From 10a3e857963165350c4d72d5a665678207926425 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 22 Apr 2020 11:53:08 -0600 Subject: [PATCH 001/195] C1 JT 042220 - added biquadratic pair/spin exchange --- .../llg_exchange.py | 2 +- src/SPIN/pair_spin_exchange.cpp | 24 +- src/SPIN/pair_spin_exchange_biquadratic.cpp | 594 ++++++++++++++++++ src/SPIN/pair_spin_exchange_biquadratic.h | 85 +++ 4 files changed, 695 insertions(+), 10 deletions(-) create mode 100644 src/SPIN/pair_spin_exchange_biquadratic.cpp create mode 100644 src/SPIN/pair_spin_exchange_biquadratic.h diff --git a/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py index 49eecb5b44..dd1c543bb3 100755 --- a/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py +++ b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py @@ -65,6 +65,6 @@ for t in range (0,N): # calc. average magnetization Sm = (S1+S2)*0.5 # calc. energy - en = -2.0*J0*(np.dot(S1,S2)) + en = -J0*(np.dot(S1,S2)) # print res. in ps for comparison with LAMMPS print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en) diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 5c5d5cb1a4..b23f4fa0cb 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -231,9 +231,15 @@ void PairSpinExchange::compute(int eflag, int vflag) if (rsq <= local_cut2) { compute_exchange(i,j,rsq,fmi,spj); - if (lattice_flag) { + + if (lattice_flag) compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); - } + + if (eflag) { + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= 0.5*hbar; + emag[i] += evdwl; + } else evdwl = 0.0; } f[i][0] += fi[0]; @@ -243,11 +249,11 @@ void PairSpinExchange::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (eflag) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; - emag[i] += evdwl; - } else evdwl = 0.0; + // if (eflag) { + // evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + // evdwl *= 0.5*hbar; + // emag[i] += evdwl; + // } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); @@ -364,8 +370,8 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], compute the mechanical force due to the exchange interaction between atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double eij[3], - double fi[3], double spi[3], double spj[3]) +void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, + double eij[3], double fi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp new file mode 100644 index 0000000000..a7f64690af --- /dev/null +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -0,0 +1,594 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. Journal of Computational Physics. +------------------------------------------------------------------------- */ + +#include "pair_spin_exchange_biquadratic.h" +#include +#include +#include +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "fix.h" +#include "force.h" +#include "neigh_list.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "utils.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairSpinExchangeBiquadratic::~PairSpinExchangeBiquadratic() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cut_spin_exchange); + memory->destroy(J1_mag); + memory->destroy(J1_mech); + memory->destroy(J2); + memory->destroy(J3); + memory->destroy(K1_mag); + memory->destroy(K1_mech); + memory->destroy(K2); + memory->destroy(K3); + memory->destroy(cutsq); // to be implemented + memory->destroy(emag); + } +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::settings(int narg, char **arg) +{ + PairSpin::settings(narg,arg); + + cut_spin_exchange_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_spin_exchange[i][j] = cut_spin_exchange_global; + } + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + // check if args correct + + if (strcmp(arg[2],"biquadratic") != 0) + error->all(FLERR,"Incorrect args in pair_style command"); + if (narg != 10) + error->all(FLERR,"Incorrect args in pair_style command"); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // get exchange arguments from input command + + const double rc = force->numeric(FLERR,arg[3]); + const double j1 = force->numeric(FLERR,arg[4]); + const double j2 = force->numeric(FLERR,arg[5]); + const double j3 = force->numeric(FLERR,arg[6]); + const double k1 = force->numeric(FLERR,arg[7]); + const double k2 = force->numeric(FLERR,arg[8]); + const double k3 = force->numeric(FLERR,arg[9]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_exchange[i][j] = rc; + J1_mag[i][j] = j1/hbar; + J1_mech[i][j] = j1; + J2[i][j] = j2; + J3[i][j] = j3; + K1_mag[i][j] = k1/hbar; + K1_mech[i][j] = k1; + K2[i][j] = k2; + K3[i][j] = k3; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinExchangeBiquadratic::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + J1_mag[j][i] = J1_mag[i][j]; + J1_mech[j][i] = J1_mech[i][j]; + J2[j][i] = J2[i][j]; + J3[j][i] = J3[i][j]; + K1_mag[j][i] = K1_mag[i][j]; + K1_mech[j][i] = K1_mech[i][j]; + K2[j][i] = K2[i][j]; + K3[j][i] = K3[i][j]; + cut_spin_exchange[j][i] = cut_spin_exchange[i][j]; + + return cut_spin_exchange_global; +} + +/* ---------------------------------------------------------------------- + extract the larger cutoff +------------------------------------------------------------------------- */ + +void *PairSpinExchangeBiquadratic::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut") == 0) return (void *) &cut_spin_exchange_global; + return NULL; +} + +/* ---------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl, ecoul; + double xi[3], eij[3]; + double delx,dely,delz; + double spi[3], spj[3]; + double fi[3], fmi[3]; + double local_cut2; + double rsq, inorm; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + double **fm = atom->fm; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // checking size of emag + + if (nlocal_max < nlocal) { // grow emag lists if necessary + nlocal_max = nlocal; + memory->grow(emag,nlocal_max,"pair/spin:emag"); + } + + // computation of the exchange interaction + // loop over atoms and their neighbors + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itype = type[i]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + emag[i] = 0.0; + + // loop on neighbors + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + evdwl = 0.0; + fi[0] = fi[1] = fi[2] = 0.0; + fmi[0] = fmi[1] = fmi[2] = 0.0; + + delx = xi[0] - x[j][0]; + dely = xi[1] - x[j][1]; + delz = xi[2] - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + inorm = 1.0/sqrt(rsq); + eij[0] = -inorm*delx; + eij[1] = -inorm*dely; + eij[2] = -inorm*delz; + + local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + + // compute exchange interaction + + if (rsq <= local_cut2) { + compute_exchange(i,j,rsq,fmi,spi,spj); + if (lattice_flag) + compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); + + if (eflag) { + evdwl -= compute_energy(i,j,rsq,spi,spj); + emag[i] += evdwl; + } else evdwl = 0.0; + } + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + +} + +/* ---------------------------------------------------------------------- + update the pair interactions fmi acting on the spin ii +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::compute_single_pair(int ii, double fmi[3]) +{ + int *type = atom->type; + double **x = atom->x; + double **sp = atom->sp; + double local_cut2; + double xi[3]; + double delx,dely,delz; + double spi[3],spj[3]; + + int j,jnum,itype,jtype,ntypes; + int k,locflag; + int *jlist,*numneigh,**firstneigh; + + double rsq; + + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // check if interaction applies to type of ii + + itype = type[ii]; + ntypes = atom->ntypes; + locflag = 0; + k = 1; + while (k <= ntypes) { + if (k <= itype) { + if (setflag[k][itype] == 1) { + locflag =1; + break; + } + k++; + } else if (k > itype) { + if (setflag[itype][k] == 1) { + locflag =1; + break; + } + k++; + } else error->all(FLERR,"Wrong type number"); + } + + // if interaction applies to type ii, + // locflag = 1 and compute pair interaction + + if (locflag == 1) { + + xi[0] = x[ii][0]; + xi[1] = x[ii][1]; + xi[2] = x[ii][2]; + spi[0] = sp[ii][0]; + spi[1] = sp[ii][1]; + spi[2] = sp[ii][2]; + + jlist = firstneigh[ii]; + jnum = numneigh[ii]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + delx = xi[0] - x[j][0]; + dely = xi[1] - x[j][1]; + delz = xi[2] - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq <= local_cut2) { + compute_exchange(ii,j,rsq,fmi,spi,spj); + } + } + } +} + +/* ---------------------------------------------------------------------- + compute exchange interaction between spins i and j +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq, + double fmi[3], double spi[3], double spj[3]) +{ + int *type = atom->type; + int itype,jtype; + double Jex,Kex,ra,sdots; + double rj,rk,r2j,r2k,ir3j,ir3k; + itype = type[i]; + jtype = type[j]; + + ra = sqrt(rsq); + rj = ra/J3[itype][jtype]; + r2j = rsq/J3[itype][jtype]/J3[itype][jtype]; + ir3j = 1.0/(rj*rj*rj); + rk = ra/K3[itype][jtype]; + r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; + ir3k = 1.0/(rk*rk*rk); + + // modified Yukawa + Jex = (1.0-J2[itype][jtype]*r2j); + Jex *= J1_mag[itype][jtype]*ir3j; + Jex *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); + + Kex = (1.0-K2[itype][jtype]*r2k); + Kex *= K1_mag[itype][jtype]*ir3k; + Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); + + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + fmi[0] += Jex*spj[0] + 2.0*Kex*spj[0]*sdots; + fmi[1] += Jex*spj[1] + 2.0*Kex*spj[1]*sdots; + fmi[2] += Jex*spj[2] + 2.0*Kex*spj[2]*sdots; +} + +/* ---------------------------------------------------------------------- + compute the mechanical force due to the exchange interaction between atom i and atom j +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, double rsq, + double eij[3], double fi[3], double spi[3], double spj[3]) +{ + int *type = atom->type; + int itype,jtype; + double Jex,Jex_mech,Kex,Kex_mech,ra,sdots; + double rj,rk,r2j,r2k,ir3j,ir3k; + itype = type[i]; + jtype = type[j]; + + ra = sqrt(rsq); + rj = ra/J3[itype][jtype]; + r2j = rsq/J3[itype][jtype]/J3[itype][jtype]; + ir3j = 1.0/(rj*rj*rj); + rk = ra/K3[itype][jtype]; + r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; + ir3k = 1.0/(rk*rk*rk); + + // modified Yukawa + Jex_mech = J2[itype][jtype]*2.0*ra/(J3[itype][jtype]*J3[itype][jtype]); + Jex_mech += (3.0/ra+1.0/J3[itype][jtype])*(1.0-J2[itype][jtype]*r2j); + Jex_mech *= -J1_mech[itype][jtype]*ir3j; + Jex_mech *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); + + Kex_mech = K2[itype][jtype]*2.0*ra/(K3[itype][jtype]*K3[itype][jtype]); + Kex_mech += (3.0/ra+1.0/K3[itype][jtype])*(1.0-K2[itype][jtype]*r2k); + Kex_mech *= -K1_mech[itype][jtype]*ir3k; + Kex_mech *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); + + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + fi[0] -= (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[0]; + fi[1] -= (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[1]; + fi[2] -= (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[2]; +} + +/* ---------------------------------------------------------------------- + compute energy of spin pair i and j +------------------------------------------------------------------------- */ + +double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, + double spi[3], double spj[3]) +{ + int *type = atom->type; + int itype,jtype; + double Jex,Kex,ra,sdots; + double rj,rk,r2j,r2k,ir3j,ir3k; + double energy = 0.0; + itype = type[i]; + jtype = type[j]; + + ra = sqrt(rsq); + rj = ra/J3[itype][jtype]; + r2j = rsq/J3[itype][jtype]/J3[itype][jtype]; + ir3j = 1.0/(rj*rj*rj); + rk = ra/K3[itype][jtype]; + r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; + ir3k = 1.0/(rk*rk*rk); + + // modified Yukawa + Jex = (1.0-J2[itype][jtype]*r2j); + Jex *= J1_mech[itype][jtype]*ir3j; + Jex *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); + + Kex = (1.0-K2[itype][jtype]*r2k); + Kex *= K1_mech[itype][jtype]*ir3k; + Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); + + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + energy = 0.5*(Jex*sdots + Kex*sdots*sdots); + return energy; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cut_spin_exchange,n+1,n+1,"pair/spin/exchange:cut_spin_exchange"); + memory->create(J1_mag,n+1,n+1,"pair/spin/exchange:J1_mag"); + memory->create(J1_mech,n+1,n+1,"pair/spin/exchange:J1_mech"); + memory->create(J2,n+1,n+1,"pair/spin/exchange:J2"); + memory->create(J3,n+1,n+1,"pair/spin/exchange:J3"); + memory->create(K1_mag,n+1,n+1,"pair/spin/exchange:J1_mag"); + memory->create(K1_mech,n+1,n+1,"pair/spin/exchange:J1_mech"); + memory->create(K2,n+1,n+1,"pair/spin/exchange:J2"); + memory->create(K3,n+1,n+1,"pair/spin/exchange:J3"); + memory->create(cutsq,n+1,n+1,"pair:cutsq"); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&J1_mag[i][j],sizeof(double),1,fp); + fwrite(&J1_mech[i][j],sizeof(double),1,fp); + fwrite(&J2[i][j],sizeof(double),1,fp); + fwrite(&J3[i][j],sizeof(double),1,fp); + fwrite(&K1_mag[i][j],sizeof(double),1,fp); + fwrite(&K1_mech[i][j],sizeof(double),1,fp); + fwrite(&K2[i][j],sizeof(double),1,fp); + fwrite(&K3[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + utils::sfread(FLERR,&J1_mag[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&J1_mech[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&J2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&J3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&K1_mag[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&K1_mech[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&K2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&K3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_spin_exchange[i][j],sizeof(double),1,fp,NULL,error); + } + MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K1_mag[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world); + } + } + } +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::write_restart_settings(FILE *fp) +{ + fwrite(&cut_spin_exchange_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinExchangeBiquadratic::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + utils::sfread(FLERR,&cut_spin_exchange_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + } + MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h new file mode 100644 index 0000000000..6fb9a7a94c --- /dev/null +++ b/src/SPIN/pair_spin_exchange_biquadratic.h @@ -0,0 +1,85 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(spin/exchange/biquadratic,PairSpinExchangeBiquadratic) + +#else + +#ifndef LMP_PAIR_SPIN_EXCHANGE_BIQUADRATIC_H +#define LMP_PAIR_SPIN_EXCHANGE_BIQUADRATIC_H + +#include "pair_spin.h" + +namespace LAMMPS_NS { + +class PairSpinExchangeBiquadratic : public PairSpin { + public: + PairSpinExchangeBiquadratic(LAMMPS *lmp) : PairSpin(lmp) {} + virtual ~PairSpinExchangeBiquadratic(); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void *extract(const char *, int &); + + void compute(int, int); + void compute_single_pair(int, double *); + + void compute_exchange(int, int, double, double *, double *, double *); + void compute_exchange_mech(int, int, double, double *, double *, double *, double *); + double compute_energy(int , int , double , double *, double *); + + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + + double cut_spin_exchange_global; // global exchange cutoff distance + + protected: + double **J1_mag; // H exchange coeffs in eV + double **J1_mech; // mech exchange coeffs in + double **J2, **J3; // J1 in eV, J2 in Ang-1, J3 in Ang + double **K1_mag; // Bi exchange coeffs in eV + double **K1_mech; // mech exchange coeffs in + double **K2, **K3; // K1 in eV, K2 Ang-1, K3 in Ang + double **cut_spin_exchange; // cutoff distance exchange + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_spin command + +Self-explanatory. + +E: Spin simulations require metal unit style + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair spin requires atom attribute spin + +The atom style defined does not have these attributes. + +*/ From e941670f2c7ae02a22ce1617a01fa967dbeaff56 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 13 Jul 2020 14:43:14 -0600 Subject: [PATCH 002/195] Commit modif biquad --- doc/src/fix_precession_spin.rst | 2 +- src/SPIN/pair_spin_dipole_cut.cpp | 5 +++-- src/SPIN/pair_spin_dipole_long.cpp | 12 ++++++++---- 3 files changed, 12 insertions(+), 7 deletions(-) diff --git a/doc/src/fix_precession_spin.rst b/doc/src/fix_precession_spin.rst index 783963af72..043c5cb200 100644 --- a/doc/src/fix_precession_spin.rst +++ b/doc/src/fix_precession_spin.rst @@ -62,7 +62,7 @@ with: The field value in Tesla is multiplied by the gyromagnetic ratio, :math:`g \cdot \mu_B/\hbar`, converting it into a precession frequency in -rad.THz (in metal units and with :math:`\mu_B = 5.788 eV/T`). +rad.THz (in metal units and with :math:`\mu_B = 5.788\cdot 10^{-5}` eV/T). As a comparison, the figure below displays the simulation of a single spin (of norm :math:`\mu_i = 1.0`) submitted to an external diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index cdae3c0bab..e18c24bcc0 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -48,9 +48,10 @@ PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp) hbar = force->hplanck/MY_2PI; // eV/(rad.THz) mub = 9.274e-4; // in A.Ang^2 - mu_0 = 785.15; // in eV/Ang/A^2 + // mu_0 = 785.15; // in eV/Ang/A^2 + mu_0 = 784.15; // in eV/Ang/A^2 mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 - //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV + // mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz } diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index aeb916cfae..5ac3b276d2 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -52,7 +52,7 @@ PairSpinDipoleLong::PairSpinDipoleLong(LAMMPS *lmp) : PairSpin(lmp) hbar = force->hplanck/MY_2PI; // eV/(rad.THz) mub = 9.274e-4; // in A.Ang^2 - mu_0 = 785.15; // in eV/Ang/A^2 + mu_0 = 784.15; // in eV/Ang/A^2 mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz @@ -136,10 +136,11 @@ void PairSpinDipoleLong::init_style() // insure use of KSpace long-range solver, set g_ewald - if (force->kspace == NULL) - error->all(FLERR,"Pair style requires a KSpace style"); + // if (force->kspace == NULL) + // error->all(FLERR,"Pair style requires a KSpace style"); - g_ewald = force->kspace->g_ewald; + // g_ewald = force->kspace->g_ewald; + g_ewald = 1.0; } /* ---------------------------------------------------------------------- @@ -220,6 +221,9 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) memory->grow(emag,nlocal_max,"pair/spin:emag"); } + + printf("test gewald %g \n",g_ewald); + pre1 = 2.0 * g_ewald / MY_PIS; pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS; pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS; From 7054c82b679031845592e28b400c4b1a5d2c890f Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 24 Aug 2020 09:23:31 -0600 Subject: [PATCH 003/195] added BS function to pair/spin/biquadractic --- src/SPIN/pair_spin_exchange_biquadratic.cpp | 102 ++++++++++++++------ 1 file changed, 70 insertions(+), 32 deletions(-) diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index a7f64690af..20cea77396 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -375,15 +375,24 @@ void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq, rk = ra/K3[itype][jtype]; r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; ir3k = 1.0/(rk*rk*rk); + + // BS model + Jex = 4.0*J1_mag[itype][jtype]*r2j; + Jex *= (1.0-J2[itype][jtype]*r2j); + Jex *= exp(-r2j); + + Kex = 4.0*K1_mag[itype][jtype]*r2k; + Kex *= (1.0-K2[itype][jtype]*r2k); + Kex *= exp(-r2k); // modified Yukawa - Jex = (1.0-J2[itype][jtype]*r2j); - Jex *= J1_mag[itype][jtype]*ir3j; - Jex *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); - - Kex = (1.0-K2[itype][jtype]*r2k); - Kex *= K1_mag[itype][jtype]*ir3k; - Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); + // Jex = (1.0-J2[itype][jtype]*r2j); + // Jex *= J1_mag[itype][jtype]*ir3j; + // Jex *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); + // + // Kex = (1.0-K2[itype][jtype]*r2k); + // Kex *= K1_mag[itype][jtype]*ir3k; + // Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); @@ -402,28 +411,48 @@ void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, double rsq int *type = atom->type; int itype,jtype; double Jex,Jex_mech,Kex,Kex_mech,ra,sdots; - double rj,rk,r2j,r2k,ir3j,ir3k; + // double rj,rk,r2j,r2k,ir3j,ir3k; + double rja,rka,rjr,rkr,iJ3,iK3; itype = type[i]; jtype = type[j]; - ra = sqrt(rsq); - rj = ra/J3[itype][jtype]; - r2j = rsq/J3[itype][jtype]/J3[itype][jtype]; - ir3j = 1.0/(rj*rj*rj); - rk = ra/K3[itype][jtype]; - r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; - ir3k = 1.0/(rk*rk*rk); + // ra = sqrt(rsq); + // rj = ra/J3[itype][jtype]; + // r2j = rsq/J3[itype][jtype]/J3[itype][jtype]; + // ir3j = 1.0/(rj*rj*rj); + // rk = ra/K3[itype][jtype]; + // r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; + // ir3k = 1.0/(rk*rk*rk); - // modified Yukawa - Jex_mech = J2[itype][jtype]*2.0*ra/(J3[itype][jtype]*J3[itype][jtype]); - Jex_mech += (3.0/ra+1.0/J3[itype][jtype])*(1.0-J2[itype][jtype]*r2j); - Jex_mech *= -J1_mech[itype][jtype]*ir3j; - Jex_mech *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); + Jex = J1_mech[itype][jtype]; + iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]); + Kex = K1_mech[itype][jtype]; + iK3 = 1.0/(K3[itype][jtype]*K3[itype][jtype]); + + rja = rsq*iJ3; + rjr = sqrt(rsq)*iJ3; + rka = rsq*iK3; + rkr = sqrt(rsq)*iK3; + + // BS model + Jex_mech = 1.0-rja-J2[itype][jtype]*rja*(2.0-rja); + Jex_mech *= 8.0*Jex*rjr*exp(-rja); + Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + Kex_mech = 1.0-rka-K2[itype][jtype]*rka*(2.0-rka); + Kex_mech *= 8.0*Kex*rkr*exp(-rka); + Kex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - Kex_mech = K2[itype][jtype]*2.0*ra/(K3[itype][jtype]*K3[itype][jtype]); - Kex_mech += (3.0/ra+1.0/K3[itype][jtype])*(1.0-K2[itype][jtype]*r2k); - Kex_mech *= -K1_mech[itype][jtype]*ir3k; - Kex_mech *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); + // modified Yukawa + // Jex_mech = J2[itype][jtype]*2.0*ra/(J3[itype][jtype]*J3[itype][jtype]); + // Jex_mech += (3.0/ra+1.0/J3[itype][jtype])*(1.0-J2[itype][jtype]*r2j); + // Jex_mech *= -J1_mech[itype][jtype]*ir3j; + // Jex_mech *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); + + // Kex_mech = K2[itype][jtype]*2.0*ra/(K3[itype][jtype]*K3[itype][jtype]); + // Kex_mech += (3.0/ra+1.0/K3[itype][jtype])*(1.0-K2[itype][jtype]*r2k); + // Kex_mech *= -K1_mech[itype][jtype]*ir3k; + // Kex_mech *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); @@ -454,15 +483,24 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, rk = ra/K3[itype][jtype]; r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; ir3k = 1.0/(rk*rk*rk); - + + // BS model + Jex = 4.0*J1_mech[itype][jtype]*r2j; + Jex *= (1.0-J2[itype][jtype]*r2j); + Jex *= exp(-r2j); + + Kex = 4.0*K1_mech[itype][jtype]*r2k; + Kex *= (1.0-K2[itype][jtype]*r2k); + Kex *= exp(-r2k); + // modified Yukawa - Jex = (1.0-J2[itype][jtype]*r2j); - Jex *= J1_mech[itype][jtype]*ir3j; - Jex *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); - - Kex = (1.0-K2[itype][jtype]*r2k); - Kex *= K1_mech[itype][jtype]*ir3k; - Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); + // Jex = (1.0-J2[itype][jtype]*r2j); + // Jex *= J1_mech[itype][jtype]*ir3j; + // Jex *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); + // + // Kex = (1.0-K2[itype][jtype]*r2k); + // Kex *= K1_mech[itype][jtype]*ir3k; + // Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); From 901fe9d3aa494f1ec92867e4fbc1a26e18222c99 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 15 Sep 2020 18:22:11 -0600 Subject: [PATCH 004/195] modification of pair spin exchange/biquadratic, to offset ground state spin pressure --- src/SPIN/compute_spin.cpp | 37 +++++++++++++++++++-- src/SPIN/pair_spin_exchange_biquadratic.cpp | 9 +++-- 2 files changed, 42 insertions(+), 4 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 94eff27f53..ca3c40e11a 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -46,6 +46,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); vector_flag = 1; + // size_vector = 7; size_vector = 6; extvector = 0; @@ -148,15 +149,19 @@ void ComputeSpin::compute_vector() int i; int countsp, countsptot; double mag[4], magtot[4]; + double m2, m2tot; + double m4, m4tot; double magenergy, magenergytot; double tempnum, tempnumtot; double tempdenom, tempdenomtot; - double spintemperature; + double spintemperature,binder; invoked_vector = update->ntimestep; countsp = countsptot = 0.0; mag[0] = mag[1] = mag[2] = mag[3] = 0.0; + // m2 = m2tot = 0.0; + // m4 = m4tot = 0.0; magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0; magenergy = magenergytot = 0.0; tempnum = tempnumtot = 0.0; @@ -176,10 +181,25 @@ void ComputeSpin::compute_vector() for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (atom->sp_flag) { + + // compute first moment + mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; + // compute second moment + + // m2 += sp[i][0]*sp[i][0]; + // m2 += sp[i][1]*sp[i][1]; + // m2 += sp[i][2]*sp[i][2]; + + // compute fourth moment + + // m4 += sp[i][0]*sp[i][0]*sp[i][0]*sp[i][0]; + // m4 += sp[i][1]*sp[i][1]*sp[i][1]*sp[i][1]; + // m4 += sp[i][2]*sp[i][2]*sp[i][2]*sp[i][2]; + // update magnetic precession energies if (precession_spin_flag) { @@ -206,26 +226,39 @@ void ComputeSpin::compute_vector() } MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); + // MPI_Allreduce(&m2,&m2tot,1,MPI_DOUBLE,MPI_SUM,world); + // MPI_Allreduce(&m4,&m4tot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempdenom,&tempdenomtot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&countsp,&countsptot,1,MPI_INT,MPI_SUM,world); + // compute average magnetization + double scale = 1.0/countsptot; magtot[0] *= scale; magtot[1] *= scale; magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); + + // compute spin temperature + spintemperature = hbar*tempnumtot; spintemperature /= (2.0*kb*tempdenomtot); + // compute Binder cumulant + + // m2tot *= scale; + // m4tot *= scale; + // binder = 1.0 - m4tot/(3.0*m2tot*m2tot); + vector[0] = magtot[0]; vector[1] = magtot[1]; vector[2] = magtot[2]; vector[3] = magtot[3]; vector[4] = magenergytot; vector[5] = spintemperature; - + // vector[6] = binder; } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 20cea77396..812ccf40ab 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -454,11 +454,15 @@ void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, double rsq // Kex_mech *= -K1_mech[itype][jtype]*ir3k; // Kex_mech *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); - sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + // sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2] - 1.0); fi[0] -= (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[0]; fi[1] -= (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[1]; fi[2] -= (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[2]; + // fi[0] += (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[0]; + // fi[1] += (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[1]; + // fi[2] += (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[2]; } /* ---------------------------------------------------------------------- @@ -502,7 +506,8 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, // Kex *= K1_mech[itype][jtype]*ir3k; // Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); - sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + // sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2] - 1.0); energy = 0.5*(Jex*sdots + Kex*sdots*sdots); return energy; From 7d5109454f02bde06f625065e18f4506701446ac Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 15 Sep 2020 20:16:48 -0600 Subject: [PATCH 005/195] correcting small issue with offset of biquadratic exchange --- src/SPIN/pair_spin_exchange_biquadratic.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 812ccf40ab..61b3df70ce 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -455,11 +455,11 @@ void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, double rsq // Kex_mech *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); // sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2] - 1.0); + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - fi[0] -= (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[0]; - fi[1] -= (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[1]; - fi[2] -= (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[2]; + fi[0] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[0]; + fi[1] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[1]; + fi[2] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[2]; // fi[0] += (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[0]; // fi[1] += (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[1]; // fi[2] += (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[2]; @@ -507,9 +507,9 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, // Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); // sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2] - 1.0); + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - energy = 0.5*(Jex*sdots + Kex*sdots*sdots); + energy = 0.5*(Jex*(sdots-1.0) + Kex*(sdots*sdots-1.0)); return energy; } From 9aba7b00505e3d33771d308b4253f310cad9297e Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 28 Sep 2020 15:42:26 -0600 Subject: [PATCH 006/195] adding a kokkos/spin atom style --- src/KOKKOS/kokkos_type.h | 60 +++++++++++ src/SPIN/compute_spin.cpp | 24 ----- src/SPIN/pair_spin_exchange.cpp | 41 ++++---- src/SPIN/pair_spin_exchange_biquadratic.cpp | 107 ++++++-------------- src/SPIN/pair_spin_neel.cpp | 8 +- 5 files changed, 117 insertions(+), 123 deletions(-) diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index c8fccaf409..a3ebe4f030 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -714,6 +714,39 @@ typedef tdual_virial_array::t_dev_um t_virial_array_um; typedef tdual_virial_array::t_dev_const_um t_virial_array_const_um; typedef tdual_virial_array::t_dev_const_randomread t_virial_array_randomread; +// Spin Types + +//3d SP_FLOAT array n*4 +#ifdef LMP_KOKKOS_NO_LEGACY +typedef Kokkos::DualView tdual_sp_array; +#else +typedef Kokkos::DualView tdual_sp_array; +#endif +typedef tdual_sp_array::t_dev t_sp_array; +typedef tdual_sp_array::t_dev_const t_sp_array_const; +typedef tdual_sp_array::t_dev_um t_sp_array_um; +typedef tdual_sp_array::t_dev_const_um t_sp_array_const_um; +typedef tdual_sp_array::t_dev_const_randomread t_sp_array_randomread; + +//3d FM_FLOAT array n*3 + +typedef Kokkos::DualView tdual_fm_array; +typedef tdual_fm_array::t_dev t_fm_array; +typedef tdual_fm_array::t_dev_const t_fm_array_const; +typedef tdual_fm_array::t_dev_um t_fm_array_um; +typedef tdual_fm_array::t_dev_const_um t_fm_array_const_um; +typedef tdual_fm_array::t_dev_const_randomread t_fm_array_randomread; + +//3d FML_FLOAT array n*3 + +typedef Kokkos::DualView tdual_fm_long_array; +typedef tdual_fm_long_array::t_dev t_fm_long_array; +typedef tdual_fm_long_array::t_dev_const t_fm_long_array_const; +typedef tdual_fm_long_array::t_dev_um t_fm_long_array_um; +typedef tdual_fm_long_array::t_dev_const_um t_fm_long_array_const_um; +typedef tdual_fm_long_array::t_dev_const_randomread t_fm_long_array_randomread; + + //Energy Types //1d E_FLOAT array n @@ -950,6 +983,33 @@ typedef tdual_virial_array::t_host_um t_virial_array_um; typedef tdual_virial_array::t_host_const_um t_virial_array_const_um; typedef tdual_virial_array::t_host_const_randomread t_virial_array_randomread; +// Spin types + +//2d X_FLOAT array n*3 +typedef Kokkos::DualView tdual_sp_array; +typedef tdual_sp_array::t_host t_sp_array; +typedef tdual_sp_array::t_host_const t_sp_array_const; +typedef tdual_sp_array::t_host_um t_sp_array_um; +typedef tdual_sp_array::t_host_const_um t_sp_array_const_um; +typedef tdual_sp_array::t_host_const_randomread t_sp_array_randomread; + +//2d F_FLOAT array n*3 +typedef Kokkos::DualView tdual_fm_array; +//typedef Kokkos::DualView tdual_f_array; +typedef tdual_fm_array::t_host t_fm_array; +typedef tdual_fm_array::t_host_const t_fm_array_const; +typedef tdual_fm_array::t_host_um t_fm_array_um; +typedef tdual_fm_array::t_host_const_um t_fm_array_const_um; +typedef tdual_fm_array::t_host_const_randomread t_fm_array_randomread; + +//2d F_FLOAT array n*3 +typedef Kokkos::DualView tdual_fm_long_array; +//typedef Kokkos::DualView tdual_f_array; +typedef tdual_fm_long_array::t_host t_fm_long_array; +typedef tdual_fm_long_array::t_host_const t_fm_long_array_const; +typedef tdual_fm_long_array::t_host_um t_fm_long_array_um; +typedef tdual_fm_long_array::t_host_const_um t_fm_long_array_const_um; +typedef tdual_fm_long_array::t_host_const_randomread t_fm_long_array_randomread; //Energy Types diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index ca3c40e11a..5edfb04645 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -46,7 +46,6 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); vector_flag = 1; - // size_vector = 7; size_vector = 6; extvector = 0; @@ -160,8 +159,6 @@ void ComputeSpin::compute_vector() countsp = countsptot = 0.0; mag[0] = mag[1] = mag[2] = mag[3] = 0.0; - // m2 = m2tot = 0.0; - // m4 = m4tot = 0.0; magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0; magenergy = magenergytot = 0.0; tempnum = tempnumtot = 0.0; @@ -188,18 +185,6 @@ void ComputeSpin::compute_vector() mag[1] += sp[i][1]; mag[2] += sp[i][2]; - // compute second moment - - // m2 += sp[i][0]*sp[i][0]; - // m2 += sp[i][1]*sp[i][1]; - // m2 += sp[i][2]*sp[i][2]; - - // compute fourth moment - - // m4 += sp[i][0]*sp[i][0]*sp[i][0]*sp[i][0]; - // m4 += sp[i][1]*sp[i][1]*sp[i][1]*sp[i][1]; - // m4 += sp[i][2]*sp[i][2]*sp[i][2]*sp[i][2]; - // update magnetic precession energies if (precession_spin_flag) { @@ -226,8 +211,6 @@ void ComputeSpin::compute_vector() } MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); - // MPI_Allreduce(&m2,&m2tot,1,MPI_DOUBLE,MPI_SUM,world); - // MPI_Allreduce(&m4,&m4tot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempdenom,&tempdenomtot,1,MPI_DOUBLE,MPI_SUM,world); @@ -246,19 +229,12 @@ void ComputeSpin::compute_vector() spintemperature = hbar*tempnumtot; spintemperature /= (2.0*kb*tempdenomtot); - // compute Binder cumulant - - // m2tot *= scale; - // m4tot *= scale; - // binder = 1.0 - m4tot/(3.0*m2tot*m2tot); - vector[0] = magtot[0]; vector[1] = magtot[1]; vector[2] = magtot[2]; vector[3] = magtot[3]; vector[4] = magenergytot; vector[5] = spintemperature; - // vector[6] = binder; } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index b23f4fa0cb..611230c73e 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -240,28 +240,26 @@ void PairSpinExchange::compute(int eflag, int vflag) evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; + } + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - // if (eflag) { - // evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - // evdwl *= 0.5*hbar; - // emag[i] += evdwl; - // } else evdwl = 0.0; - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); } } if (vflag_fdotr) virial_fdotr_compute(); - } /* ---------------------------------------------------------------------- @@ -389,9 +387,12 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, Jex_mech *= 8.0*Jex*rr*exp(-ra); Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - fi[0] -= Jex_mech*eij[0]; - fi[1] -= Jex_mech*eij[1]; - fi[2] -= Jex_mech*eij[2]; + fi[0] -= 0.5*Jex_mech*eij[0]; + fi[1] -= 0.5*Jex_mech*eij[1]; + fi[2] -= 0.5*Jex_mech*eij[2]; + // fi[0] -= Jex_mech*eij[0]; + // fi[1] -= Jex_mech*eij[1]; + // fi[2] -= Jex_mech*eij[2]; } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 61b3df70ce..cf351e6539 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -246,6 +246,7 @@ void PairSpinExchangeBiquadratic::compute(int eflag, int vflag) if (rsq <= local_cut2) { compute_exchange(i,j,rsq,fmi,spi,spj); + if (lattice_flag) compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); @@ -253,22 +254,26 @@ void PairSpinExchangeBiquadratic::compute(int eflag, int vflag) evdwl -= compute_energy(i,j,rsq,spi,spj); emag[i] += evdwl; } else evdwl = 0.0; + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; + } + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); } } if (vflag_fdotr) virial_fdotr_compute(); - } /* ---------------------------------------------------------------------- @@ -363,20 +368,13 @@ void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq, { int *type = atom->type; int itype,jtype; - double Jex,Kex,ra,sdots; - double rj,rk,r2j,r2k,ir3j,ir3k; + double Jex,Kex,r2j,r2k,sdots; itype = type[i]; jtype = type[j]; - ra = sqrt(rsq); - rj = ra/J3[itype][jtype]; r2j = rsq/J3[itype][jtype]/J3[itype][jtype]; - ir3j = 1.0/(rj*rj*rj); - rk = ra/K3[itype][jtype]; - r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; - ir3k = 1.0/(rk*rk*rk); + r2k = rsq/J3[itype][jtype]/J3[itype][jtype]; - // BS model Jex = 4.0*J1_mag[itype][jtype]*r2j; Jex *= (1.0-J2[itype][jtype]*r2j); Jex *= exp(-r2j); @@ -385,45 +383,27 @@ void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq, Kex *= (1.0-K2[itype][jtype]*r2k); Kex *= exp(-r2k); - // modified Yukawa - // Jex = (1.0-J2[itype][jtype]*r2j); - // Jex *= J1_mag[itype][jtype]*ir3j; - // Jex *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); - // - // Kex = (1.0-K2[itype][jtype]*r2k); - // Kex *= K1_mag[itype][jtype]*ir3k; - // Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); - sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - fmi[0] += Jex*spj[0] + 2.0*Kex*spj[0]*sdots; - fmi[1] += Jex*spj[1] + 2.0*Kex*spj[1]*sdots; - fmi[2] += Jex*spj[2] + 2.0*Kex*spj[2]*sdots; + fmi[0] += (Jex*spj[0] + 2.0*Kex*spj[0]*sdots); + fmi[1] += (Jex*spj[1] + 2.0*Kex*spj[1]*sdots); + fmi[2] += (Jex*spj[2] + 2.0*Kex*spj[2]*sdots); } /* ---------------------------------------------------------------------- compute the mechanical force due to the exchange interaction between atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, double rsq, - double eij[3], double fi[3], double spi[3], double spj[3]) +void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, + double rsq, double eij[3], double fi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype,jtype; double Jex,Jex_mech,Kex,Kex_mech,ra,sdots; - // double rj,rk,r2j,r2k,ir3j,ir3k; double rja,rka,rjr,rkr,iJ3,iK3; itype = type[i]; jtype = type[j]; - // ra = sqrt(rsq); - // rj = ra/J3[itype][jtype]; - // r2j = rsq/J3[itype][jtype]/J3[itype][jtype]; - // ir3j = 1.0/(rj*rj*rj); - // rk = ra/K3[itype][jtype]; - // r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; - // ir3k = 1.0/(rk*rk*rk); - Jex = J1_mech[itype][jtype]; iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]); Kex = K1_mech[itype][jtype]; @@ -434,35 +414,22 @@ void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, double rsq rka = rsq*iK3; rkr = sqrt(rsq)*iK3; - // BS model Jex_mech = 1.0-rja-J2[itype][jtype]*rja*(2.0-rja); Jex_mech *= 8.0*Jex*rjr*exp(-rja); - Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + // Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); Kex_mech = 1.0-rka-K2[itype][jtype]*rka*(2.0-rka); Kex_mech *= 8.0*Kex*rkr*exp(-rka); - Kex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + // Kex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - // modified Yukawa - // Jex_mech = J2[itype][jtype]*2.0*ra/(J3[itype][jtype]*J3[itype][jtype]); - // Jex_mech += (3.0/ra+1.0/J3[itype][jtype])*(1.0-J2[itype][jtype]*r2j); - // Jex_mech *= -J1_mech[itype][jtype]*ir3j; - // Jex_mech *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); - - // Kex_mech = K2[itype][jtype]*2.0*ra/(K3[itype][jtype]*K3[itype][jtype]); - // Kex_mech += (3.0/ra+1.0/K3[itype][jtype])*(1.0-K2[itype][jtype]*r2k); - // Kex_mech *= -K1_mech[itype][jtype]*ir3k; - // Kex_mech *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); - - // sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - fi[0] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[0]; - fi[1] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[1]; - fi[2] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[2]; - // fi[0] += (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[0]; - // fi[1] += (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[1]; - // fi[2] += (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[2]; + fi[0] -= 0.5*(Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[0]; + fi[1] -= 0.5*(Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[1]; + fi[2] -= 0.5*(Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[2]; + // fi[0] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[0]; + // fi[1] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[1]; + // fi[2] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[2]; } /* ---------------------------------------------------------------------- @@ -488,7 +455,6 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; ir3k = 1.0/(rk*rk*rk); - // BS model Jex = 4.0*J1_mech[itype][jtype]*r2j; Jex *= (1.0-J2[itype][jtype]*r2j); Jex *= exp(-r2j); @@ -497,19 +463,10 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, Kex *= (1.0-K2[itype][jtype]*r2k); Kex *= exp(-r2k); - // modified Yukawa - // Jex = (1.0-J2[itype][jtype]*r2j); - // Jex *= J1_mech[itype][jtype]*ir3j; - // Jex *= exp((J3[itype][jtype]-ra)/J3[itype][jtype]); - // - // Kex = (1.0-K2[itype][jtype]*r2k); - // Kex *= K1_mech[itype][jtype]*ir3k; - // Kex *= exp((K3[itype][jtype]-ra)/K3[itype][jtype]); - - // sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); energy = 0.5*(Jex*(sdots-1.0) + Kex*(sdots*sdots-1.0)); + // energy = 0.5*(Jex*(sdots) + Kex*(sdots*sdots-1.0)); return energy; } diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 4fd8ecc215..fc7cb6ab9a 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -262,8 +262,8 @@ void PairSpinNeel::compute(int eflag, int vflag) fm[i][2] += fmi[2]; if (eflag) { - evdwl = compute_neel_energy(i,j,rsq,eij,spi,spj); - evdwl *= 0.5*hbar; + evdwl -= compute_neel_energy(i,j,rsq,eij,spi,spj); + // evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; @@ -588,12 +588,12 @@ double PairSpinNeel::compute_neel_energy(int i, int j, double rsq, double eij[3] // compute Neel's functions ra = rsq/g3[itype][jtype]/g3[itype][jtype]; - gr = 4.0*g1[itype][jtype]*ra; + gr = 4.0*g1_mech[itype][jtype]*ra; gr *= (1.0-g2[itype][jtype]*ra); gr *= exp(-ra); ra = rsq/q3[itype][jtype]/q3[itype][jtype]; - qr = 4.0*q1[itype][jtype]*ra; + qr = 4.0*q1_mech[itype][jtype]*ra; qr *= (1.0-q2[itype][jtype]*ra); qr *= exp(-ra); From f0729551ae3798edccd44521cbf015e3d5d19fb7 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 28 Sep 2020 16:54:10 -0600 Subject: [PATCH 007/195] adding for good new kokkos spin style --- src/KOKKOS/atom_vec_spin_kokkos.cpp | 1297 +++++++++++++++++++++++++++ src/KOKKOS/atom_vec_spin_kokkos.h | 132 +++ 2 files changed, 1429 insertions(+) create mode 100644 src/KOKKOS/atom_vec_spin_kokkos.cpp create mode 100644 src/KOKKOS/atom_vec_spin_kokkos.h diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp new file mode 100644 index 0000000000..8a7dd3317c --- /dev/null +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -0,0 +1,1297 @@ +/* ---------------------------------------------------------------------- + + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. Journal of Computational Physics. +------------------------------------------------------------------------- */ + +#include "atom_vec_spin_kokkos.h" +#include +#include +#include "atom_kokkos.h" +#include "comm_kokkos.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "memory_kokkos.h" +#include "modify.h" +#include "utils.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecSpinKokkos::AtomVecSpinKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +{ + molecular = 0; + mass_type = 1; + forceclearflag = 1; + + comm_x_only = comm_f_only = 0; + size_forward = 7; + size_reverse = 9; + size_border = 10; + size_velocity = 3; + size_data_atom = 9; + size_data_vel = 4; + xcol_data = 4; + + atom->sp_flag = 1; + + k_count = DAT::tdual_int_1d("atom::k_count",1); + atomKK = (AtomKokkos *) atom; + commKK = (CommKokkos *) comm; +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::grow(int n) +{ + int step = MAX(DELTA,nmax*0.01); + if (n == 0) nmax += step; + else nmax = n; + atomKK->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + atomKK->sync(Device,ALL_MASK); + atomKK->modified(Device,ALL_MASK); + + memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); + memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); + memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); + memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); + + // allocating mech. quantities + + memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,"atom:x"); + memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,"atom:v"); + memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,"atom:f"); + + // allocating mag. quantities + + memoryKK->grow_kokkos(atomKK->k_sp,atomKK->sp,nmax,"atom:sp"); + memoryKK->grow_kokkos(atomKK->k_fm,atomKK->fm,nmax,"atom:fm"); + memoryKK->grow_kokkos(atomKK->k_fm_long,atomKK->fm_long,nmax,"atom:fm_long"); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::grow_reset() +{ + tag = atomKK->tag; + d_tag = atomKK->k_tag.d_view; + h_tag = atomKK->k_tag.h_view; + + type = atomKK->type; + d_type = atomKK->k_type.d_view; + h_type = atomKK->k_type.h_view; + mask = atomKK->mask; + d_mask = atomKK->k_mask.d_view; + h_mask = atomKK->k_mask.h_view; + image = atomKK->image; + d_image = atomKK->k_image.d_view; + h_image = atomKK->k_image.h_view; + + x = atomKK->x; + d_x = atomKK->k_x.d_view; + h_x = atomKK->k_x.h_view; + v = atomKK->v; + d_v = atomKK->k_v.d_view; + h_v = atomKK->k_v.h_view; + f = atomKK->f; + d_f = atomKK->k_f.d_view; + h_f = atomKK->k_f.h_view; + + sp = atomKK->sp; + d_sp = atomKK->k_sp.d_view; + h_sp = atomKK->k_sp.h_view; + fm = atom->fm; + d_fm = atomKK->k_fm.d_view; + h_fm = atomKK->k_fm.h_view; + fm_long = atom->fm_long; + d_fm_long = atomKK->k_fm_long.d_view; + h_fm_long = atomKK->k_fm_long.h_view; +} + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::copy(int i, int j, int delflag) +{ + h_tag[j] = h_tag[i]; + h_type[j] = h_type[i]; + mask[j] = mask[i]; + h_image[j] = h_image[i]; + h_x(j,0) = h_x(i,0); + h_x(j,1) = h_x(i,1); + h_x(j,2) = h_x(i,2); + h_v(j,0) = h_v(i,0); + h_v(j,1) = h_v(i,1); + h_v(j,2) = h_v(i,2); + + h_sp(j,0) = h_sp(i,0) + h_sp(j,1) = h_sp(i,1) + h_sp(j,2) = h_sp(i,2) + h_sp(j,3) = h_sp(i,3) + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecSpinKokkos_PackComm { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array_randomread _x; + typename ArrayTypes::t_sp_array_randomread _sp; + typename ArrayTypes::t_xfloat_2d_um _buf; + typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; + X_FLOAT _pbc[6]; + + AtomVecSpinKokkos_PackComm( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_sp_array &sp, + const typename DAT::tdual_xfloat_2d &buf, + const typename DAT::tdual_int_2d &list, + const int & iswap, + const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, + const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): + _x(x.view()),_sp(sp.view()), + _list(list.view()),_iswap(iswap), + _xprd(xprd),_yprd(yprd),_zprd(zprd), + _xy(xy),_xz(xz),_yz(yz) { + const size_t maxsend = (buf.view().extent(0)*buf.view().extent(1))/3; + // const size_t elements = 3; + const size_t elements = 7; + buffer_view(_buf,buf,maxsend,elements); + _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; + _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + _buf(i,3) = _sp(j,0); + _buf(i,4) = _sp(j,1); + _buf(i,5) = _sp(j,2); + _buf(i,6) = _sp(j,3); + } else { + if (TRICLINIC == 0) { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + _buf(i,3) = _sp(j,0); + _buf(i,4) = _sp(j,1); + _buf(i,5) = _sp(j,2); + _buf(i,6) = _sp(j,3); + } else { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + _buf(i,3) = _sp(j,0); + _buf(i,4) = _sp(j,1); + _buf(i,5) = _sp(j,2); + _buf(i,6) = _sp(j,3); + } + } + } +}; + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecSpinKokkos_PackBorder { + typedef DeviceType device_type; + + typename ArrayTypes::t_xfloat_2d _buf; + const typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + const typename ArrayTypes::t_x_array_randomread _x; + const typename ArrayTypes::t_tagint_1d _tag; + const typename ArrayTypes::t_int_1d _type; + const typename ArrayTypes::t_int_1d _mask; + const typename ArrayTypes::t_sp_array_randomread _sp; + X_FLOAT _dx,_dy,_dz; + + AtomVecSpinKokkos_PackBorder( + const typename ArrayTypes::t_xfloat_2d &buf, + const typename ArrayTypes::t_int_2d_const &list, + const int & iswap, + const typename ArrayTypes::t_x_array &x, + const typename ArrayTypes::t_tagint_1d &tag, + const typename ArrayTypes::t_int_1d &type, + const typename ArrayTypes::t_int_1d &mask, + const typename ArrayTypes::t_sp_array &sp, + const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): + _buf(buf),_list(list),_iswap(iswap), + _x(x),_sp(sp),_tag(tag),_type(type),_mask(mask), + _dx(dx),_dy(dy),_dz(dz) {} + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + _buf(i,3) = d_ubuf(_tag(j)).d; + _buf(i,4) = d_ubuf(_type(j)).d; + _buf(i,5) = d_ubuf(_mask(j)).d; + _buf(i,6) = _sp(j,0); + _buf(i,7) = _sp(j,1); + _buf(i,8) = _sp(j,2); + _buf(i,9) = _sp(j,3); + } else { + _buf(i,0) = _x(j,0) + _dx; + _buf(i,1) = _x(j,1) + _dy; + _buf(i,2) = _x(j,2) + _dz; + _buf(i,3) = d_ubuf(_tag(j)).d; + _buf(i,4) = d_ubuf(_type(j)).d; + _buf(i,5) = d_ubuf(_mask(j)).d; + _buf(i,6) = _sp(j,0); + _buf(i,7) = _sp(j,1); + _buf(i,8) = _sp(j,2); + _buf(i,9) = _sp(j,3); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space) +{ + X_FLOAT dx,dy,dz; + + if (pbc_flag != 0) { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if(space==Host) { + AtomVecSpinKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask,h_sp,dx,dy,dz); + Kokkos::parallel_for(n,f); + } else { + AtomVecSpinKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask,d_sp,dx,dy,dz); + Kokkos::parallel_for(n,f); + } + + } else { + dx = dy = dz = 0; + if(space==Host) { + AtomVecSpinKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask,h_sp,dx,dy,dz); + Kokkos::parallel_for(n,f); + } else { + AtomVecSpinKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask,d_sp,dx,dy,dz); + Kokkos::parallel_for(n,f); + } + } + return n*size_border; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_sp(j,0); + buf[m++] = h_sp(j,1); + buf[m++] = h_sp(j,2); + buf[m++] = h_sp(j,3); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_sp(j,0); + buf[m++] = h_sp(j,1); + buf[m++] = h_sp(j,2); + buf[m++] = h_sp(j,3); + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_sp(j,0); + buf[m++] = h_sp(j,1); + buf[m++] = h_sp(j,2); + buf[m++] = h_sp(j,3); + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_sp(j,0); + buf[m++] = h_sp(j,1); + buf[m++] = h_sp(j,2); + buf[m++] = h_sp(j,3); + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_sp(j,0); + buf[m++] = h_sp(j,1); + buf[m++] = h_sp(j,2); + buf[m++] = h_sp(j,3); + if (mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::pack_border_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_sp(j,0); + buf[m++] = h_sp(j,1); + buf[m++] = h_sp(j,2); + buf[m++] = h_sp(j,3); + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecSpinKokkos_UnpackBorder { + typedef DeviceType device_type; + + const typename ArrayTypes::t_xfloat_2d_const _buf; + typename ArrayTypes::t_x_array _x; + typename ArrayTypes::t_tagint_1d _tag; + typename ArrayTypes::t_int_1d _type; + typename ArrayTypes::t_int_1d _mask; + typename ArrayTypes::t_sp_array _sp; + int _first; + + + AtomVecSpinKokkos_UnpackBorder( + const typename ArrayTypes::t_xfloat_2d_const &buf, + typename ArrayTypes::t_x_array &x, + typename ArrayTypes::t_tagint_1d &tag, + typename ArrayTypes::t_int_1d &type, + typename ArrayTypes::t_int_1d &mask, + typename ArrayTypes::t_sp_array &sp, + const int& first): + _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask),_sp(sp),_first(first){ + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _tag(i+_first) = (tagint) d_ubuf(_buf(i,3)).i; + _type(i+_first) = (int) d_ubuf(_buf(i,4)).i; + _mask(i+_first) = (int) d_ubuf(_buf(i,5)).i; + _sp(i+_first) = _buf(i,6); + _sp(i+_first) = _buf(i,7); + _sp(i+_first) = _buf(i,8); + _sp(i+_first) = _buf(i,9); + } +}; + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::unpack_border_kokkos(const int &n, const int &first, + const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { + if (first+n >= nmax) { + grow(first+n+100); + } + if(space==Host) { + struct AtomVecSpinKokkos_UnpackBorder + f(buf.view(),h_x,h_tag,h_type,h_mask,h_sp,first); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecSpinKokkos_UnpackBorder + f(buf.view(),d_x,d_tag,d_type,d_mask,d_sp,first); + Kokkos::parallel_for(n,f); + } + atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|SP_MASK); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + + for (i = first; i < last; i++) { + if (i == nmax) { + grow(0); + } + atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|SP_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_sp(i,0) = buf[m++]; + h_sp(i,1) = buf[m++]; + h_sp(i,2) = buf[m++]; + h_sp(i,3) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|SP_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_sp(i,0) = buf[m++]; + h_sp(i,1) = buf[m++]; + h_sp(i,2) = buf[m++]; + h_sp(i,3) = buf[m++]; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::unpack_border_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) + h_sp(i,0) = buf[m++]; + h_sp(i,1) = buf[m++]; + h_sp(i,2) = buf[m++]; + h_sp(i,3) = buf[m++]; + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecSpinKokkos_PackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array_randomread _x; + typename AT::t_v_array_randomread _v; + typename AT::t_tagint_1d_randomread _tag; + typename AT::t_int_1d_randomread _type; + typename AT::t_int_1d_randomread _mask; + typename AT::t_imageint_1d_randomread _image; + typename AT::t_sp_array_randomread _sp; + typename AT::t_x_array _xw; + typename AT::t_v_array _vw; + typename AT::t_tagint_1d _tagw; + typename AT::t_int_1d _typew; + typename AT::t_int_1d _maskw; + typename AT::t_imageint_1d _imagew; + typename AT::t_sp_array _spw; + + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d_const _sendlist; + typename AT::t_int_1d_const _copylist; + int _nlocal,_dim; + X_FLOAT _lo,_hi; + + AtomVecSpinKokkos_PackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d sendlist, + typename AT::tdual_int_1d copylist,int nlocal, int dim, + X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _sp(atom->k_sp.view()), + _xw(atom->k_x.view()), + _vw(atom->k_v.view()), + _tagw(atom->k_tag.view()), + _typew(atom->k_type.view()), + _maskw(atom->k_mask.view()), + _imagew(atom->k_image.view()), + _spw(atom->k_sp.view()), + _sendlist(sendlist.template view()), + _copylist(copylist.template view()), + _nlocal(nlocal),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 15; + const int maxsendlist = (buf.template view().extent(0)* + buf.template view().extent(1))/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &mysend) const { + const int i = _sendlist(mysend); + _buf(mysend,0) = 15; + _buf(mysend,1) = _x(i,0); + _buf(mysend,2) = _x(i,1); + _buf(mysend,3) = _x(i,2); + _buf(mysend,4) = _v(i,0); + _buf(mysend,5) = _v(i,1); + _buf(mysend,6) = _v(i,2); + _buf(mysend,7) = d_ubuf(_tag[i]).d; + _buf(mysend,8) = d_ubuf(_type[i]).d; + _buf(mysend,9) = d_ubuf(_mask[i]).d; + _buf(mysend,10) = d_ubuf(_image[i]).d; + _buf(mysend,11) = _sp(i,0); + _buf(mysend,12) = _sp(i,1); + _buf(mysend,13) = _sp(i,2); + _buf(mysend,14) = _sp(i,3); + const int j = _copylist(mysend); + + if(j>-1) { + _xw(i,0) = _x(j,0); + _xw(i,1) = _x(j,1); + _xw(i,2) = _x(j,2); + _vw(i,0) = _v(j,0); + _vw(i,1) = _v(j,1); + _vw(i,2) = _v(j,2); + _tagw(i) = _tag(j); + _typew(i) = _type(j); + _maskw(i) = _mask(j); + _imagew(i) = _image(j); + _spw(i,0) = _sp(j,0); + _spw(i,1) = _sp(j,1); + _spw(i,2) = _sp(j,2); + _spw(i,3) = _sp(j,3); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space,int dim, + X_FLOAT lo,X_FLOAT hi ) +{ + if(nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/15) { + int newsize = nsend*15/k_buf.view().extent(1)+1; + k_buf.resize(newsize,k_buf.view().extent(1)); + } + if(space == Host) { + AtomVecSpinKokkos_PackExchangeFunctor + f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + return nsend*15; + } else { + AtomVecSpinKokkos_PackExchangeFunctor + f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + return nsend*15; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_sp(i,0); + buf[m++] = h_sp(i,1); + buf[m++] = h_sp(i,2); + buf[m++] = h_sp(i,3); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecSpinKokkos_UnpackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array _x; + typename AT::t_v_array _v; + typename AT::t_tagint_1d _tag; + typename AT::t_int_1d _type; + typename AT::t_int_1d _mask; + typename AT::t_imageint_1d _image; + typename AT::t_sp_array _sp; + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d _nlocal; + int _dim; + X_FLOAT _lo,_hi; + + AtomVecSpinKokkos_UnpackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + int dim, X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _sp(atom->k_sp.view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 15; + const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &myrecv) const { + X_FLOAT x = _buf(myrecv,_dim+1); + if (x >= _lo && x < _hi) { + int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + _x(i,0) = _buf(myrecv,1); + _x(i,1) = _buf(myrecv,2); + _x(i,2) = _buf(myrecv,3); + _v(i,0) = _buf(myrecv,4); + _v(i,1) = _buf(myrecv,5); + _v(i,2) = _buf(myrecv,6); + _tag[i] = (tagint) d_ubuf(_buf(myrecv,7)).i; + _type[i] = (int) d_ubuf(_buf(myrecv,8)).i; + _mask[i] = (int) d_ubuf(_buf(myrecv,9)).i; + _image[i] = (imageint) d_ubuf(_buf(myrecv,10)).i; + _sp(i,0) = _buf(myrecv,11); + _sp(i,1) = _buf(myrecv,12); + _sp(i,2) = _buf(myrecv,13); + _sp(i,3) = _buf(myrecv,14); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv, + int nlocal,int dim,X_FLOAT lo,X_FLOAT hi, + ExecutionSpace space) { + if(space == Host) { + k_count.h_view(0) = nlocal; + AtomVecSpinKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/15,f); + return k_count.h_view(0); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecSpinKokkos_UnpackExchangeFunctor + f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/15,f); + k_count.modify(); + k_count.sync(); + + return k_count.h_view(0); + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK | SP_MASK); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_sp(nlocal,0) = buf[m++]; + h_sp(nlocal,1) = buf[m++]; + h_sp(nlocal,2) = buf[m++]; + h_sp(nlocal,3) = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = 15 * nlocal; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::pack_restart(int i, double *buf) +{ + atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK | SP_MASK); + + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + + buf[m++] = h_sp(i,0); + buf[m++] = h_sp(i,1); + buf[m++] = h_sp(i,2); + buf[m++] = h_sp(i,3); + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + + atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK | SP_MASK); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + + h_sp(nlocal,0) = buf[m++]; + h_sp(nlocal,1) = buf[m++]; + h_sp(nlocal,2) = buf[m++]; + h_sp(nlocal,3) = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::create_atom(int itype, double *coord) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + atomKK->modified(Host,ALL_MASK); + grow(0); + } + atomKK->sync(Host,ALL_MASK); + atomKK->modified(Host,ALL_MASK); + + tag[nlocal] = 0; + type[nlocal] = itype; + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + h_mask[nlocal] = 1; + h_image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + + h_sp(nlocal,0) = 0.0; + h_sp(nlocal,1) = 0.0; + h_sp(nlocal,2) = 0.0; + h_sp(nlocal,3) = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::data_atom(double *coord, imageint imagetmp, + char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); + h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + h_sp(nlocal,3) = utils::numeric(FLERR,values[2],true,lmp); + h_sp(nlocal,0) = utils::numeric(FLERR,values[6],true,lmp); + h_sp(nlocal,1) = utils::numeric(FLERR,values[7],true,lmp); + h_sp(nlocal,2) = utils::numeric(FLERR,values[8],true,lmp); + double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + + sp[nlocal][1]*sp[nlocal][1] + + sp[nlocal][2]*sp[nlocal][2]); + h_sp(nlocal,0) *= inorm; + h_sp(nlocal,1) *= inorm; + h_sp(nlocal,2) *= inorm; + + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + + h_image[nlocal] = imagetmp; + + h_mask[nlocal] = 1; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + + atomKK->modified(Host,ALL_MASK); + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style +------------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::data_atom_hybrid(int nlocal, char **values) +{ + h_sp(nlocal,3) = utils::numeric(FLERR,values[0],true,lmp); + h_sp(nlocal,0) = utils::numeric(FLERR,values[1],true,lmp); + h_sp(nlocal,1) = utils::numeric(FLERR,values[2],true,lmp); + h_sp(nlocal,2) = utils::numeric(FLERR,values[3],true,lmp); + double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + + sp[nlocal][1]*sp[nlocal][1] + + sp[nlocal][2]*sp[nlocal][2]); + sp[nlocal][0] *= inorm; + sp[nlocal][1] *= inorm; + sp[nlocal][2] *= inorm; + + return 4; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = h_tag[i]; + buf[i][1] = h_type[i]; + buf[i][2] = h_sp(i,0); + buf[i][3] = h_x(i,0); + buf[i][4] = h_x(i,1); + buf[i][5] = h_x(i,2); + buf[i][2] = h_sp(i,1); + buf[i][2] = h_sp(i,2); + buf[i][2] = h_sp(i,3); + buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; + buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; + buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::pack_data_hybrid(int i, double *buf) +{ + buf[0] = h_sp(i,3); + buf[1] = h_sp(i,0); + buf[2] = h_sp(i,1); + buf[3] = h_sp(i,2); + return 4; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", + (int) buf[i][0],(int) buf[i][1],buf[i][2],buf[i][3],buf[i][4], + buf[i][5],(int) buf[i][6],(int) buf[i][7],(int) buf[i][8]); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecSpinKokkos::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]); + return 4; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecSpinKokkos::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); + + if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); + if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); + if (atom->memcheck("fm_long")) bytes += memory->usage(fm_long,nmax*comm->nthreads,3); + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::sync(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + if (mask & SP_MASK) atomKK->k_sp.sync(); + if (mask & FM_MASK) atomKK->k_fm.sync(); + if (mask & FML_MASK) atomKK->k_fm_long.sync(); + } else { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + if (mask & SP_MASK) atomKK->k_sp.sync(); + if (mask & FM_MASK) atomKK->k_fm.sync(); + if (mask & FML_MASK) atomKK->k_fm_long.sync(); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::modified(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + if (mask & SP_MASK) atomKK->k_sp.modify(); + if (mask & FM_MASK) atomKK->k_fm.modify(); + if (mask & FML_MASK) atomKK->k_fm_long.modify(); + } else { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + if (mask & SP_MASK) atomKK->k_sp.modify(); + if (mask & FM_MASK) atomKK->k_fm.modify(); + if (mask & FML_MASK) atomKK->k_fm_long.modify(); + } +} + +void AtomVecSpinKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + if ((mask & SP_MASK) && atomKK->k_sp.need_sync()) + perform_async_copy(atomKK->k_sp,space); + if ((mask & FM_MASK) && atomKK->k_sp.need_sync()) + perform_async_copy(atomKK->k_fm,space); + if ((mask & FML_MASK) && atomKK->k_fm_long.need_sync()) + perform_async_copy(atomKK->k_fm_long,space); + } else { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + if ((mask & SP_MASK) && atomKK->k_sp.need_sync()) + perform_async_copy(atomKK->k_sp,space); + if ((mask & FM_MASK) && atomKK->k_fm.need_sync()) + perform_async_copy(atomKK->k_fm,space); + if ((mask & FML_MASK) && atomKK->k_fm_long.need_sync()) + perform_async_copy(atomKK->k_fm_long,space); + } +} + diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h new file mode 100644 index 0000000000..5b57cfd8e6 --- /dev/null +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -0,0 +1,132 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(spin/kk,AtomVecSpinKokkos) +AtomStyle(spin/kk/device,AtomVecSpinKokkos) +AtomStyle(spin/kk/host,AtomVecSpinKokkos) + +#else + +#ifndef LMP_ATOM_VEC_SPIN_KOKKOS_H +#define LMP_ATOM_VEC_SPIN_KOKKOS_H + +#include "atom_vec_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +class AtomVecSpinKokkos : public AtomVecKokkos { + public: + AtomVecSpinKokkos(class LAMMPS *); + void grow(int); + void copy(int, int, int); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + int pack_border_hybrid(int, int *, double *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int unpack_border_hybrid(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, imageint, char **); + int data_atom_hybrid(int, char **); + void pack_data(double **); + int pack_data_hybrid(int, double *); + void write_data(FILE *, int, double **); + int write_data_hybrid(FILE *, double *); + bigint memory_usage(); + + // clear magnetic and mechanic forces + + void force_clear(int, size_t); + + void grow_reset(); + // input lists to be checked + int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, + DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space); + void unpack_border_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf, + ExecutionSpace space); + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space, int dim, + X_FLOAT lo, X_FLOAT hi); + int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, + int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, + ExecutionSpace space); + + void sync(ExecutionSpace space, unsigned int mask); + void modified(ExecutionSpace space, unsigned int mask); + void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + + protected: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; // lattice quantities + + // spin quantities + double **sp; // sp[i][0-2] direction of the spin i + // sp[i][3] atomic magnetic moment of the spin i + double **fm; // fm[i][0-2] direction of magnetic precession + double **fm_long; // storage of long-range spin prec. components + + DAT::t_tagint_1d d_tag; + HAT::t_tagint_1d h_tag; + + DAT::t_int_1d d_type, d_mask; + HAT::t_int_1d h_type, h_mask; + + DAT::t_imageint_1d d_image; + HAT::t_imageint_1d h_image; + + DAT::t_x_array d_x; + DAT::t_v_array d_v; + DAT::t_f_array d_f; + + DAT::t_x_array d_sp; + DAT::t_x_array d_fm; + DAT::t_x_array d_fm_long; + + HAT::t_x_array h_sp; + HAT::t_x_array h_fm; + HAT::t_x_array h_fm_long; + + DAT::tdual_int_1d k_count; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ From 735676241ff8b56bf952e67d2e9f410a674251b0 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 29 Sep 2020 08:06:41 -0600 Subject: [PATCH 008/195] start correcting atom spin/kk --- src/KOKKOS/Install.sh | 2 ++ src/KOKKOS/atom_kokkos.cpp | 6 ++++++ src/KOKKOS/atom_kokkos.h | 5 +++++ src/KOKKOS/atom_vec_spin_kokkos.cpp | 21 +++++++++++---------- src/atom_masks.h | 6 ++++++ 5 files changed, 30 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 540389f599..87cddbe1de 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -63,6 +63,8 @@ action atom_vec_bond_kokkos.cpp atom_vec_bond.cpp action atom_vec_bond_kokkos.h atom_vec_bond.h action atom_vec_charge_kokkos.cpp action atom_vec_charge_kokkos.h +action atom_vec_spin_kokkos.cpp +action atom_vec_spin_kokkos.h action atom_vec_dpd_kokkos.cpp atom_vec_dpd.cpp action atom_vec_dpd_kokkos.h atom_vec_dpd.h action atom_vec_full_kokkos.cpp atom_vec_full.cpp diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 4637a9a21c..2640c1611d 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -76,6 +76,12 @@ AtomKokkos::~AtomKokkos() memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3); memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4); + // SPIN package + + memoryKK->destroy_kokkos(k_sp, sp); + memoryKK->destroy_kokkos(k_fm, fm); + memoryKK->destroy_kokkos(k_fm_long, fm_long); + // USER-DPD package memoryKK->destroy_kokkos(k_uCond,uCond); memoryKK->destroy_kokkos(k_uMech,uMech); diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 0ae032032a..3ed703c66a 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -54,6 +54,11 @@ class AtomKokkos : public Atom { DAT::tdual_float_2d k_dvector; + // SPIN package + + DAT::tdual_x_array k_sp; + DAT::tdual_x_array k_fm; + DAT::tdual_x_array k_fm_long; // USER-DPD package DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew, diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp index 8a7dd3317c..ef0b350092 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -24,19 +24,20 @@ ------------------------------------------------------------------------- */ #include "atom_vec_spin_kokkos.h" -#include -#include #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" -#include "error.h" -#include "fix.h" -#include "memory_kokkos.h" #include "modify.h" +#include "fix.h" +#include "atom_masks.h" +#include "memory_kokkos.h" +#include "error.h" #include "utils.h" using namespace LAMMPS_NS; +#define DELTA 10 + /* ---------------------------------------------------------------------- */ AtomVecSpinKokkos::AtomVecSpinKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) @@ -159,10 +160,10 @@ void AtomVecSpinKokkos::copy(int i, int j, int delflag) h_v(j,1) = h_v(i,1); h_v(j,2) = h_v(i,2); - h_sp(j,0) = h_sp(i,0) - h_sp(j,1) = h_sp(i,1) - h_sp(j,2) = h_sp(i,2) - h_sp(j,3) = h_sp(i,3) + h_sp(j,0) = h_sp(i,0); + h_sp(j,1) = h_sp(i,1); + h_sp(j,2) = h_sp(i,2); + h_sp(j,3) = h_sp(i,3); if (atom->nextra_grow) for (int iextra = 0; iextra < atom->nextra_grow; iextra++) @@ -263,7 +264,7 @@ struct AtomVecSpinKokkos_PackBorder { const typename ArrayTypes::t_sp_array &sp, const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): _buf(buf),_list(list),_iswap(iswap), - _x(x),_sp(sp),_tag(tag),_type(type),_mask(mask), + _x(x),_tag(tag),_type(type),_mask(mask),_sp(sp), _dx(dx),_dy(dy),_dz(dz) {} KOKKOS_INLINE_FUNCTION diff --git a/src/atom_masks.h b/src/atom_masks.h index 8e29448488..daad323835 100644 --- a/src/atom_masks.h +++ b/src/atom_masks.h @@ -42,6 +42,12 @@ #define ENERGY_MASK 0x00010000 #define VIRIAL_MASK 0x00020000 +// SPIN + +#define SP_MASK 0x00000001 +#define FM_MASK 0x00000002 +#define FML_MASK 0x00000004 + // DPD #define DPDRHO_MASK 0x00040000 From d3aa2d1cd01c6f4fa86b3eb388130b1fe9214d26 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 30 Sep 2020 10:27:22 -0600 Subject: [PATCH 009/195] compilable kokkos files (still a segfault issue) --- src/KOKKOS/atom_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_spin_kokkos.cpp | 22 ++++++++++++++++------ src/KOKKOS/atom_vec_spin_kokkos.h | 12 ++++++------ 3 files changed, 25 insertions(+), 15 deletions(-) diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 3ed703c66a..b66d54cbdd 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -56,9 +56,9 @@ class AtomKokkos : public Atom { // SPIN package - DAT::tdual_x_array k_sp; - DAT::tdual_x_array k_fm; - DAT::tdual_x_array k_fm_long; + DAT::tdual_sp_array k_sp; + DAT::tdual_fm_array k_fm; + DAT::tdual_fm_long_array k_fm_long; // USER-DPD package DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew, diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp index ef0b350092..6ed62c0242 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -135,10 +135,10 @@ void AtomVecSpinKokkos::grow_reset() sp = atomKK->sp; d_sp = atomKK->k_sp.d_view; h_sp = atomKK->k_sp.h_view; - fm = atom->fm; + fm = atomKK->fm; d_fm = atomKK->k_fm.d_view; h_fm = atomKK->k_fm.h_view; - fm_long = atom->fm_long; + fm_long = atomKK->fm_long; d_fm_long = atomKK->k_fm_long.d_view; h_fm_long = atomKK->k_fm_long.h_view; } @@ -537,10 +537,10 @@ struct AtomVecSpinKokkos_UnpackBorder { _tag(i+_first) = (tagint) d_ubuf(_buf(i,3)).i; _type(i+_first) = (int) d_ubuf(_buf(i,4)).i; _mask(i+_first) = (int) d_ubuf(_buf(i,5)).i; - _sp(i+_first) = _buf(i,6); - _sp(i+_first) = _buf(i,7); - _sp(i+_first) = _buf(i,8); - _sp(i+_first) = _buf(i,9); + _sp(i+_first,0) = _buf(i,6); + _sp(i+_first,1) = _buf(i,7); + _sp(i+_first,2) = _buf(i,8); + _sp(i+_first,3) = _buf(i,9); } }; @@ -1296,3 +1296,13 @@ void AtomVecSpinKokkos::sync_overlapping_device(ExecutionSpace space, unsigned i } } +/* ---------------------------------------------------------------------- + clear all forces (mech and mag) +------------------------------------------------------------------------- */ + +void AtomVecSpinKokkos::force_clear(int /*n*/, size_t nbytes) +{ + memset(&atom->f[0][0],0,3*nbytes); + memset(&atom->fm[0][0],0,3*nbytes); + memset(&atom->fm_long[0][0],0,3*nbytes); +} diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index 5b57cfd8e6..d439424076 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -102,13 +102,13 @@ class AtomVecSpinKokkos : public AtomVecKokkos { DAT::t_v_array d_v; DAT::t_f_array d_f; - DAT::t_x_array d_sp; - DAT::t_x_array d_fm; - DAT::t_x_array d_fm_long; + DAT::t_sp_array d_sp; + DAT::t_fm_array d_fm; + DAT::t_fm_long_array d_fm_long; - HAT::t_x_array h_sp; - HAT::t_x_array h_fm; - HAT::t_x_array h_fm_long; + HAT::t_sp_array h_sp; + HAT::t_fm_array h_fm; + HAT::t_fm_long_array h_fm_long; DAT::tdual_int_1d k_count; }; From a8d304405ddca36740deef2e8608d8b4c782f88a Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 30 Sep 2020 15:55:18 -0600 Subject: [PATCH 010/195] before pull from other machine --- src/SPIN/pair_spin_exchange_biquadratic.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index cf351e6539..3fffb8b58e 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -416,11 +416,9 @@ void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, Jex_mech = 1.0-rja-J2[itype][jtype]*rja*(2.0-rja); Jex_mech *= 8.0*Jex*rjr*exp(-rja); - // Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); Kex_mech = 1.0-rka-K2[itype][jtype]*rka*(2.0-rka); Kex_mech *= 8.0*Kex*rkr*exp(-rka); - // Kex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); From 84c104641b4d510cfba8535085f9f17befe22926 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 2 Oct 2020 10:47:29 -0600 Subject: [PATCH 011/195] adding offset option and doc --- doc/src/pair_spin_exchange.rst | 159 ++++++++++++++++---- src/SPIN/pair_spin_exchange.cpp | 114 ++++++++++---- src/SPIN/pair_spin_exchange.h | 6 +- src/SPIN/pair_spin_exchange_biquadratic.cpp | 71 +++++++-- src/SPIN/pair_spin_exchange_biquadratic.h | 4 +- src/SPIN/pair_spin_neel.cpp | 2 +- 6 files changed, 279 insertions(+), 77 deletions(-) diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 14eefaccec..32a722c5f0 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -3,12 +3,16 @@ pair_style spin/exchange command ================================ +pair_style spin/exchange/biquadratic command +================================ + Syntax """""" .. code-block:: LAMMPS pair_style spin/exchange cutoff + pair_style spin/exchange/biquadratic cutoff * cutoff = global cutoff pair (distance in metal units) @@ -19,7 +23,10 @@ Examples pair_style spin/exchange 4.0 pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 - pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 + pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 offset yes + pair_style spin/exchange/biquadratic 4.0 + pair_coeff * * biquadratic 4.0 0.05 0.03 1.48 0.05 0.03 1.48 offset no + pair_coeff 1 2 biquadratic 6.0 -0.01 0.0 1.9 0.0 0.1 19 Description """"""""""" @@ -31,69 +38,163 @@ pairs of magnetic spins: H_{ex} = -\sum_{i,j}^N J_{ij} (r_{ij}) \,\vec{s}_i \cdot \vec{s}_j -where :math:`\vec{s}_i` and :math:`\vec{s}_j` are two neighboring magnetic spins of two particles, -:math:`r_{ij} = \vert \vec{r}_i - \vec{r}_j \vert` is the inter-atomic distance between the two -particles. The summation is over pairs of nearest neighbors. -:math:`J(r_{ij})` is a function defining the intensity and the sign of the exchange -interaction for different neighboring shells. This function is defined as: +where :math:`\vec{s}_i` and :math:`\vec{s}_j` are two unit vectors representing +the magnetic spins of two particles (usually atoms), and +:math:`r_{ij} = \vert \vec{r}_i - \vec{r}_j \vert` is the inter-atomic distance +between those two particles. The summation is over pairs of nearest neighbors. +:math:`J(r_{ij})` is a function defining the intensity and the sign of the +exchange interaction for different neighboring shells. + +Style *spin/exchange/biquadratic* computes a biquadratic exchange interaction +between pairs of magnetic spins: + +.. math:: + + H_{bi} = -\sum_{i, j}^{N} {J}_{ij} \left(r_{ij} \right)\, + \vec{s}_{i}\cdot \vec{s}_{j} + -\sum_{i, j}^{N} {K}_{ij} \left(r_{ij} \right)\, + \left(\vec{s}_{i}\cdot + \vec{s}_{j}\right)^2 + +where :math:`\vec{s}_i`, :math:`\vec{s}_j`, :math:`r_{ij}` and +:math:`J(r_{ij})` have the same definitions as above, and :math:`K(r_{ij})` is +a second function, defining the intensity and the sign of the biquadratic term. + +The interatomic dependence of :math:`J(r_{ij})` and :math:`K(r_{ij})` in both +interactions above is defined by the following function: .. math:: - {J}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d} \right)^2 \left( 1 - b \left( \frac{r_{ij}}{d} \right)^2 \right) e^{-\left( \frac{r_{ij}}{d} \right)^2 }\Theta (R_c - r_{ij}) + {f}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d} \right)^2 + \left( 1 - b \left( \frac{r_{ij}}{d} \right)^2 \right) + e^{-\left( \frac{r_{ij}}{d} \right)^2 }\Theta (R_c - r_{ij}) -where :math:`a`, :math:`b` and :math:`d` are the three constant coefficients defined in the associated -"pair_coeff" command, and :math:`R_c` is the radius cutoff associated to -the pair interaction (see below for more explanations). +where :math:`a`, :math:`b` and :math:`d` are the three constant coefficients +defined in the associated "pair_coeff" command, and :math:`R_c` is the radius +cutoff associated to the pair interaction (see below for more explanations). -The coefficients :math:`a`, :math:`b`, and :math:`d` need to be fitted so that the function above matches with -the value of the exchange interaction for the :math:`N` neighbor shells taken into account. -Examples and more explanations about this function and its parameterization are reported -in :ref:`(Tranchida) `. +The coefficients :math:`a`, :math:`b`, and :math:`d` need to be fitted so that +the function above matches with the value of the exchange interaction for the +:math:`N` neighbor shells taken into account. +Examples and more explanations about this function and its parameterization +are reported in :ref:`(Tranchida) `. + +When a *spin/exchange/biquadratic* pair style is defined, six coefficients +(three for :math:`J(r_{ij})`, and three for :math:`K(r_{ij})`) have to be +fitted. From this exchange interaction, each spin :math:`i` will be submitted -to a magnetic torque :math:`\vec{\omega}`, and its associated atom can be submitted to a -force :math:`\vec{F}` for spin-lattice calculations (see :doc:`fix nve/spin `), -such as: +to a magnetic torque :math:`\vec{\omega}_{i}`, and its associated atom can be +submitted to a force :math:`\vec{F}_{i}` for spin-lattice calculations (see +:doc:`fix nve/spin `), such as: .. math:: \vec{\omega}_{i} = \frac{1}{\hbar} \sum_{j}^{Neighb} {J} \left(r_{ij} \right)\,\vec{s}_{j} ~~{\rm and}~~ - \vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{ \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij} + \vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{ + \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij} -with :math:`\hbar` the Planck constant (in metal units), and :math:`\vec{e}_{ij} = \frac{\vec{r}_i - \vec{r}_j}{\vert \vec{r}_i-\vec{r}_j \vert}` the unit +with :math:`\hbar` the Planck constant (in metal units), and :math:`\vec{e}_{ij} += \frac{\vec{r}_i - \vec{r}_j}{\vert \vec{r}_i-\vec{r}_j \vert}` the unit vector between sites :math:`i` and :math:`j`. +Equivalent forces and magnetic torques are generated for the biquadratic term +when a *spin/exchange/biquadratic* pair style is defined. More details about the derivation of these torques/forces are reported in :ref:`(Tranchida) `. -For the *spin/exchange* pair style, the following coefficients must be defined -for each pair of atoms types via the :doc:`pair_coeff ` command as in -the examples above, or in the data file or restart files read by the -:doc:`read_data ` or :doc:`read_restart ` commands, and -set in the following order: +For the *spin/exchange* and *spin/exchange/biquadratic* pair styles, the +following coefficients must be defined for each pair of atoms types via the +:doc:`pair_coeff ` command as in the examples above, or in the data +file or restart files read by the :doc:`read_data ` or +:doc:`read_restart ` commands, and set in the following order: * :math:`R_c` (distance units) * :math:`a` (energy units) * :math:`b` (adim parameter) * :math:`d` (distance units) -Note that :math:`R_c` is the radius cutoff of the considered exchange interaction, -and :math:`a`, :math:`b` and :math:`d` are the three coefficients performing the parameterization -of the function :math:`J(r_{ij})` defined above. +for the *spin/exchange* pair style, and: + +* :math:`R_c` (distance units) +* :math:`a_j` (energy units) +* :math:`b_j` (adim parameter) +* :math:`d_j` (distance units) +* :math:`a_k` (energy units) +* :math:`b_k` (adim parameter) +* :math:`d_k` (distance units) + +for the *spin/exchange/biquadratic* pair style. + +Note that :math:`R_c` is the radius cutoff of the considered exchange +interaction, and :math:`a`, :math:`b` and :math:`d` are the three coefficients +performing the parameterization of the function :math:`J(r_{ij})` defined +above (in the *biquadratic* ase, :math:`a_j`, :math:`b_j`, :math:`d_j` and +:math:`a_k`, :math:`b_k`, :math:`d_k` are the coefficients of :math:`J(r_{ij})` +and :math:`K(r_{ij})` respectively). + None of those coefficients is optional. If not specified, the *spin/exchange* pair style cannot be used. ---------- +**Offsetting magnetic forces and energies**\ : + +For spin-lattice simulation, it can be useful to offset the +mechanical forces and energies generated by the exchange +interaction. +The *offset* keyword allows to apply this offset. +By setting *offset* to *yes*, the energy definitions above are +replaced by: + +.. math:: + + H_{ex} = -\sum_{i,j}^N J_{ij} (r_{ij}) \,[ \vec{s}_i \cdot \vec{s}_j-1 ] + +for the *spin/exchange* pair style, and: + +.. math:: + + H_{bi} = -\sum_{i, j}^{N} {J}_{ij} \left(r_{ij} \right)\, + [ \vec{s}_{i}\cdot \vec{s}_{j} -1 ] + -\sum_{i, j}^{N} {K}_{ij} \left(r_{ij} \right)\, + [ \left(\vec{s}_{i}\cdot + \vec{s}_{j}\right)^2 -1] + +for the *spin/exchange/biquadratic* pair style. + +Note that this offset only affects the calculation of the energy +and mechanical forces. It does not modify the calculation of the +precession vectors (and thus does no impact the purely magnetic +properties). +This ensures that when all spins are aligned, the magnetic energy +and the associated mechanical forces (and thus the pressure +generated by the magnetic potential) are null. + +.. note:: + This offset term can be very important when calculations such as + equations of state (energy vs volume, or energy vs pressure) are + being performed. Indeed, setting the *offset* term ensures that + at the ground state of the crystal and at the equilibrium magnetic + configuration (typically ferromagnetic), the pressure is null, + as expected. + Otherwise, magnetic forces could generate a residual pressure. + +When the *offset* option is set to *no*, no offset is applied +(also corresponding to the default option). + +---------- + Restrictions """""""""""" All the *pair/spin* styles are part of the SPIN package. These styles are only enabled if LAMMPS was built with this package, and if the -atom_style "spin" was declared. See the :doc:`Build package ` doc page for more info. +atom_style "spin" was declared. +See the :doc:`Build package ` doc page for more info. Related commands """""""""""""""" @@ -103,7 +204,7 @@ Related commands **Default:** -none +The default *offset* keyword value is *no*. ---------- diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 611230c73e..5792738fd1 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -40,6 +40,14 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ +PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : + PairSpin(lmp) +{ + e_offset = 0; +} + +/* ---------------------------------------------------------------------- */ + PairSpinExchange::~PairSpinExchange() { if (allocated) { @@ -61,6 +69,8 @@ PairSpinExchange::~PairSpinExchange() void PairSpinExchange::settings(int narg, char **arg) { PairSpin::settings(narg,arg); + + if (narg != 1) error->all(FLERR,"Illegal pair_style command"); cut_spin_exchange_global = force->numeric(FLERR,arg[0]); @@ -87,9 +97,9 @@ void PairSpinExchange::coeff(int narg, char **arg) // check if args correct if (strcmp(arg[2],"exchange") != 0) - error->all(FLERR,"Incorrect args in pair_style command"); - if (narg != 7) - error->all(FLERR,"Incorrect args in pair_style command"); + error->all(FLERR,"Incorrect args for pair coefficients"); + if ((narg != 7) && (narg != 9)) + error->all(FLERR,"Incorrect args for pair coefficients"); int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); @@ -97,11 +107,25 @@ void PairSpinExchange::coeff(int narg, char **arg) // get exchange arguments from input command + int iarg = 7; const double rc = force->numeric(FLERR,arg[3]); const double j1 = force->numeric(FLERR,arg[4]); const double j2 = force->numeric(FLERR,arg[5]); const double j3 = force->numeric(FLERR,arg[6]); + // read energy offset flag if specified + + while (iarg < narg) { + if (strcmp(arg[7],"offset") == 0) { + if (strcmp(arg[8],"yes") == 0) { + e_offset = 1; + } else if (strcmp(arg[8],"no") == 0) { + e_offset = 0; + } else error->all(FLERR,"Incorrect args for pair coefficients"); + iarg += 2; + } else error->all(FLERR,"Incorrect args for pair coefficients"); + } + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { @@ -236,8 +260,7 @@ void PairSpinExchange::compute(int eflag, int vflag) compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); if (eflag) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; + evdwl -= compute_energy(i,j,rsq,spi,spj); emag[i] += evdwl; } else evdwl = 0.0; @@ -373,7 +396,9 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, { int *type = atom->type; int itype, jtype; - double Jex, Jex_mech, ra, rr, iJ3; + double Jex, Jex_mech, ra, sdots; + double rr, iJ3; + double fx, fy, fz; itype = type[i]; jtype = type[j]; @@ -385,38 +410,62 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); Jex_mech *= 8.0*Jex*rr*exp(-ra); - Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + // apply or not energy and force offset + + fx = fy = fz = 0.0; + if (e_offset == 1) { // set offset + fx = Jex_mech*(sdots-1.0)*eij[0]; + fy = Jex_mech*(sdots-1.0)*eij[1]; + fz = Jex_mech*(sdots-1.0)*eij[2]; + } else if (e_offset == 0) { // no offset ("normal" calculation) + fx = Jex_mech*sdots*eij[0]; + fy = Jex_mech*sdots*eij[1]; + fz = Jex_mech*sdots*eij[2]; + } else error->all(FLERR,"Illegal option in pair exchange/biquadratic command"); + + fi[0] -= 0.5*fx; + fi[1] -= 0.5*fy; + fi[2] -= 0.5*fz; + // fi[0] -= fx; + // fi[1] -= fy; + // fi[2] -= fz; - fi[0] -= 0.5*Jex_mech*eij[0]; - fi[1] -= 0.5*Jex_mech*eij[1]; - fi[2] -= 0.5*Jex_mech*eij[2]; - // fi[0] -= Jex_mech*eij[0]; - // fi[1] -= Jex_mech*eij[1]; - // fi[2] -= Jex_mech*eij[2]; } /* ---------------------------------------------------------------------- compute energy of spin pair i and j ------------------------------------------------------------------------- */ -// double PairSpinExchange::compute_energy(int i, int j, double rsq, double spi[3], double spj[3]) -// { -// int *type = atom->type; -// int itype, jtype; -// double Jex, ra; -// double energy = 0.0; -// itype = type[i]; -// jtype = type[j]; -// -// Jex = J1_mech[itype][jtype]; -// ra = rsq/J3[itype][jtype]/J3[itype][jtype]; -// Jex = 4.0*Jex*ra; -// Jex *= (1.0-J2[itype][jtype]*ra); -// Jex *= exp(-ra); -// -// energy = Jex*(spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); -// return energy; -// } +double PairSpinExchange::compute_energy(int i, int j, double rsq, double spi[3], double spj[3]) +{ + int *type = atom->type; + int itype, jtype; + double Jex, ra, sdots; + double energy = 0.0; + itype = type[i]; + jtype = type[j]; + + Jex = J1_mech[itype][jtype]; + ra = rsq/J3[itype][jtype]/J3[itype][jtype]; + Jex = 4.0*Jex*ra; + Jex *= (1.0-J2[itype][jtype]*ra); + Jex *= exp(-ra); + + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + // apply or not energy and force offset + + if (e_offset == 1) { // set offset + energy = 0.5*Jex*(sdots-1.0); + } else if (e_offset == 0) { // no offset ("normal" calculation) + energy = 0.5*Jex*sdots; + } else error->all(FLERR,"Illegal option in pair exchange/biquadratic command"); + + return energy; +} /* ---------------------------------------------------------------------- allocate all arrays @@ -505,6 +554,7 @@ void PairSpinExchange::read_restart(FILE *fp) void PairSpinExchange::write_restart_settings(FILE *fp) { fwrite(&cut_spin_exchange_global,sizeof(double),1,fp); + fwrite(&e_offset,sizeof(int),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); } @@ -517,10 +567,12 @@ void PairSpinExchange::read_restart_settings(FILE *fp) { if (comm->me == 0) { utils::sfread(FLERR,&cut_spin_exchange_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&e_offset,sizeof(int),1,fp,NULL,error); utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&e_offset,1,MPI_INT,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 4e9e6bfac8..2a31f9516e 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PairSpinExchange : public PairSpin { public: - PairSpinExchange(LAMMPS *lmp) : PairSpin(lmp) {} + PairSpinExchange(class LAMMPS *); virtual ~PairSpinExchange(); void settings(int, char **); void coeff(int, char **); @@ -38,8 +38,7 @@ class PairSpinExchange : public PairSpin { void compute_exchange(int, int, double, double *, double *); void compute_exchange_mech(int, int, double, double *, double *, double *, double *); - - // double compute_energy(int , int , double , double *, double *); + double compute_energy(int , int , double , double *, double *); void write_restart(FILE *); void read_restart(FILE *); @@ -49,6 +48,7 @@ class PairSpinExchange : public PairSpin { double cut_spin_exchange_global; // global exchange cutoff distance protected: + int e_offset; // apply energy offset double **J1_mag; // exchange coeffs in eV double **J1_mech; // mech exchange coeffs in double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 3fffb8b58e..4c6c3936cf 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -40,6 +40,14 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ +PairSpinExchangeBiquadratic::PairSpinExchangeBiquadratic(LAMMPS *lmp) : + PairSpin(lmp) +{ + e_offset = 0; +} + +/* ---------------------------------------------------------------------- */ + PairSpinExchangeBiquadratic::~PairSpinExchangeBiquadratic() { if (allocated) { @@ -66,6 +74,8 @@ void PairSpinExchangeBiquadratic::settings(int narg, char **arg) { PairSpin::settings(narg,arg); + if (narg != 1) error->all(FLERR,"Illegal pair_style command"); + cut_spin_exchange_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -91,9 +101,9 @@ void PairSpinExchangeBiquadratic::coeff(int narg, char **arg) // check if args correct if (strcmp(arg[2],"biquadratic") != 0) - error->all(FLERR,"Incorrect args in pair_style command"); - if (narg != 10) - error->all(FLERR,"Incorrect args in pair_style command"); + error->all(FLERR,"Incorrect args for pair coefficients"); + if ((narg != 10) && (narg != 12)) + error->all(FLERR,"Incorrect args for pair coefficients"); int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); @@ -101,6 +111,7 @@ void PairSpinExchangeBiquadratic::coeff(int narg, char **arg) // get exchange arguments from input command + int iarg = 10; const double rc = force->numeric(FLERR,arg[3]); const double j1 = force->numeric(FLERR,arg[4]); const double j2 = force->numeric(FLERR,arg[5]); @@ -109,6 +120,19 @@ void PairSpinExchangeBiquadratic::coeff(int narg, char **arg) const double k2 = force->numeric(FLERR,arg[8]); const double k3 = force->numeric(FLERR,arg[9]); + // read energy offset flag if specified + + while (iarg < narg) { + if (strcmp(arg[10],"offset") == 0) { + if (strcmp(arg[11],"yes") == 0) { + e_offset = 1; + } else if (strcmp(arg[11],"no") == 0) { + e_offset = 0; + } else error->all(FLERR,"Incorrect args for pair coefficients"); + iarg += 2; + } else error->all(FLERR,"Incorrect args for pair coefficients"); + } + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { @@ -399,8 +423,9 @@ void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, { int *type = atom->type; int itype,jtype; - double Jex,Jex_mech,Kex,Kex_mech,ra,sdots; + double Jex,Jex_mech,Kex,Kex_mech,sdots; double rja,rka,rjr,rkr,iJ3,iK3; + double fx, fy, fz; itype = type[i]; jtype = type[j]; @@ -422,12 +447,25 @@ void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - fi[0] -= 0.5*(Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[0]; - fi[1] -= 0.5*(Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[1]; - fi[2] -= 0.5*(Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[2]; - // fi[0] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[0]; - // fi[1] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[1]; - // fi[2] -= (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[2]; + // apply or not energy and force offset + + fx = fy = fz = 0.0; + if (e_offset == 1) { // set offset + fx = (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[0]; + fy = (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[1]; + fz = (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[2]; + } else if (e_offset == 0) { // no offset ("normal" calculation) + fx = (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[0]; + fy = (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[1]; + fz = (Jex_mech*sdots + Kex_mech*sdots*sdots)*eij[2]; + } else error->all(FLERR,"Illegal option in pair exchange/biquadratic command"); + + fi[0] -= 0.5*fx; + fi[1] -= 0.5*fy; + fi[2] -= 0.5*fz; + // fi[0] -= fx; + // fi[1] -= fy; + // fi[2] -= fz; } /* ---------------------------------------------------------------------- @@ -463,8 +501,14 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - energy = 0.5*(Jex*(sdots-1.0) + Kex*(sdots*sdots-1.0)); - // energy = 0.5*(Jex*(sdots) + Kex*(sdots*sdots-1.0)); + // apply or not energy and force offset + + if (e_offset == 1) { // set offset + energy = 0.5*(Jex*(sdots-1.0) + Kex*(sdots*sdots-1.0)); + } else if (e_offset == 0) { // no offset ("normal" calculation) + energy = 0.5*(Jex*sdots + Kex*sdots*sdots); + } else error->all(FLERR,"Illegal option in pair exchange/biquadratic command"); + return energy; } @@ -571,6 +615,7 @@ void PairSpinExchangeBiquadratic::read_restart(FILE *fp) void PairSpinExchangeBiquadratic::write_restart_settings(FILE *fp) { fwrite(&cut_spin_exchange_global,sizeof(double),1,fp); + fwrite(&e_offset,sizeof(int),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); } @@ -583,10 +628,12 @@ void PairSpinExchangeBiquadratic::read_restart_settings(FILE *fp) { if (comm->me == 0) { utils::sfread(FLERR,&cut_spin_exchange_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&e_offset,sizeof(int),1,fp,NULL,error); utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&e_offset,1,MPI_INT,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h index 6fb9a7a94c..1074b50f7b 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.h +++ b/src/SPIN/pair_spin_exchange_biquadratic.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PairSpinExchangeBiquadratic : public PairSpin { public: - PairSpinExchangeBiquadratic(LAMMPS *lmp) : PairSpin(lmp) {} + PairSpinExchangeBiquadratic(class LAMMPS *); virtual ~PairSpinExchangeBiquadratic(); void settings(int, char **); void coeff(int, char **); @@ -48,6 +48,8 @@ class PairSpinExchangeBiquadratic : public PairSpin { double cut_spin_exchange_global; // global exchange cutoff distance protected: + + int e_offset; // apply energy offset double **J1_mag; // H exchange coeffs in eV double **J1_mech; // mech exchange coeffs in double **J2, **J3; // J1 in eV, J2 in Ang-1, J3 in Ang diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index fc7cb6ab9a..c2377e7aee 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -612,7 +612,7 @@ double PairSpinNeel::compute_neel_energy(int i, int j, double rsq, double eij[3] eij_sj_3 = eij_sj*eij_sj_2; epq2 = q2r*(eij_si*eij_sj_3+eij_sj*eij_si_3); - return (epd+epq1+epq2); + return 0.5*(epd+epq1+epq2); } /* ---------------------------------------------------------------------- From 1cb0b9dece6e7e07b6dc8f2ba6bbd790b1bbfe9c Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Oct 2020 17:11:53 -0600 Subject: [PATCH 012/195] - modified all pairs (if on rcut) - clean KOKKOS from atom spin/kk (other PR) --- src/KOKKOS/Install.sh | 2 - src/KOKKOS/atom_kokkos.cpp | 6 - src/KOKKOS/atom_kokkos.h | 5 - src/KOKKOS/atom_vec_spin_kokkos.cpp | 1308 ------------------- src/KOKKOS/atom_vec_spin_kokkos.h | 132 -- src/KOKKOS/kokkos_type.h | 60 - src/SPIN/pair_spin_dipole_cut.cpp | 48 +- src/SPIN/pair_spin_dipole_long.cpp | 46 +- src/SPIN/pair_spin_dmi.cpp | 49 +- src/SPIN/pair_spin_exchange_biquadratic.cpp | 33 +- src/SPIN/pair_spin_magelec.cpp | 46 +- src/SPIN/pair_spin_neel.cpp | 44 +- 12 files changed, 143 insertions(+), 1636 deletions(-) delete mode 100644 src/KOKKOS/atom_vec_spin_kokkos.cpp delete mode 100644 src/KOKKOS/atom_vec_spin_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 4c5c9d7e1d..03508578ae 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -63,8 +63,6 @@ action atom_vec_bond_kokkos.cpp atom_vec_bond.cpp action atom_vec_bond_kokkos.h atom_vec_bond.h action atom_vec_charge_kokkos.cpp action atom_vec_charge_kokkos.h -action atom_vec_spin_kokkos.cpp -action atom_vec_spin_kokkos.h action atom_vec_dpd_kokkos.cpp atom_vec_dpd.cpp action atom_vec_dpd_kokkos.h atom_vec_dpd.h action atom_vec_full_kokkos.cpp atom_vec_full.cpp diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index b85b063190..a587494d09 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -76,12 +76,6 @@ AtomKokkos::~AtomKokkos() memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3); memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4); - // SPIN package - - memoryKK->destroy_kokkos(k_sp, sp); - memoryKK->destroy_kokkos(k_fm, fm); - memoryKK->destroy_kokkos(k_fm_long, fm_long); - // USER-DPD package memoryKK->destroy_kokkos(k_uCond,uCond); memoryKK->destroy_kokkos(k_uMech,uMech); diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index e2c666fea5..6eebbad661 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -54,11 +54,6 @@ class AtomKokkos : public Atom { DAT::tdual_float_2d k_dvector; - // SPIN package - - DAT::tdual_sp_array k_sp; - DAT::tdual_fm_array k_fm; - DAT::tdual_fm_long_array k_fm_long; // USER-DPD package DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew, diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp deleted file mode 100644 index 6ed62c0242..0000000000 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ /dev/null @@ -1,1308 +0,0 @@ -/* ---------------------------------------------------------------------- - - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. - -------------------------------------------------------------------------- */ - -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. Journal of Computational Physics. -------------------------------------------------------------------------- */ - -#include "atom_vec_spin_kokkos.h" -#include "atom_kokkos.h" -#include "comm_kokkos.h" -#include "domain.h" -#include "modify.h" -#include "fix.h" -#include "atom_masks.h" -#include "memory_kokkos.h" -#include "error.h" -#include "utils.h" - -using namespace LAMMPS_NS; - -#define DELTA 10 - -/* ---------------------------------------------------------------------- */ - -AtomVecSpinKokkos::AtomVecSpinKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) -{ - molecular = 0; - mass_type = 1; - forceclearflag = 1; - - comm_x_only = comm_f_only = 0; - size_forward = 7; - size_reverse = 9; - size_border = 10; - size_velocity = 3; - size_data_atom = 9; - size_data_vel = 4; - xcol_data = 4; - - atom->sp_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; -} - -/* ---------------------------------------------------------------------- - grow atom arrays - n = 0 grows arrays by a chunk - n > 0 allocates arrays to size n -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::grow(int n) -{ - int step = MAX(DELTA,nmax*0.01); - if (n == 0) nmax += step; - else nmax = n; - atomKK->nmax = nmax; - if (nmax < 0 || nmax > MAXSMALLINT) - error->one(FLERR,"Per-processor system is too big"); - - atomKK->sync(Device,ALL_MASK); - atomKK->modified(Device,ALL_MASK); - - memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); - memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); - memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); - memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); - - // allocating mech. quantities - - memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,"atom:x"); - memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,"atom:v"); - memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,"atom:f"); - - // allocating mag. quantities - - memoryKK->grow_kokkos(atomKK->k_sp,atomKK->sp,nmax,"atom:sp"); - memoryKK->grow_kokkos(atomKK->k_fm,atomKK->fm,nmax,"atom:fm"); - memoryKK->grow_kokkos(atomKK->k_fm_long,atomKK->fm_long,nmax,"atom:fm_long"); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); -} - -/* ---------------------------------------------------------------------- - reset local array ptrs -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::grow_reset() -{ - tag = atomKK->tag; - d_tag = atomKK->k_tag.d_view; - h_tag = atomKK->k_tag.h_view; - - type = atomKK->type; - d_type = atomKK->k_type.d_view; - h_type = atomKK->k_type.h_view; - mask = atomKK->mask; - d_mask = atomKK->k_mask.d_view; - h_mask = atomKK->k_mask.h_view; - image = atomKK->image; - d_image = atomKK->k_image.d_view; - h_image = atomKK->k_image.h_view; - - x = atomKK->x; - d_x = atomKK->k_x.d_view; - h_x = atomKK->k_x.h_view; - v = atomKK->v; - d_v = atomKK->k_v.d_view; - h_v = atomKK->k_v.h_view; - f = atomKK->f; - d_f = atomKK->k_f.d_view; - h_f = atomKK->k_f.h_view; - - sp = atomKK->sp; - d_sp = atomKK->k_sp.d_view; - h_sp = atomKK->k_sp.h_view; - fm = atomKK->fm; - d_fm = atomKK->k_fm.d_view; - h_fm = atomKK->k_fm.h_view; - fm_long = atomKK->fm_long; - d_fm_long = atomKK->k_fm_long.d_view; - h_fm_long = atomKK->k_fm_long.h_view; -} - -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::copy(int i, int j, int delflag) -{ - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - - h_sp(j,0) = h_sp(i,0); - h_sp(j,1) = h_sp(i,1); - h_sp(j,2) = h_sp(i,2); - h_sp(j,3) = h_sp(i,3); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecSpinKokkos_PackComm { - typedef DeviceType device_type; - - typename ArrayTypes::t_x_array_randomread _x; - typename ArrayTypes::t_sp_array_randomread _sp; - typename ArrayTypes::t_xfloat_2d_um _buf; - typename ArrayTypes::t_int_2d_const _list; - const int _iswap; - X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; - X_FLOAT _pbc[6]; - - AtomVecSpinKokkos_PackComm( - const typename DAT::tdual_x_array &x, - const typename DAT::tdual_sp_array &sp, - const typename DAT::tdual_xfloat_2d &buf, - const typename DAT::tdual_int_2d &list, - const int & iswap, - const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, - const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): - _x(x.view()),_sp(sp.view()), - _list(list.view()),_iswap(iswap), - _xprd(xprd),_yprd(yprd),_zprd(zprd), - _xy(xy),_xz(xz),_yz(yz) { - const size_t maxsend = (buf.view().extent(0)*buf.view().extent(1))/3; - // const size_t elements = 3; - const size_t elements = 7; - buffer_view(_buf,buf,maxsend,elements); - _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; - _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; - }; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - const int j = _list(_iswap,i); - if (PBC_FLAG == 0) { - _buf(i,0) = _x(j,0); - _buf(i,1) = _x(j,1); - _buf(i,2) = _x(j,2); - _buf(i,3) = _sp(j,0); - _buf(i,4) = _sp(j,1); - _buf(i,5) = _sp(j,2); - _buf(i,6) = _sp(j,3); - } else { - if (TRICLINIC == 0) { - _buf(i,0) = _x(j,0) + _pbc[0]*_xprd; - _buf(i,1) = _x(j,1) + _pbc[1]*_yprd; - _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; - _buf(i,3) = _sp(j,0); - _buf(i,4) = _sp(j,1); - _buf(i,5) = _sp(j,2); - _buf(i,6) = _sp(j,3); - } else { - _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; - _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; - _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; - _buf(i,3) = _sp(j,0); - _buf(i,4) = _sp(j,1); - _buf(i,5) = _sp(j,2); - _buf(i,6) = _sp(j,3); - } - } - } -}; - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecSpinKokkos_PackBorder { - typedef DeviceType device_type; - - typename ArrayTypes::t_xfloat_2d _buf; - const typename ArrayTypes::t_int_2d_const _list; - const int _iswap; - const typename ArrayTypes::t_x_array_randomread _x; - const typename ArrayTypes::t_tagint_1d _tag; - const typename ArrayTypes::t_int_1d _type; - const typename ArrayTypes::t_int_1d _mask; - const typename ArrayTypes::t_sp_array_randomread _sp; - X_FLOAT _dx,_dy,_dz; - - AtomVecSpinKokkos_PackBorder( - const typename ArrayTypes::t_xfloat_2d &buf, - const typename ArrayTypes::t_int_2d_const &list, - const int & iswap, - const typename ArrayTypes::t_x_array &x, - const typename ArrayTypes::t_tagint_1d &tag, - const typename ArrayTypes::t_int_1d &type, - const typename ArrayTypes::t_int_1d &mask, - const typename ArrayTypes::t_sp_array &sp, - const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): - _buf(buf),_list(list),_iswap(iswap), - _x(x),_tag(tag),_type(type),_mask(mask),_sp(sp), - _dx(dx),_dy(dy),_dz(dz) {} - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - const int j = _list(_iswap,i); - if (PBC_FLAG == 0) { - _buf(i,0) = _x(j,0); - _buf(i,1) = _x(j,1); - _buf(i,2) = _x(j,2); - _buf(i,3) = d_ubuf(_tag(j)).d; - _buf(i,4) = d_ubuf(_type(j)).d; - _buf(i,5) = d_ubuf(_mask(j)).d; - _buf(i,6) = _sp(j,0); - _buf(i,7) = _sp(j,1); - _buf(i,8) = _sp(j,2); - _buf(i,9) = _sp(j,3); - } else { - _buf(i,0) = _x(j,0) + _dx; - _buf(i,1) = _x(j,1) + _dy; - _buf(i,2) = _x(j,2) + _dz; - _buf(i,3) = d_ubuf(_tag(j)).d; - _buf(i,4) = d_ubuf(_type(j)).d; - _buf(i,5) = d_ubuf(_mask(j)).d; - _buf(i,6) = _sp(j,0); - _buf(i,7) = _sp(j,1); - _buf(i,8) = _sp(j,2); - _buf(i,9) = _sp(j,3); - } - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space) -{ - X_FLOAT dx,dy,dz; - - if (pbc_flag != 0) { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if(space==Host) { - AtomVecSpinKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,h_x,h_tag,h_type,h_mask,h_sp,dx,dy,dz); - Kokkos::parallel_for(n,f); - } else { - AtomVecSpinKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,d_x,d_tag,d_type,d_mask,d_sp,dx,dy,dz); - Kokkos::parallel_for(n,f); - } - - } else { - dx = dy = dz = 0; - if(space==Host) { - AtomVecSpinKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,h_x,h_tag,h_type,h_mask,h_sp,dx,dy,dz); - Kokkos::parallel_for(n,f); - } else { - AtomVecSpinKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,d_x,d_tag,d_type,d_mask,d_sp,dx,dy,dz); - Kokkos::parallel_for(n,f); - } - } - return n*size_border; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_sp(j,0); - buf[m++] = h_sp(j,1); - buf[m++] = h_sp(j,2); - buf[m++] = h_sp(j,3); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecSpinKokkos_UnpackBorder { - typedef DeviceType device_type; - - const typename ArrayTypes::t_xfloat_2d_const _buf; - typename ArrayTypes::t_x_array _x; - typename ArrayTypes::t_tagint_1d _tag; - typename ArrayTypes::t_int_1d _type; - typename ArrayTypes::t_int_1d _mask; - typename ArrayTypes::t_sp_array _sp; - int _first; - - - AtomVecSpinKokkos_UnpackBorder( - const typename ArrayTypes::t_xfloat_2d_const &buf, - typename ArrayTypes::t_x_array &x, - typename ArrayTypes::t_tagint_1d &tag, - typename ArrayTypes::t_int_1d &type, - typename ArrayTypes::t_int_1d &mask, - typename ArrayTypes::t_sp_array &sp, - const int& first): - _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask),_sp(sp),_first(first){ - }; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - _x(i+_first,0) = _buf(i,0); - _x(i+_first,1) = _buf(i,1); - _x(i+_first,2) = _buf(i,2); - _tag(i+_first) = (tagint) d_ubuf(_buf(i,3)).i; - _type(i+_first) = (int) d_ubuf(_buf(i,4)).i; - _mask(i+_first) = (int) d_ubuf(_buf(i,5)).i; - _sp(i+_first,0) = _buf(i,6); - _sp(i+_first,1) = _buf(i,7); - _sp(i+_first,2) = _buf(i,8); - _sp(i+_first,3) = _buf(i,9); - } -}; - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::unpack_border_kokkos(const int &n, const int &first, - const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { - if (first+n >= nmax) { - grow(first+n+100); - } - if(space==Host) { - struct AtomVecSpinKokkos_UnpackBorder - f(buf.view(),h_x,h_tag,h_type,h_mask,h_sp,first); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecSpinKokkos_UnpackBorder - f(buf.view(),d_x,d_tag,d_type,d_mask,d_sp,first); - Kokkos::parallel_for(n,f); - } - atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|SP_MASK); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - - for (i = first; i < last; i++) { - if (i == nmax) { - grow(0); - } - atomKK->modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|SP_MASK); - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_sp(i,0) = buf[m++]; - h_sp(i,1) = buf[m++]; - h_sp(i,2) = buf[m++]; - h_sp(i,3) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - if (i == nmax) grow(0); - atomKK->modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|SP_MASK); - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_sp(i,0) = buf[m++]; - h_sp(i,1) = buf[m++]; - h_sp(i,2) = buf[m++]; - h_sp(i,3) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) - h_sp(i,0) = buf[m++]; - h_sp(i,1) = buf[m++]; - h_sp(i,2) = buf[m++]; - h_sp(i,3) = buf[m++]; - return m; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecSpinKokkos_PackExchangeFunctor { - typedef DeviceType device_type; - typedef ArrayTypes AT; - typename AT::t_x_array_randomread _x; - typename AT::t_v_array_randomread _v; - typename AT::t_tagint_1d_randomread _tag; - typename AT::t_int_1d_randomread _type; - typename AT::t_int_1d_randomread _mask; - typename AT::t_imageint_1d_randomread _image; - typename AT::t_sp_array_randomread _sp; - typename AT::t_x_array _xw; - typename AT::t_v_array _vw; - typename AT::t_tagint_1d _tagw; - typename AT::t_int_1d _typew; - typename AT::t_int_1d _maskw; - typename AT::t_imageint_1d _imagew; - typename AT::t_sp_array _spw; - - typename AT::t_xfloat_2d_um _buf; - typename AT::t_int_1d_const _sendlist; - typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; - - AtomVecSpinKokkos_PackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _sp(atom->k_sp.view()), - _xw(atom->k_x.view()), - _vw(atom->k_v.view()), - _tagw(atom->k_tag.view()), - _typew(atom->k_type.view()), - _maskw(atom->k_mask.view()), - _imagew(atom->k_image.view()), - _spw(atom->k_sp.view()), - _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi){ - const size_t elements = 15; - const int maxsendlist = (buf.template view().extent(0)* - buf.template view().extent(1))/elements; - - buffer_view(_buf,buf,maxsendlist,elements); - } - - KOKKOS_INLINE_FUNCTION - void operator() (const int &mysend) const { - const int i = _sendlist(mysend); - _buf(mysend,0) = 15; - _buf(mysend,1) = _x(i,0); - _buf(mysend,2) = _x(i,1); - _buf(mysend,3) = _x(i,2); - _buf(mysend,4) = _v(i,0); - _buf(mysend,5) = _v(i,1); - _buf(mysend,6) = _v(i,2); - _buf(mysend,7) = d_ubuf(_tag[i]).d; - _buf(mysend,8) = d_ubuf(_type[i]).d; - _buf(mysend,9) = d_ubuf(_mask[i]).d; - _buf(mysend,10) = d_ubuf(_image[i]).d; - _buf(mysend,11) = _sp(i,0); - _buf(mysend,12) = _sp(i,1); - _buf(mysend,13) = _sp(i,2); - _buf(mysend,14) = _sp(i,3); - const int j = _copylist(mysend); - - if(j>-1) { - _xw(i,0) = _x(j,0); - _xw(i,1) = _x(j,1); - _xw(i,2) = _x(j,2); - _vw(i,0) = _v(j,0); - _vw(i,1) = _v(j,1); - _vw(i,2) = _v(j,2); - _tagw(i) = _tag(j); - _typew(i) = _type(j); - _maskw(i) = _mask(j); - _imagew(i) = _image(j); - _spw(i,0) = _sp(j,0); - _spw(i,1) = _sp(j,1); - _spw(i,2) = _sp(j,2); - _spw(i,3) = _sp(j,3); - } - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, - DAT::tdual_int_1d k_sendlist, - DAT::tdual_int_1d k_copylist, - ExecutionSpace space,int dim, - X_FLOAT lo,X_FLOAT hi ) -{ - if(nsend > (int) (k_buf.view().extent(0)*k_buf.view().extent(1))/15) { - int newsize = nsend*15/k_buf.view().extent(1)+1; - k_buf.resize(newsize,k_buf.view().extent(1)); - } - if(space == Host) { - AtomVecSpinKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); - Kokkos::parallel_for(nsend,f); - return nsend*15; - } else { - AtomVecSpinKokkos_PackExchangeFunctor - f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); - Kokkos::parallel_for(nsend,f); - return nsend*15; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_exchange(int i, double *buf) -{ - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_sp(i,0); - buf[m++] = h_sp(i,1); - buf[m++] = h_sp(i,2); - buf[m++] = h_sp(i,3); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecSpinKokkos_UnpackExchangeFunctor { - typedef DeviceType device_type; - typedef ArrayTypes AT; - typename AT::t_x_array _x; - typename AT::t_v_array _v; - typename AT::t_tagint_1d _tag; - typename AT::t_int_1d _type; - typename AT::t_int_1d _mask; - typename AT::t_imageint_1d _image; - typename AT::t_sp_array _sp; - typename AT::t_xfloat_2d_um _buf; - typename AT::t_int_1d _nlocal; - int _dim; - X_FLOAT _lo,_hi; - - AtomVecSpinKokkos_UnpackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d nlocal, - int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _sp(atom->k_sp.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi){ - const size_t elements = 15; - const int maxsendlist = (buf.template view().extent(0)*buf.template view().extent(1))/elements; - - buffer_view(_buf,buf,maxsendlist,elements); - } - - KOKKOS_INLINE_FUNCTION - void operator() (const int &myrecv) const { - X_FLOAT x = _buf(myrecv,_dim+1); - if (x >= _lo && x < _hi) { - int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); - _x(i,0) = _buf(myrecv,1); - _x(i,1) = _buf(myrecv,2); - _x(i,2) = _buf(myrecv,3); - _v(i,0) = _buf(myrecv,4); - _v(i,1) = _buf(myrecv,5); - _v(i,2) = _buf(myrecv,6); - _tag[i] = (tagint) d_ubuf(_buf(myrecv,7)).i; - _type[i] = (int) d_ubuf(_buf(myrecv,8)).i; - _mask[i] = (int) d_ubuf(_buf(myrecv,9)).i; - _image[i] = (imageint) d_ubuf(_buf(myrecv,10)).i; - _sp(i,0) = _buf(myrecv,11); - _sp(i,1) = _buf(myrecv,12); - _sp(i,2) = _buf(myrecv,13); - _sp(i,3) = _buf(myrecv,14); - } - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv, - int nlocal,int dim,X_FLOAT lo,X_FLOAT hi, - ExecutionSpace space) { - if(space == Host) { - k_count.h_view(0) = nlocal; - AtomVecSpinKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/15,f); - return k_count.h_view(0); - } else { - k_count.h_view(0) = nlocal; - k_count.modify(); - k_count.sync(); - AtomVecSpinKokkos_UnpackExchangeFunctor - f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/15,f); - k_count.modify(); - k_count.sync(); - - return k_count.h_view(0); - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | SP_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_sp(nlocal,0) = buf[m++]; - h_sp(nlocal,1) = buf[m++]; - h_sp(nlocal,2) = buf[m++]; - h_sp(nlocal,3) = buf[m++]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 15 * nlocal; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_restart(int i, double *buf) -{ - atomKK->sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | SP_MASK); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - - buf[m++] = h_sp(i,0); - buf[m++] = h_sp(i,1); - buf[m++] = h_sp(i,2); - buf[m++] = h_sp(i,3); - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - - atomKK->modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | SP_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - - h_sp(nlocal,0) = buf[m++]; - h_sp(nlocal,1) = buf[m++]; - h_sp(nlocal,2) = buf[m++]; - h_sp(nlocal,3) = buf[m++]; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - atomKK->modified(Host,ALL_MASK); - grow(0); - } - atomKK->sync(Host,ALL_MASK); - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask[nlocal] = 1; - h_image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_sp(nlocal,0) = 0.0; - h_sp(nlocal,1) = 0.0; - h_sp(nlocal,2) = 0.0; - h_sp(nlocal,3) = 0.0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::data_atom(double *coord, imageint imagetmp, - char **values) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); - h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); - if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_sp(nlocal,3) = utils::numeric(FLERR,values[2],true,lmp); - h_sp(nlocal,0) = utils::numeric(FLERR,values[6],true,lmp); - h_sp(nlocal,1) = utils::numeric(FLERR,values[7],true,lmp); - h_sp(nlocal,2) = utils::numeric(FLERR,values[8],true,lmp); - double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + - sp[nlocal][1]*sp[nlocal][1] + - sp[nlocal][2]*sp[nlocal][2]); - h_sp(nlocal,0) *= inorm; - h_sp(nlocal,1) *= inorm; - h_sp(nlocal,2) *= inorm; - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image[nlocal] = imagetmp; - - h_mask[nlocal] = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - atomKK->modified(Host,ALL_MASK); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::data_atom_hybrid(int nlocal, char **values) -{ - h_sp(nlocal,3) = utils::numeric(FLERR,values[0],true,lmp); - h_sp(nlocal,0) = utils::numeric(FLERR,values[1],true,lmp); - h_sp(nlocal,1) = utils::numeric(FLERR,values[2],true,lmp); - h_sp(nlocal,2) = utils::numeric(FLERR,values[3],true,lmp); - double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + - sp[nlocal][1]*sp[nlocal][1] + - sp[nlocal][2]*sp[nlocal][2]); - sp[nlocal][0] *= inorm; - sp[nlocal][1] *= inorm; - sp[nlocal][2] *= inorm; - - return 4; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = h_tag[i]; - buf[i][1] = h_type[i]; - buf[i][2] = h_sp(i,0); - buf[i][3] = h_x(i,0); - buf[i][4] = h_x(i,1); - buf[i][5] = h_x(i,2); - buf[i][2] = h_sp(i,1); - buf[i][2] = h_sp(i,2); - buf[i][2] = h_sp(i,3); - buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::pack_data_hybrid(int i, double *buf) -{ - buf[0] = h_sp(i,3); - buf[1] = h_sp(i,0); - buf[2] = h_sp(i,1); - buf[3] = h_sp(i,2); - return 4; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", - (int) buf[i][0],(int) buf[i][1],buf[i][2],buf[i][3],buf[i][4], - buf[i][5],(int) buf[i][6],(int) buf[i][7],(int) buf[i][8]); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecSpinKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]); - return 4; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -bigint AtomVecSpinKokkos::memory_usage() -{ - bigint bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - - if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); - if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); - if (atom->memcheck("fm_long")) bytes += memory->usage(fm_long,nmax*comm->nthreads,3); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::sync(ExecutionSpace space, unsigned int mask) -{ - if (space == Device) { - if (mask & X_MASK) atomKK->k_x.sync(); - if (mask & V_MASK) atomKK->k_v.sync(); - if (mask & F_MASK) atomKK->k_f.sync(); - if (mask & TAG_MASK) atomKK->k_tag.sync(); - if (mask & TYPE_MASK) atomKK->k_type.sync(); - if (mask & MASK_MASK) atomKK->k_mask.sync(); - if (mask & IMAGE_MASK) atomKK->k_image.sync(); - if (mask & SP_MASK) atomKK->k_sp.sync(); - if (mask & FM_MASK) atomKK->k_fm.sync(); - if (mask & FML_MASK) atomKK->k_fm_long.sync(); - } else { - if (mask & X_MASK) atomKK->k_x.sync(); - if (mask & V_MASK) atomKK->k_v.sync(); - if (mask & F_MASK) atomKK->k_f.sync(); - if (mask & TAG_MASK) atomKK->k_tag.sync(); - if (mask & TYPE_MASK) atomKK->k_type.sync(); - if (mask & MASK_MASK) atomKK->k_mask.sync(); - if (mask & IMAGE_MASK) atomKK->k_image.sync(); - if (mask & SP_MASK) atomKK->k_sp.sync(); - if (mask & FM_MASK) atomKK->k_fm.sync(); - if (mask & FML_MASK) atomKK->k_fm_long.sync(); - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::modified(ExecutionSpace space, unsigned int mask) -{ - if (space == Device) { - if (mask & X_MASK) atomKK->k_x.modify(); - if (mask & V_MASK) atomKK->k_v.modify(); - if (mask & F_MASK) atomKK->k_f.modify(); - if (mask & TAG_MASK) atomKK->k_tag.modify(); - if (mask & TYPE_MASK) atomKK->k_type.modify(); - if (mask & MASK_MASK) atomKK->k_mask.modify(); - if (mask & IMAGE_MASK) atomKK->k_image.modify(); - if (mask & SP_MASK) atomKK->k_sp.modify(); - if (mask & FM_MASK) atomKK->k_fm.modify(); - if (mask & FML_MASK) atomKK->k_fm_long.modify(); - } else { - if (mask & X_MASK) atomKK->k_x.modify(); - if (mask & V_MASK) atomKK->k_v.modify(); - if (mask & F_MASK) atomKK->k_f.modify(); - if (mask & TAG_MASK) atomKK->k_tag.modify(); - if (mask & TYPE_MASK) atomKK->k_type.modify(); - if (mask & MASK_MASK) atomKK->k_mask.modify(); - if (mask & IMAGE_MASK) atomKK->k_image.modify(); - if (mask & SP_MASK) atomKK->k_sp.modify(); - if (mask & FM_MASK) atomKK->k_fm.modify(); - if (mask & FML_MASK) atomKK->k_fm_long.modify(); - } -} - -void AtomVecSpinKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) -{ - if (space == Device) { - if ((mask & X_MASK) && atomKK->k_x.need_sync()) - perform_async_copy(atomKK->k_x,space); - if ((mask & V_MASK) && atomKK->k_v.need_sync()) - perform_async_copy(atomKK->k_v,space); - if ((mask & F_MASK) && atomKK->k_f.need_sync()) - perform_async_copy(atomKK->k_f,space); - if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) - perform_async_copy(atomKK->k_tag,space); - if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) - perform_async_copy(atomKK->k_type,space); - if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) - perform_async_copy(atomKK->k_mask,space); - if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) - perform_async_copy(atomKK->k_image,space); - if ((mask & SP_MASK) && atomKK->k_sp.need_sync()) - perform_async_copy(atomKK->k_sp,space); - if ((mask & FM_MASK) && atomKK->k_sp.need_sync()) - perform_async_copy(atomKK->k_fm,space); - if ((mask & FML_MASK) && atomKK->k_fm_long.need_sync()) - perform_async_copy(atomKK->k_fm_long,space); - } else { - if ((mask & X_MASK) && atomKK->k_x.need_sync()) - perform_async_copy(atomKK->k_x,space); - if ((mask & V_MASK) && atomKK->k_v.need_sync()) - perform_async_copy(atomKK->k_v,space); - if ((mask & F_MASK) && atomKK->k_f.need_sync()) - perform_async_copy(atomKK->k_f,space); - if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) - perform_async_copy(atomKK->k_tag,space); - if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) - perform_async_copy(atomKK->k_type,space); - if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) - perform_async_copy(atomKK->k_mask,space); - if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) - perform_async_copy(atomKK->k_image,space); - if ((mask & SP_MASK) && atomKK->k_sp.need_sync()) - perform_async_copy(atomKK->k_sp,space); - if ((mask & FM_MASK) && atomKK->k_fm.need_sync()) - perform_async_copy(atomKK->k_fm,space); - if ((mask & FML_MASK) && atomKK->k_fm_long.need_sync()) - perform_async_copy(atomKK->k_fm_long,space); - } -} - -/* ---------------------------------------------------------------------- - clear all forces (mech and mag) -------------------------------------------------------------------------- */ - -void AtomVecSpinKokkos::force_clear(int /*n*/, size_t nbytes) -{ - memset(&atom->f[0][0],0,3*nbytes); - memset(&atom->fm[0][0],0,3*nbytes); - memset(&atom->fm_long[0][0],0,3*nbytes); -} diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h deleted file mode 100644 index d439424076..0000000000 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ /dev/null @@ -1,132 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef ATOM_CLASS - -AtomStyle(spin/kk,AtomVecSpinKokkos) -AtomStyle(spin/kk/device,AtomVecSpinKokkos) -AtomStyle(spin/kk/host,AtomVecSpinKokkos) - -#else - -#ifndef LMP_ATOM_VEC_SPIN_KOKKOS_H -#define LMP_ATOM_VEC_SPIN_KOKKOS_H - -#include "atom_vec_kokkos.h" -#include "kokkos_type.h" - -namespace LAMMPS_NS { - -class AtomVecSpinKokkos : public AtomVecKokkos { - public: - AtomVecSpinKokkos(class LAMMPS *); - void grow(int); - void copy(int, int, int); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, char **); - int data_atom_hybrid(int, char **); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - bigint memory_usage(); - - // clear magnetic and mechanic forces - - void force_clear(int, size_t); - - void grow_reset(); - // input lists to be checked - int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, - DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); - void unpack_border_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); - int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, - DAT::tdual_int_1d k_sendlist, - DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); - int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, - int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); - - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); - - protected: - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; // lattice quantities - - // spin quantities - double **sp; // sp[i][0-2] direction of the spin i - // sp[i][3] atomic magnetic moment of the spin i - double **fm; // fm[i][0-2] direction of magnetic precession - double **fm_long; // storage of long-range spin prec. components - - DAT::t_tagint_1d d_tag; - HAT::t_tagint_1d h_tag; - - DAT::t_int_1d d_type, d_mask; - HAT::t_int_1d h_type, h_mask; - - DAT::t_imageint_1d d_image; - HAT::t_imageint_1d h_image; - - DAT::t_x_array d_x; - DAT::t_v_array d_v; - DAT::t_f_array d_f; - - DAT::t_sp_array d_sp; - DAT::t_fm_array d_fm; - DAT::t_fm_long_array d_fm_long; - - HAT::t_sp_array h_sp; - HAT::t_fm_array h_fm; - HAT::t_fm_long_array h_fm_long; - - DAT::tdual_int_1d k_count; -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Per-processor system is too big - -The number of owned atoms plus ghost atoms on a single -processor must fit in 32-bit integer. - -E: Invalid atom type in Atoms section of data file - -Atom types must range from 1 to specified # of types. - -*/ diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index 7a575ecf28..5930a9e207 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -758,39 +758,6 @@ typedef tdual_virial_array::t_dev_um t_virial_array_um; typedef tdual_virial_array::t_dev_const_um t_virial_array_const_um; typedef tdual_virial_array::t_dev_const_randomread t_virial_array_randomread; -// Spin Types - -//3d SP_FLOAT array n*4 -#ifdef LMP_KOKKOS_NO_LEGACY -typedef Kokkos::DualView tdual_sp_array; -#else -typedef Kokkos::DualView tdual_sp_array; -#endif -typedef tdual_sp_array::t_dev t_sp_array; -typedef tdual_sp_array::t_dev_const t_sp_array_const; -typedef tdual_sp_array::t_dev_um t_sp_array_um; -typedef tdual_sp_array::t_dev_const_um t_sp_array_const_um; -typedef tdual_sp_array::t_dev_const_randomread t_sp_array_randomread; - -//3d FM_FLOAT array n*3 - -typedef Kokkos::DualView tdual_fm_array; -typedef tdual_fm_array::t_dev t_fm_array; -typedef tdual_fm_array::t_dev_const t_fm_array_const; -typedef tdual_fm_array::t_dev_um t_fm_array_um; -typedef tdual_fm_array::t_dev_const_um t_fm_array_const_um; -typedef tdual_fm_array::t_dev_const_randomread t_fm_array_randomread; - -//3d FML_FLOAT array n*3 - -typedef Kokkos::DualView tdual_fm_long_array; -typedef tdual_fm_long_array::t_dev t_fm_long_array; -typedef tdual_fm_long_array::t_dev_const t_fm_long_array_const; -typedef tdual_fm_long_array::t_dev_um t_fm_long_array_um; -typedef tdual_fm_long_array::t_dev_const_um t_fm_long_array_const_um; -typedef tdual_fm_long_array::t_dev_const_randomread t_fm_long_array_randomread; - - //Energy Types //1d E_FLOAT array n @@ -1027,33 +994,6 @@ typedef tdual_virial_array::t_host_um t_virial_array_um; typedef tdual_virial_array::t_host_const_um t_virial_array_const_um; typedef tdual_virial_array::t_host_const_randomread t_virial_array_randomread; -// Spin types - -//2d X_FLOAT array n*3 -typedef Kokkos::DualView tdual_sp_array; -typedef tdual_sp_array::t_host t_sp_array; -typedef tdual_sp_array::t_host_const t_sp_array_const; -typedef tdual_sp_array::t_host_um t_sp_array_um; -typedef tdual_sp_array::t_host_const_um t_sp_array_const_um; -typedef tdual_sp_array::t_host_const_randomread t_sp_array_randomread; - -//2d F_FLOAT array n*3 -typedef Kokkos::DualView tdual_fm_array; -//typedef Kokkos::DualView tdual_f_array; -typedef tdual_fm_array::t_host t_fm_array; -typedef tdual_fm_array::t_host_const t_fm_array_const; -typedef tdual_fm_array::t_host_um t_fm_array_um; -typedef tdual_fm_array::t_host_const_um t_fm_array_const_um; -typedef tdual_fm_array::t_host_const_randomread t_fm_array_randomread; - -//2d F_FLOAT array n*3 -typedef Kokkos::DualView tdual_fm_long_array; -//typedef Kokkos::DualView tdual_f_array; -typedef tdual_fm_long_array::t_host t_fm_long_array; -typedef tdual_fm_long_array::t_host_const t_fm_long_array_const; -typedef tdual_fm_long_array::t_host_um t_fm_long_array_um; -typedef tdual_fm_long_array::t_host_const_um t_fm_long_array_const_um; -typedef tdual_fm_long_array::t_host_const_randomread t_fm_long_array_randomread; //Energy Types diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index 41bb1a7755..7eb81e7a03 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -233,36 +233,44 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype]; + // compute dipolar interaction + if (rsq < local_cut2) { r2inv = 1.0/rsq; r3inv = r2inv*rinv; compute_dipolar(i,j,eij,fmi,spi,spj,r3inv); - if (lattice_flag) compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv); - } + + if (lattice_flag) + compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv); - // force accumulation + if (eflag) { + if (rsq <= local_cut2) { + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= 0.5*hbar; + emag[i] += evdwl; + } + } else evdwl = 0.0; - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - if (eflag) { - if (rsq <= local_cut2) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; - emag[i] += evdwl; + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; } - } else evdwl = 0.0; - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + } } } + + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- @@ -391,7 +399,7 @@ void PairSpinDipoleCut::compute_dipolar_mech(int /* i */, int /* j */, double ei sjeij = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2]; bij = sisj - 5.0*sieij*sjeij; - pre = 3.0*mub2mu0*gigjri4; + pre = 0.5*3.0*mub2mu0*gigjri4; fi[0] -= pre * (eij[0] * bij + (sjeij*spi[0] + sieij*spj[0])); fi[1] -= pre * (eij[1] * bij + (sjeij*spi[1] + sieij*spj[1])); diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 85b3c1d7bb..e90a43d1cf 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -281,32 +281,37 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) bij[3] = (5.0*bij[2] + pre3*expm2) * r2inv; compute_long(i,j,eij,bij,fmi,spi,spj); - compute_long_mech(i,j,eij,bij,fmi,spi,spj); - } + if (lattice_flag) + compute_long_mech(i,j,eij,bij,fmi,spi,spj); - // force accumulation + if (eflag) { + if (rsq <= local_cut2) { + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= 0.5*hbar; + emag[i] += evdwl; + } + } else evdwl = 0.0; - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - if (eflag) { - if (rsq <= local_cut2) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; - emag[i] += evdwl; + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; } - } else evdwl = 0.0; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); - + } } } + + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- @@ -373,7 +378,6 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) spi[3] = sp[ii][3]; jlist = firstneigh[ii]; jnum = numneigh[ii]; - //itype = type[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -459,7 +463,7 @@ void PairSpinDipoleLong::compute_long_mech(int /* i */, int /* j */, double eij[ double g1,g2,g1b2_g2b3,gigj,pre; gigj = spi[3] * spj[3]; - pre = gigj*mub2mu0; + pre = 0.5 * gigj*mub2mu0; sisj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; sieij = spi[0]*eij[0] + spi[1]*eij[1] + spi[2]*eij[2]; sjeij = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2]; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index e2ddd708df..8d43a3a870 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -244,31 +244,36 @@ void PairSpinDmi::compute(int eflag, int vflag) if (rsq <= local_cut2) { compute_dmi(i,j,eij,fmi,spj); - if (lattice_flag) { + + if (lattice_flag) compute_dmi_mech(i,j,rsq,eij,fi,spi,spj); - } + + if (eflag) { + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= 0.5*hbar; + emag[i] += evdwl; + } else evdwl = 0.0; + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; + } + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - if (eflag) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; - emag[i] += evdwl; - } else evdwl = 0.0; - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); } } if (vflag_fdotr) virial_fdotr_compute(); - } /* ---------------------------------------------------------------------- @@ -405,9 +410,9 @@ void PairSpinDmi::compute_dmi_mech(int i, int j, double rsq, double /*eij*/[3], cdmy = (dmiz*csx - dmix*csz); cdmz = (dmix*csy - dmiy*csz); - fi[0] += irij*cdmx; - fi[1] += irij*cdmy; - fi[2] += irij*cdmz; + fi[0] += 0.5*irij*cdmx; + fi[1] += 0.5*irij*cdmy; + fi[2] += 0.5*irij*cdmz; } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 4c6c3936cf..36f3dbcf5e 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -22,19 +22,16 @@ ------------------------------------------------------------------------- */ #include "pair_spin_exchange_biquadratic.h" -#include -#include -#include + #include "atom.h" #include "comm.h" #include "error.h" -#include "fix.h" #include "force.h" -#include "neigh_list.h" #include "memory.h" -#include "modify.h" -#include "update.h" -#include "utils.h" +#include "neigh_list.h" + +#include +#include using namespace LAMMPS_NS; @@ -76,7 +73,7 @@ void PairSpinExchangeBiquadratic::settings(int narg, char **arg) if (narg != 1) error->all(FLERR,"Illegal pair_style command"); - cut_spin_exchange_global = force->numeric(FLERR,arg[0]); + cut_spin_exchange_global = utils::numeric(FLERR,arg[0],false,lmp); // reset cutoffs that have been explicitly set @@ -106,19 +103,19 @@ void PairSpinExchangeBiquadratic::coeff(int narg, char **arg) error->all(FLERR,"Incorrect args for pair coefficients"); int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); // get exchange arguments from input command int iarg = 10; - const double rc = force->numeric(FLERR,arg[3]); - const double j1 = force->numeric(FLERR,arg[4]); - const double j2 = force->numeric(FLERR,arg[5]); - const double j3 = force->numeric(FLERR,arg[6]); - const double k1 = force->numeric(FLERR,arg[7]); - const double k2 = force->numeric(FLERR,arg[8]); - const double k3 = force->numeric(FLERR,arg[9]); + const double rc = utils::numeric(FLERR,arg[3],false,lmp); + const double j1 = utils::numeric(FLERR,arg[4],false,lmp); + const double j2 = utils::numeric(FLERR,arg[5],false,lmp); + const double j3 = utils::numeric(FLERR,arg[6],false,lmp); + const double k1 = utils::numeric(FLERR,arg[7],false,lmp); + const double k2 = utils::numeric(FLERR,arg[8],false,lmp); + const double k3 = utils::numeric(FLERR,arg[9],false,lmp); // read energy offset flag if specified diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 849590bad2..2a672416b9 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -237,31 +237,35 @@ void PairSpinMagelec::compute(int eflag, int vflag) if (rsq <= local_cut2) { compute_magelec(i,j,eij,fmi,spj); - if (lattice_flag) { + + if (lattice_flag) compute_magelec_mech(i,j,fi,spi,spj); + + if (eflag) { + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= 0.5*hbar; + emag[i] += evdwl; + } else evdwl = 0.0; + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; } + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - if (eflag) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; - emag[i] += evdwl; - } else evdwl = 0.0; - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); } } if (vflag_fdotr) virial_fdotr_compute(); - } /* ---------------------------------------------------------------------- @@ -400,9 +404,9 @@ void PairSpinMagelec::compute_magelec_mech(int i, int j, double fi[3], double sp meiy *= ME_mech[itype][jtype]; meiz *= ME_mech[itype][jtype]; - fi[0] += (meiy*vz - meiz*vy); - fi[1] += (meiz*vx - meix*vz); - fi[2] += (meix*vy - meiy*vx); + fi[0] += 0.5*(meiy*vz - meiz*vy); + fi[1] += 0.5*(meiz*vx - meix*vz); + fi[2] += 0.5*(meix*vy - meiy*vx); } diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index c09b5ac191..5c05bef525 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -246,31 +246,33 @@ void PairSpinNeel::compute(int eflag, int vflag) if (rsq <= local_cut2) { compute_neel(i,j,rsq,eij,fmi,spi,spj); - if (lattice_flag) { + if (lattice_flag) compute_neel_mech(i,j,rsq,eij,fi,spi,spj); + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; } + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + + if (eflag) { + evdwl -= compute_neel_energy(i,j,rsq,eij,spi,spj); + emag[i] += evdwl; + } else evdwl = 0.0; + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - if (eflag) { - evdwl -= compute_neel_energy(i,j,rsq,eij,spi,spj); - // evdwl *= 0.5*hbar; - emag[i] += evdwl; - } else evdwl = 0.0; - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } } if (vflag_fdotr) virial_fdotr_compute(); - } /* ---------------------------------------------------------------------- @@ -563,9 +565,9 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do // adding three contributions - fi[0] = pdx + pq1x + pq2x; - fi[1] = pdy + pq1y + pq2y; - fi[2] = pdz + pq1z + pq2z; + fi[0] = 0.5*(pdx + pq1x + pq2x); + fi[1] = 0.5*(pdy + pq1y + pq2y); + fi[2] = 0.5*(pdz + pq1z + pq2z); } /* ---------------------------------------------------------------------- */ From 2825abb0284a164b368d1dda18a62140c807b000 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Oct 2020 17:13:54 -0600 Subject: [PATCH 013/195] Improved scripts validaton problems --- .../validation_damped_exchange/run-test-exchange.sh | 4 ++-- examples/SPIN/test_problems/validation_nve/run-test-nve.sh | 2 +- examples/SPIN/test_problems/validation_nvt/plot_nvt.py | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh b/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh index 599730fe7b..bd878a52de 100755 --- a/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh +++ b/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh @@ -13,7 +13,7 @@ en="$(echo "$en-$in" | bc -l)" tail -n +$in log.lammps | head -n $en > res_lammps.dat # compute Langevin -python3 -m llg_exchange.py > res_llg.dat +python3 llg_exchange.py > res_llg.dat # plot results -python3 -m plot_precession.py res_lammps.dat res_llg.dat +python3 plot_precession.py res_lammps.dat res_llg.dat diff --git a/examples/SPIN/test_problems/validation_nve/run-test-nve.sh b/examples/SPIN/test_problems/validation_nve/run-test-nve.sh index 441e7cf46d..18cedd9503 100755 --- a/examples/SPIN/test_problems/validation_nve/run-test-nve.sh +++ b/examples/SPIN/test_problems/validation_nve/run-test-nve.sh @@ -13,4 +13,4 @@ en="$(echo "$en-$in" | bc -l)" tail -n +$in log.lammps | head -n $en > res_lammps.dat # plot results -python3 -m plot_nve.py res_lammps.dat res_llg.dat +python3 plot_nve.py res_lammps.dat res_llg.dat diff --git a/examples/SPIN/test_problems/validation_nvt/plot_nvt.py b/examples/SPIN/test_problems/validation_nvt/plot_nvt.py index 06c48b4c28..4109d60245 100755 --- a/examples/SPIN/test_problems/validation_nvt/plot_nvt.py +++ b/examples/SPIN/test_problems/validation_nvt/plot_nvt.py @@ -39,5 +39,5 @@ plt.xlabel('Time (in ps)') plt.legend() plt.show() -fig.savefig(os.path.join(os.getcwd(), "nve_spin_lattice.pdf"), bbox_inches="tight") +fig.savefig(os.path.join(os.getcwd(), "nvt_spin_lattice.pdf"), bbox_inches="tight") plt.close(fig) From 2d7494186c053e96d85440dd4892566072f9d90e Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Oct 2020 19:37:24 -0600 Subject: [PATCH 014/195] rerun all validations tests (modifed one) --- .../test-spin-precession.in | 18 ++++++++------- .../validation_damped_exchange/two_spins.data | 22 ------------------- .../validation_nvt/in.spin.nvt_lattice | 2 +- .../validation_nvt/in.spin.nvt_spin | 2 +- src/SPIN/pair_spin_exchange.cpp | 4 ---- 5 files changed, 12 insertions(+), 36 deletions(-) delete mode 100644 examples/SPIN/test_problems/validation_damped_exchange/two_spins.data diff --git a/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in b/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in index 0ca49364d2..86da20e6f9 100644 --- a/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in +++ b/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in @@ -5,22 +5,24 @@ atom_style spin atom_modify map array boundary f f f -read_data two_spins.data +atom_modify map array +lattice sc 3.0 +region box block 0 2 0 1 0 1 +create_box 1 box +create_atoms 1 box + +mass 1 55.845 +set atom 1 spin 2.0 1.0 0.0 0.0 +set atom 2 spin 2.0 0.0 1.0 0.0 pair_style spin/exchange 3.1 pair_coeff * * exchange 3.1 11.254 0.0 1.0 -group bead type 1 - -variable H equal 0.0 -variable Kan equal 0.0 variable Temperature equal 0.0 variable RUN equal 30000 fix 1 all nve/spin lattice no -fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 -fix_modify 2 energy yes -fix 3 all langevin/spin ${Temperature} 0.01 12345 +fix 2 all langevin/spin ${Temperature} 0.01 12345 compute out_mag all spin compute out_pe all pe diff --git a/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data b/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data deleted file mode 100644 index 013f813751..0000000000 --- a/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data +++ /dev/null @@ -1,22 +0,0 @@ -LAMMPS data file via write_data, version 19 Sep 2019, timestep = 0 - -2 atoms -1 atom types - -0.0 6.0 xlo xhi -0.0 3.0 ylo yhi -0.0 3.0 zlo zhi - -Masses - -1 1 - -Atoms # spin - -1 1 2.0 0.0 0.0 0.0 1.0 0.0 0.0 0 0 0 -2 1 2.0 3.0 0.0 0.0 0.0 1.0 0.0 0 0 0 - -Velocities - -1 0.0 0.0 0.0 -2 0.0 0.0 0.0 diff --git a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice index 1d63f01d43..2375c0ff8d 100644 --- a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice +++ b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice @@ -30,7 +30,7 @@ neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin 200.0 200.0 10.0 48279 +fix 2 all langevin 200.0 200.0 1.0 48279 fix 3 all langevin/spin 0.0 0.00001 321 fix 4 all nve/spin lattice moving timestep 0.001 diff --git a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin index 435e877bdf..6b65df7109 100644 --- a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin +++ b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin @@ -29,7 +29,7 @@ neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 200.0 0.1 321 +fix 2 all langevin/spin 200.0 0.01 321 fix 3 all nve/spin lattice moving timestep 0.001 diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index e6b6db375f..e35408e9ec 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -426,10 +426,6 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, fi[0] -= 0.5*fx; fi[1] -= 0.5*fy; fi[2] -= 0.5*fz; - // fi[0] -= fx; - // fi[1] -= fy; - // fi[2] -= fz; - } /* ---------------------------------------------------------------------- From 3147dd850c53be305c776b1b5ff76fce7c1b4b0f Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Oct 2020 20:01:34 -0600 Subject: [PATCH 015/195] adding corrections to doc page --- doc/src/Commands_pair.rst | 1 + doc/src/Packages_details.rst | 2 ++ doc/src/pair_spin_exchange.rst | 1 + doc/src/pair_style.rst | 1 + 4 files changed, 5 insertions(+) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 888a445daa..4f3b164c98 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -240,6 +240,7 @@ OPT. * :doc:`spin/dipole/long ` * :doc:`spin/dmi ` * :doc:`spin/exchange ` + * :doc:`spin/exchange/biquadratic ` * :doc:`spin/magelec ` * :doc:`spin/neel ` * :doc:`srp ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 1beeeff5b4..d9e1e31470 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1036,9 +1036,11 @@ the usual manner via MD. Various pair, fix, and compute styles. * :doc:`pair_style spin/dipole/long ` * :doc:`pair_style spin/dmi ` * :doc:`pair_style spin/exchange ` +* :doc:`pair_style spin/exchange/biquadratic ` * :doc:`pair_style spin/magelec ` * :doc:`pair_style spin/neel ` * :doc:`fix nve/spin ` +* :doc:`fix langevin/spin ` * :doc:`fix precession/spin ` * :doc:`compute spin ` * :doc:`neb/spin ` diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 85cf6d3aa8..38e59eed19 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -1,4 +1,5 @@ .. index:: pair_style spin/exchange +.. index:: pair_style spin/exchange/biquadratic pair_style spin/exchange command ================================ diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 4feaeacad0..2a6c81c0f8 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -304,6 +304,7 @@ accelerated styles exist. * :doc:`spin/dipole/long ` - * :doc:`spin/dmi ` - * :doc:`spin/exchange ` - +* :doc:`spin/exchange/biquadratic ` - * :doc:`spin/magelec ` - * :doc:`spin/neel ` - * :doc:`srp ` - From 4baf60ffd1393e063b9332c3c0cfca94d986da7a Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Oct 2020 20:47:07 -0600 Subject: [PATCH 016/195] adding examples of the biquadratic pair_style and offset option --- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 2 +- examples/SPIN/iron/in.spin.iron | 2 +- examples/SPIN/iron/in.spin.iron_cubic | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 2bfa8393f3..6429cec349 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -26,7 +26,7 @@ velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.0645 offset yes #pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 neighbor 0.1 bin diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 58c0537af7..f678d39f56 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -25,7 +25,7 @@ velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 3.5 pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 offset yes neighbor 0.1 bin neigh_modify every 10 check yes delay 20 diff --git a/examples/SPIN/iron/in.spin.iron_cubic b/examples/SPIN/iron/in.spin.iron_cubic index 30a3e0e97c..35011e796f 100644 --- a/examples/SPIN/iron/in.spin.iron_cubic +++ b/examples/SPIN/iron/in.spin.iron_cubic @@ -21,9 +21,9 @@ mass 1 55.845 set group all spin 2.2 -1.0 0.0 0.0 velocity all create 100 4928459 rot yes dist gaussian -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_style hybrid/overlay eam/alloy spin/exchange/biquadratic 3.5 pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/exchange/biquadratic biquadratic 3.4 0.02726 0.2171 1.841 0.0 0.0 2.0 offset yes neighbor 0.1 bin neigh_modify every 10 check yes delay 20 From e3b8563ed9785455a7211e9933cd5daa6ff88d7c Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Oct 2020 21:28:26 -0600 Subject: [PATCH 017/195] correcting spelling errors --- doc/src/pair_spin_exchange.rst | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 38e59eed19..72c416ac72 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -132,7 +132,7 @@ for the *spin/exchange/biquadratic* pair style. Note that :math:`R_c` is the radius cutoff of the considered exchange interaction, and :math:`a`, :math:`b` and :math:`d` are the three coefficients performing the parameterization of the function :math:`J(r_{ij})` defined -above (in the *biquadratic* ase, :math:`a_j`, :math:`b_j`, :math:`d_j` and +above (in the *biquadratic* style, :math:`a_j`, :math:`b_j`, :math:`d_j` and :math:`a_k`, :math:`b_k`, :math:`d_k` are the coefficients of :math:`J(r_{ij})` and :math:`K(r_{ij})` respectively). diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index b276933a88..a06f72fde5 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -240,6 +240,7 @@ bigint Bij bilayer bilayers +biquadratic binsize binstyle binutils From 3de60fac65b6c5af45a15d0adecb7ffea3e3f458 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 9 Oct 2020 17:50:29 -0400 Subject: [PATCH 018/195] Add custom TestEventListener for MPI testing --- unittest/c-library/CMakeLists.txt | 7 + unittest/c-library/test_library_mpi.cpp | 320 ++++++++++++++++++++++++ 2 files changed, 327 insertions(+) create mode 100644 unittest/c-library/test_library_mpi.cpp diff --git a/unittest/c-library/CMakeLists.txt b/unittest/c-library/CMakeLists.txt index fe70cb1584..5172ed68f3 100644 --- a/unittest/c-library/CMakeLists.txt +++ b/unittest/c-library/CMakeLists.txt @@ -55,3 +55,10 @@ add_executable(test_library_config test_library_config.cpp test_main.cpp) target_link_libraries(test_library_config PRIVATE lammps GTest::GTest GTest::GMock) target_compile_definitions(test_library_config PRIVATE ${TEST_CONFIG_DEFS}) add_test(LibraryConfig test_library_config) + +if (BUILD_MPI) + add_executable(test_library_mpi test_library_mpi.cpp) + target_link_libraries(test_library_mpi PRIVATE lammps GTest::GTest GTest::GMock) + target_compile_definitions(test_library_mpi PRIVATE ${TEST_CONFIG_DEFS}) + add_test(NAME LibraryMPI COMMAND ${MPIEXEC_EXECUTABLE} -np 4 $) +endif() diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp new file mode 100644 index 0000000000..e0e2cc3c12 --- /dev/null +++ b/unittest/c-library/test_library_mpi.cpp @@ -0,0 +1,320 @@ +// unit tests for checking LAMMPS configuration settings through the library interface + +#include "lammps.h" +#include "library.h" +#include "timer.h" +#include +#include + +#include + +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +using ::testing::ExitedWithCode; +using ::testing::HasSubstr; +using ::testing::StartsWith; +using ::testing::StrEq; + +using ::testing::TestEventListener; +using ::testing::TestCase; +using ::testing::TestSuite; +using ::testing::UnitTest; +using ::testing::TestPartResult; +using ::testing::TestInfo; + +class MPIPrinter : public TestEventListener { + MPI_Comm comm; + TestEventListener * default_listener; + int me; + int nprocs; + char * buffer; + size_t buffer_size; + std::deque results; + bool finalize_test; +public: + MPIPrinter(TestEventListener * default_listener) : default_listener(default_listener) { + comm = MPI_COMM_WORLD; + MPI_Comm_rank(comm, &me); + MPI_Comm_size(comm, &nprocs); + buffer_size = 1024; + buffer = new char[buffer_size]; + finalize_test = false; + } + + ~MPIPrinter() override { + delete default_listener; + default_listener = nullptr; + + delete [] buffer; + buffer = nullptr; + buffer_size = 0; + } + + virtual void OnTestProgramStart(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnTestProgramStart(unit_test); + } + + virtual void OnTestIterationStart(const UnitTest& unit_test, int iteration) override { + if(me == 0) default_listener->OnTestIterationStart(unit_test, iteration); + } + + virtual void OnEnvironmentsSetUpStart(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnEnvironmentsSetUpStart(unit_test); + } + + virtual void OnEnvironmentsSetUpEnd(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnEnvironmentsSetUpEnd(unit_test); + } + + virtual void OnTestSuiteStart(const TestSuite& test_suite) override { + if(me == 0) default_listener->OnTestSuiteStart(test_suite); + } + + // Legacy API is deprecated but still available +#ifndef GTEST_REMOVE_LEGACY_TEST_CASEAPI_ + virtual void OnTestCaseStart(const TestCase& test_case) override { + if(me == 0) default_listener->OnTestSuiteStart(test_case); + } +#endif // GTEST_REMOVE_LEGACY_TEST_CASEAPI_ + + + virtual void OnTestStart(const TestInfo& test_info) override { + // Called before a test starts. + if(me == 0) default_listener->OnTestStart(test_info); + results.clear(); + finalize_test = false; + } + + + virtual void OnTestPartResult(const TestPartResult& test_part_result) override { + // Called after a failed assertion or a SUCCESS(). + // test_part_result() + + if (me == 0 && finalize_test) { + default_listener->OnTestPartResult(test_part_result); + } else { + std::stringstream proc_message; + std::istringstream msg(test_part_result.message()); + std::string line; + + while(std::getline(msg, line)) { + proc_message << "[Rank " << me << "] " << line << std::endl; + } + + results.push_back(TestPartResult(test_part_result.type(), test_part_result.file_name(), test_part_result.line_number(), proc_message.str().c_str())); + } + } + + virtual void OnTestEnd(const TestInfo& test_info) override { + // Called after a test ends. + MPI_Barrier(comm); + + // other procs send their test part results + if(me != 0) { + int nresults = results.size(); + MPI_Send(&nresults, 1, MPI_INT, 0, 0, comm); + + for(auto& test_part_result : results) { + + int type = test_part_result.type(); + MPI_Send(&type, 1, MPI_INT, 0, 0, comm); + + const char * str = test_part_result.file_name(); + int length = 0; + if(str) length = strlen(str)+1; + MPI_Send(&length, 1, MPI_INT, 0, 0, comm); + if(str) MPI_Send(str, length, MPI_CHAR, 0, 0, comm); + + int lineno = test_part_result.line_number(); + MPI_Send(&lineno, 1, MPI_INT, 0, 0, comm); + + str = test_part_result.message(); + length = 0; + if(str) length = strlen(str)+1; + MPI_Send(&length, 1, MPI_INT, 0, 0, comm); + if(str) MPI_Send(str, length, MPI_CHAR, 0, 0, comm); + } + } + + if(me == 0) { + // collect results from other procs + for(int p = 1; p < nprocs; p++) { + int nresults = 0; + MPI_Recv(&nresults, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + + for(int r = 0; r < nresults; r++) { + + int type; + MPI_Recv(&type, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + + int length = 0; + MPI_Recv(&length, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + std::string file_name; + + if (length > 0) { + if (length > buffer_size) { + delete [] buffer; + buffer = new char[length]; + buffer_size = length; + } + MPI_Recv(buffer, length, MPI_CHAR, p, 0, comm, MPI_STATUS_IGNORE); + file_name = buffer; + } + + int lineno; + MPI_Recv(&lineno, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + + MPI_Recv(&length, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + std::string message; + + if (length > 0) { + if (length > buffer_size) { + delete [] buffer; + buffer = new char[length]; + buffer_size = length; + } + MPI_Recv(buffer, length, MPI_CHAR, p, 0, comm, MPI_STATUS_IGNORE); + message = std::string(buffer); + } + + results.push_back(TestPartResult((TestPartResult::Type)type, file_name.c_str(), lineno, message.c_str())); + } + } + + // ensure failures are reported + finalize_test = true; + + // add all failures + while(!results.empty()) { + auto result = results.front(); + if(result.failed()) { + ADD_FAILURE_AT(result.file_name(), result.line_number()) << result.message(); + } else { + default_listener->OnTestPartResult(result); + } + results.pop_front(); + } + + default_listener->OnTestEnd(test_info); + } + } + + virtual void OnTestSuiteEnd(const TestSuite& test_suite) override { + if(me == 0) default_listener->OnTestSuiteEnd(test_suite); + } + +#ifndef GTEST_REMOVE_LEGACY_TEST_CASEAPI_ + virtual void OnTestCaseEnd(const TestCase& test_case) override { + if(me == 0) default_listener->OnTestCaseEnd(test_case); + } +#endif // GTEST_REMOVE_LEGACY_TEST_CASEAPI_ + + virtual void OnEnvironmentsTearDownStart(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnEnvironmentsTearDownStart(unit_test); + } + + virtual void OnEnvironmentsTearDownEnd(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnEnvironmentsTearDownEnd(unit_test); + } + + virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration) override { + if(me == 0) default_listener->OnTestIterationEnd(unit_test, iteration); + } + + virtual void OnTestProgramEnd(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnTestProgramEnd(unit_test); + } +}; + + +TEST(MPI, global_box) +{ + int nprocs, me; + MPI_Comm_size(MPI_COMM_WORLD, &nprocs); + MPI_Comm_rank(MPI_COMM_WORLD, &me); + EXPECT_EQ(nprocs, 4); + EXPECT_GT(me, -1); + EXPECT_LT(me, 5); + + double boxlo[3]; + double boxhi[3]; + double xy = 0.0; + double yz = 0.0; + double xz = 0.0; + int pflags[3]; + int boxflag; + + ::testing::internal::CaptureStdout(); + const char *args[] = {"LAMMPS_test", "-log", "none", + "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + void * lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); + lammps_command(lmp, "units lj"); + lammps_command(lmp, "atom_style atomic"); + lammps_command(lmp, "region box block 0 2 0 2 0 2"); + lammps_command(lmp, "create_box 1 box"); + + lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag); + ::testing::internal::GetCapturedStdout(); + + EXPECT_EQ(boxlo[0], 0.0); + EXPECT_EQ(boxlo[1], 0.0); + EXPECT_EQ(boxlo[2], 0.0); + + EXPECT_EQ(boxhi[0], 2.0); + EXPECT_EQ(boxhi[1], 2.0); + EXPECT_EQ(boxhi[2], 2.0); + + ::testing::internal::CaptureStdout(); + lammps_close(lmp); + ::testing::internal::GetCapturedStdout(); +}; + + +bool verbose = false; + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (argc < 1) { + return 1; + } + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = LAMMPS_NS::utils::split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + int iarg = 1; + while (iarg < argc) { + if (strcmp(argv[iarg], "-v") == 0) { + verbose = true; + ++iarg; + } else { + std::cerr << "unknown option: " << argv[iarg] << "\n\n"; + MPI_Finalize(); + return 1; + } + } + + auto & listeners = UnitTest::GetInstance()->listeners(); + + // Remove default listener + auto default_listener = listeners.Release(listeners.default_result_printer()); + + // Adds a listener to the end. googletest takes the ownership. + listeners.Append(new MPIPrinter(default_listener)); + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} From d7201bae33e221ab2a904da90340f9a864c2d29f Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 9 Oct 2020 18:01:51 -0400 Subject: [PATCH 019/195] Add library access to sublo and subhi --- src/library.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/library.cpp b/src/library.cpp index 404789d315..87a042b944 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1161,6 +1161,8 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"ntimestep") == 0) return (void *) &lmp->update->ntimestep; if (strcmp(name,"boxlo") == 0) return (void *) lmp->domain->boxlo; if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi; + if (strcmp(name,"sublo") == 0) return (void *) lmp->domain->sublo; + if (strcmp(name,"subhi") == 0) return (void *) lmp->domain->subhi; if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0]; if (strcmp(name,"boxxhi") == 0) return (void *) &lmp->domain->boxhi[0]; if (strcmp(name,"boxylo") == 0) return (void *) &lmp->domain->boxlo[1]; From ca405823ae9308ee50fae393ba45b7abc6d067db Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 9 Oct 2020 18:03:02 -0400 Subject: [PATCH 020/195] Add test for sublo and subhi --- unittest/c-library/test_library_mpi.cpp | 73 ++++++++++++++++++++++--- 1 file changed, 65 insertions(+), 8 deletions(-) diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp index e0e2cc3c12..5effb31b4d 100644 --- a/unittest/c-library/test_library_mpi.cpp +++ b/unittest/c-library/test_library_mpi.cpp @@ -86,7 +86,7 @@ public: finalize_test = false; } - + virtual void OnTestPartResult(const TestPartResult& test_part_result) override { // Called after a failed assertion or a SUCCESS(). // test_part_result() @@ -105,7 +105,7 @@ public: results.push_back(TestPartResult(test_part_result.type(), test_part_result.file_name(), test_part_result.line_number(), proc_message.str().c_str())); } } - + virtual void OnTestEnd(const TestInfo& test_info) override { // Called after a test ends. MPI_Barrier(comm); @@ -195,11 +195,11 @@ public: } results.pop_front(); } - + default_listener->OnTestEnd(test_info); } } - + virtual void OnTestSuiteEnd(const TestSuite& test_suite) override { if(me == 0) default_listener->OnTestSuiteEnd(test_suite); } @@ -217,11 +217,11 @@ public: virtual void OnEnvironmentsTearDownEnd(const UnitTest& unit_test) override { if(me == 0) default_listener->OnEnvironmentsTearDownEnd(unit_test); } - + virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration) override { if(me == 0) default_listener->OnTestIterationEnd(unit_test, iteration); } - + virtual void OnTestProgramEnd(const UnitTest& unit_test) override { if(me == 0) default_listener->OnTestProgramEnd(unit_test); } @@ -258,7 +258,7 @@ TEST(MPI, global_box) lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag); ::testing::internal::GetCapturedStdout(); - + EXPECT_EQ(boxlo[0], 0.0); EXPECT_EQ(boxlo[1], 0.0); EXPECT_EQ(boxlo[2], 0.0); @@ -266,7 +266,64 @@ TEST(MPI, global_box) EXPECT_EQ(boxhi[0], 2.0); EXPECT_EQ(boxhi[1], 2.0); EXPECT_EQ(boxhi[2], 2.0); - + + ::testing::internal::CaptureStdout(); + lammps_close(lmp); + ::testing::internal::GetCapturedStdout(); +}; + +TEST(MPI, sub_box) +{ + int nprocs, me; + MPI_Comm_size(MPI_COMM_WORLD, &nprocs); + MPI_Comm_rank(MPI_COMM_WORLD, &me); + EXPECT_EQ(nprocs, 4); + EXPECT_GT(me, -1); + EXPECT_LT(me, 5); + + double boxlo[3]; + double boxhi[3]; + double xy = 0.0; + double yz = 0.0; + double xz = 0.0; + int pflags[3]; + int boxflag; + + ::testing::internal::CaptureStdout(); + const char *args[] = {"LAMMPS_test", "-log", "none", + "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + void * lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); + lammps_command(lmp, "units lj"); + lammps_command(lmp, "atom_style atomic"); + lammps_command(lmp, "region box block 0 2 0 2 0 2"); + lammps_command(lmp, "create_box 1 box"); + + lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag); + ::testing::internal::GetCapturedStdout(); + + EXPECT_EQ(boxlo[0], 0.0); + EXPECT_EQ(boxlo[1], 0.0); + EXPECT_EQ(boxlo[2], 0.0); + + EXPECT_EQ(boxhi[0], 2.0); + EXPECT_EQ(boxhi[1], 2.0); + EXPECT_EQ(boxhi[2], 2.0); + + double * sublo = (double*)lammps_extract_global(lmp, "sublo"); + double * subhi = (double*)lammps_extract_global(lmp, "subhi"); + + ASSERT_NE(sublo, nullptr); + ASSERT_NE(subhi, nullptr); + + EXPECT_GE(sublo[0], boxlo[0]); + EXPECT_GE(sublo[1], boxlo[1]); + EXPECT_GE(sublo[2], boxlo[2]); + EXPECT_LE(subhi[0], boxhi[0]); + EXPECT_LE(subhi[1], boxhi[1]); + EXPECT_LE(subhi[2], boxhi[2]); + ::testing::internal::CaptureStdout(); lammps_close(lmp); ::testing::internal::GetCapturedStdout(); From d26eafbe3f5f57e50d28feecd3817035b9651b87 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 10 Oct 2020 17:22:18 -0400 Subject: [PATCH 021/195] Refactor MPI test driver --- unittest/c-library/test_library_mpi.cpp | 264 +----------------------- unittest/testing/mpitesting.h | 228 ++++++++++++++++++++ unittest/testing/test_mpi_main.h | 67 ++++++ 3 files changed, 297 insertions(+), 262 deletions(-) create mode 100644 unittest/testing/mpitesting.h create mode 100644 unittest/testing/test_mpi_main.h diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp index 5effb31b4d..c4a50b54ce 100644 --- a/unittest/c-library/test_library_mpi.cpp +++ b/unittest/c-library/test_library_mpi.cpp @@ -4,230 +4,17 @@ #include "library.h" #include "timer.h" #include -#include - -#include #include "gmock/gmock.h" #include "gtest/gtest.h" +#include "../testing/test_mpi_main.h" + using ::testing::ExitedWithCode; using ::testing::HasSubstr; using ::testing::StartsWith; using ::testing::StrEq; -using ::testing::TestEventListener; -using ::testing::TestCase; -using ::testing::TestSuite; -using ::testing::UnitTest; -using ::testing::TestPartResult; -using ::testing::TestInfo; - -class MPIPrinter : public TestEventListener { - MPI_Comm comm; - TestEventListener * default_listener; - int me; - int nprocs; - char * buffer; - size_t buffer_size; - std::deque results; - bool finalize_test; -public: - MPIPrinter(TestEventListener * default_listener) : default_listener(default_listener) { - comm = MPI_COMM_WORLD; - MPI_Comm_rank(comm, &me); - MPI_Comm_size(comm, &nprocs); - buffer_size = 1024; - buffer = new char[buffer_size]; - finalize_test = false; - } - - ~MPIPrinter() override { - delete default_listener; - default_listener = nullptr; - - delete [] buffer; - buffer = nullptr; - buffer_size = 0; - } - - virtual void OnTestProgramStart(const UnitTest& unit_test) override { - if(me == 0) default_listener->OnTestProgramStart(unit_test); - } - - virtual void OnTestIterationStart(const UnitTest& unit_test, int iteration) override { - if(me == 0) default_listener->OnTestIterationStart(unit_test, iteration); - } - - virtual void OnEnvironmentsSetUpStart(const UnitTest& unit_test) override { - if(me == 0) default_listener->OnEnvironmentsSetUpStart(unit_test); - } - - virtual void OnEnvironmentsSetUpEnd(const UnitTest& unit_test) override { - if(me == 0) default_listener->OnEnvironmentsSetUpEnd(unit_test); - } - - virtual void OnTestSuiteStart(const TestSuite& test_suite) override { - if(me == 0) default_listener->OnTestSuiteStart(test_suite); - } - - // Legacy API is deprecated but still available -#ifndef GTEST_REMOVE_LEGACY_TEST_CASEAPI_ - virtual void OnTestCaseStart(const TestCase& test_case) override { - if(me == 0) default_listener->OnTestSuiteStart(test_case); - } -#endif // GTEST_REMOVE_LEGACY_TEST_CASEAPI_ - - - virtual void OnTestStart(const TestInfo& test_info) override { - // Called before a test starts. - if(me == 0) default_listener->OnTestStart(test_info); - results.clear(); - finalize_test = false; - } - - - virtual void OnTestPartResult(const TestPartResult& test_part_result) override { - // Called after a failed assertion or a SUCCESS(). - // test_part_result() - - if (me == 0 && finalize_test) { - default_listener->OnTestPartResult(test_part_result); - } else { - std::stringstream proc_message; - std::istringstream msg(test_part_result.message()); - std::string line; - - while(std::getline(msg, line)) { - proc_message << "[Rank " << me << "] " << line << std::endl; - } - - results.push_back(TestPartResult(test_part_result.type(), test_part_result.file_name(), test_part_result.line_number(), proc_message.str().c_str())); - } - } - - virtual void OnTestEnd(const TestInfo& test_info) override { - // Called after a test ends. - MPI_Barrier(comm); - - // other procs send their test part results - if(me != 0) { - int nresults = results.size(); - MPI_Send(&nresults, 1, MPI_INT, 0, 0, comm); - - for(auto& test_part_result : results) { - - int type = test_part_result.type(); - MPI_Send(&type, 1, MPI_INT, 0, 0, comm); - - const char * str = test_part_result.file_name(); - int length = 0; - if(str) length = strlen(str)+1; - MPI_Send(&length, 1, MPI_INT, 0, 0, comm); - if(str) MPI_Send(str, length, MPI_CHAR, 0, 0, comm); - - int lineno = test_part_result.line_number(); - MPI_Send(&lineno, 1, MPI_INT, 0, 0, comm); - - str = test_part_result.message(); - length = 0; - if(str) length = strlen(str)+1; - MPI_Send(&length, 1, MPI_INT, 0, 0, comm); - if(str) MPI_Send(str, length, MPI_CHAR, 0, 0, comm); - } - } - - if(me == 0) { - // collect results from other procs - for(int p = 1; p < nprocs; p++) { - int nresults = 0; - MPI_Recv(&nresults, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); - - for(int r = 0; r < nresults; r++) { - - int type; - MPI_Recv(&type, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); - - int length = 0; - MPI_Recv(&length, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); - std::string file_name; - - if (length > 0) { - if (length > buffer_size) { - delete [] buffer; - buffer = new char[length]; - buffer_size = length; - } - MPI_Recv(buffer, length, MPI_CHAR, p, 0, comm, MPI_STATUS_IGNORE); - file_name = buffer; - } - - int lineno; - MPI_Recv(&lineno, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); - - MPI_Recv(&length, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); - std::string message; - - if (length > 0) { - if (length > buffer_size) { - delete [] buffer; - buffer = new char[length]; - buffer_size = length; - } - MPI_Recv(buffer, length, MPI_CHAR, p, 0, comm, MPI_STATUS_IGNORE); - message = std::string(buffer); - } - - results.push_back(TestPartResult((TestPartResult::Type)type, file_name.c_str(), lineno, message.c_str())); - } - } - - // ensure failures are reported - finalize_test = true; - - // add all failures - while(!results.empty()) { - auto result = results.front(); - if(result.failed()) { - ADD_FAILURE_AT(result.file_name(), result.line_number()) << result.message(); - } else { - default_listener->OnTestPartResult(result); - } - results.pop_front(); - } - - default_listener->OnTestEnd(test_info); - } - } - - virtual void OnTestSuiteEnd(const TestSuite& test_suite) override { - if(me == 0) default_listener->OnTestSuiteEnd(test_suite); - } - -#ifndef GTEST_REMOVE_LEGACY_TEST_CASEAPI_ - virtual void OnTestCaseEnd(const TestCase& test_case) override { - if(me == 0) default_listener->OnTestCaseEnd(test_case); - } -#endif // GTEST_REMOVE_LEGACY_TEST_CASEAPI_ - - virtual void OnEnvironmentsTearDownStart(const UnitTest& unit_test) override { - if(me == 0) default_listener->OnEnvironmentsTearDownStart(unit_test); - } - - virtual void OnEnvironmentsTearDownEnd(const UnitTest& unit_test) override { - if(me == 0) default_listener->OnEnvironmentsTearDownEnd(unit_test); - } - - virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration) override { - if(me == 0) default_listener->OnTestIterationEnd(unit_test, iteration); - } - - virtual void OnTestProgramEnd(const UnitTest& unit_test) override { - if(me == 0) default_listener->OnTestProgramEnd(unit_test); - } -}; - - TEST(MPI, global_box) { int nprocs, me; @@ -328,50 +115,3 @@ TEST(MPI, sub_box) lammps_close(lmp); ::testing::internal::GetCapturedStdout(); }; - - -bool verbose = false; - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - if (argc < 1) { - return 1; - } - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = LAMMPS_NS::utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - int iarg = 1; - while (iarg < argc) { - if (strcmp(argv[iarg], "-v") == 0) { - verbose = true; - ++iarg; - } else { - std::cerr << "unknown option: " << argv[iarg] << "\n\n"; - MPI_Finalize(); - return 1; - } - } - - auto & listeners = UnitTest::GetInstance()->listeners(); - - // Remove default listener - auto default_listener = listeners.Release(listeners.default_result_printer()); - - // Adds a listener to the end. googletest takes the ownership. - listeners.Append(new MPIPrinter(default_listener)); - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/testing/mpitesting.h b/unittest/testing/mpitesting.h new file mode 100644 index 0000000000..d73cf11d44 --- /dev/null +++ b/unittest/testing/mpitesting.h @@ -0,0 +1,228 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include + +using ::testing::TestEventListener; +using ::testing::TestCase; +using ::testing::TestSuite; +using ::testing::UnitTest; +using ::testing::TestPartResult; +using ::testing::TestInfo; + +class MPIPrinter : public TestEventListener { + MPI_Comm comm; + TestEventListener * default_listener; + int me; + int nprocs; + char * buffer; + size_t buffer_size; + std::deque results; + bool finalize_test; +public: + MPIPrinter(TestEventListener * default_listener) : default_listener(default_listener) { + comm = MPI_COMM_WORLD; + MPI_Comm_rank(comm, &me); + MPI_Comm_size(comm, &nprocs); + buffer_size = 1024; + buffer = new char[buffer_size]; + finalize_test = false; + } + + ~MPIPrinter() override { + delete default_listener; + default_listener = nullptr; + + delete [] buffer; + buffer = nullptr; + buffer_size = 0; + } + + virtual void OnTestProgramStart(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnTestProgramStart(unit_test); + } + + virtual void OnTestIterationStart(const UnitTest& unit_test, int iteration) override { + if(me == 0) default_listener->OnTestIterationStart(unit_test, iteration); + } + + virtual void OnEnvironmentsSetUpStart(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnEnvironmentsSetUpStart(unit_test); + } + + virtual void OnEnvironmentsSetUpEnd(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnEnvironmentsSetUpEnd(unit_test); + } + + virtual void OnTestSuiteStart(const TestSuite& test_suite) override { + if(me == 0) default_listener->OnTestSuiteStart(test_suite); + } + + // Legacy API is deprecated but still available +#ifndef GTEST_REMOVE_LEGACY_TEST_CASEAPI_ + virtual void OnTestCaseStart(const TestCase& test_case) override { + if(me == 0) default_listener->OnTestSuiteStart(test_case); + } +#endif // GTEST_REMOVE_LEGACY_TEST_CASEAPI_ + + + virtual void OnTestStart(const TestInfo& test_info) override { + // Called before a test starts. + if(me == 0) default_listener->OnTestStart(test_info); + results.clear(); + finalize_test = false; + } + + + virtual void OnTestPartResult(const TestPartResult& test_part_result) override { + // Called after a failed assertion or a SUCCESS(). + // test_part_result() + + if (me == 0 && finalize_test) { + default_listener->OnTestPartResult(test_part_result); + } else { + std::stringstream proc_message; + std::istringstream msg(test_part_result.message()); + std::string line; + + while(std::getline(msg, line)) { + proc_message << "[Rank " << me << "] " << line << std::endl; + } + + results.push_back(TestPartResult(test_part_result.type(), test_part_result.file_name(), test_part_result.line_number(), proc_message.str().c_str())); + } + } + + virtual void OnTestEnd(const TestInfo& test_info) override { + // Called after a test ends. + MPI_Barrier(comm); + + // other procs send their test part results + if(me != 0) { + int nresults = results.size(); + MPI_Send(&nresults, 1, MPI_INT, 0, 0, comm); + + for(auto& test_part_result : results) { + + int type = test_part_result.type(); + MPI_Send(&type, 1, MPI_INT, 0, 0, comm); + + const char * str = test_part_result.file_name(); + int length = 0; + if(str) length = strlen(str)+1; + MPI_Send(&length, 1, MPI_INT, 0, 0, comm); + if(str) MPI_Send(str, length, MPI_CHAR, 0, 0, comm); + + int lineno = test_part_result.line_number(); + MPI_Send(&lineno, 1, MPI_INT, 0, 0, comm); + + str = test_part_result.message(); + length = 0; + if(str) length = strlen(str)+1; + MPI_Send(&length, 1, MPI_INT, 0, 0, comm); + if(str) MPI_Send(str, length, MPI_CHAR, 0, 0, comm); + } + } + + if(me == 0) { + // collect results from other procs + for(int p = 1; p < nprocs; p++) { + int nresults = 0; + MPI_Recv(&nresults, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + + for(int r = 0; r < nresults; r++) { + + int type; + MPI_Recv(&type, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + + int length = 0; + MPI_Recv(&length, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + std::string file_name; + + if (length > 0) { + if (length > buffer_size) { + delete [] buffer; + buffer = new char[length]; + buffer_size = length; + } + MPI_Recv(buffer, length, MPI_CHAR, p, 0, comm, MPI_STATUS_IGNORE); + file_name = buffer; + } + + int lineno; + MPI_Recv(&lineno, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + + MPI_Recv(&length, 1, MPI_INT, p, 0, comm, MPI_STATUS_IGNORE); + std::string message; + + if (length > 0) { + if (length > buffer_size) { + delete [] buffer; + buffer = new char[length]; + buffer_size = length; + } + MPI_Recv(buffer, length, MPI_CHAR, p, 0, comm, MPI_STATUS_IGNORE); + message = std::string(buffer); + } + + results.push_back(TestPartResult((TestPartResult::Type)type, file_name.c_str(), lineno, message.c_str())); + } + } + + // ensure failures are reported + finalize_test = true; + + // add all failures + while(!results.empty()) { + auto result = results.front(); + if(result.failed()) { + ADD_FAILURE_AT(result.file_name(), result.line_number()) << result.message(); + } else { + default_listener->OnTestPartResult(result); + } + results.pop_front(); + } + + default_listener->OnTestEnd(test_info); + } + } + + virtual void OnTestSuiteEnd(const TestSuite& test_suite) override { + if(me == 0) default_listener->OnTestSuiteEnd(test_suite); + } + +#ifndef GTEST_REMOVE_LEGACY_TEST_CASEAPI_ + virtual void OnTestCaseEnd(const TestCase& test_case) override { + if(me == 0) default_listener->OnTestCaseEnd(test_case); + } +#endif // GTEST_REMOVE_LEGACY_TEST_CASEAPI_ + + virtual void OnEnvironmentsTearDownStart(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnEnvironmentsTearDownStart(unit_test); + } + + virtual void OnEnvironmentsTearDownEnd(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnEnvironmentsTearDownEnd(unit_test); + } + + virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration) override { + if(me == 0) default_listener->OnTestIterationEnd(unit_test, iteration); + } + + virtual void OnTestProgramEnd(const UnitTest& unit_test) override { + if(me == 0) default_listener->OnTestProgramEnd(unit_test); + } +}; diff --git a/unittest/testing/test_mpi_main.h b/unittest/testing/test_mpi_main.h new file mode 100644 index 0000000000..1e89ba3c8c --- /dev/null +++ b/unittest/testing/test_mpi_main.h @@ -0,0 +1,67 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" +#include "mpitesting.h" + +#include +#include + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (argc < 1) { + return 1; + } + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = LAMMPS_NS::utils::split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + int iarg = 1; + while (iarg < argc) { + if (strcmp(argv[iarg], "-v") == 0) { + verbose = true; + ++iarg; + } else { + std::cerr << "unknown option: " << argv[iarg] << "\n\n"; + MPI_Finalize(); + return 1; + } + } + + auto & listeners = UnitTest::GetInstance()->listeners(); + + // Remove default listener + auto default_listener = listeners.Release(listeners.default_result_printer()); + + // Adds a listener to the end. googletest takes the ownership. + listeners.Append(new MPIPrinter(default_listener)); + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} From 00f87722a235059febf2a0e333e9ccae7f9d51c8 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 12 Oct 2020 10:41:54 -0400 Subject: [PATCH 022/195] Add CMake function add_mpi_test() --- unittest/CMakeLists.txt | 6 ++++++ unittest/c-library/CMakeLists.txt | 2 +- 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt index dd375112b7..33d6fce1e6 100644 --- a/unittest/CMakeLists.txt +++ b/unittest/CMakeLists.txt @@ -1,5 +1,11 @@ include(GTest) +if(BUILD_MPI) + function(add_mpi_test name binary nproc) + add_test(NAME ${name} COMMAND ${MPIEXEC_EXECUTABLE} -np ${nproc} ${binary}) + endfunction() +endif() + add_subdirectory(utils) add_subdirectory(formats) add_subdirectory(commands) diff --git a/unittest/c-library/CMakeLists.txt b/unittest/c-library/CMakeLists.txt index 5172ed68f3..4f1ef2b93b 100644 --- a/unittest/c-library/CMakeLists.txt +++ b/unittest/c-library/CMakeLists.txt @@ -60,5 +60,5 @@ if (BUILD_MPI) add_executable(test_library_mpi test_library_mpi.cpp) target_link_libraries(test_library_mpi PRIVATE lammps GTest::GTest GTest::GMock) target_compile_definitions(test_library_mpi PRIVATE ${TEST_CONFIG_DEFS}) - add_test(NAME LibraryMPI COMMAND ${MPIEXEC_EXECUTABLE} -np 4 $) + add_mpi_test(LibraryMPI $ 4) endif() From 8abe8cb003a1ac1a7f6a9c6e8664c24c518274fd Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 12 Oct 2020 12:58:31 -0400 Subject: [PATCH 023/195] Add tests for lammps_gather() and lammps_scatter() --- unittest/c-library/test_library_mpi.cpp | 128 ++++++++++++++++++++++++ 1 file changed, 128 insertions(+) diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp index c4a50b54ce..36c386144c 100644 --- a/unittest/c-library/test_library_mpi.cpp +++ b/unittest/c-library/test_library_mpi.cpp @@ -115,3 +115,131 @@ TEST(MPI, sub_box) lammps_close(lmp); ::testing::internal::GetCapturedStdout(); }; + +class MPITest : public ::testing::Test { +public: + void command(const std::string &line) { + lammps_command(lmp, line.c_str()); + } + +protected: + const char * testbinary = "LAMMPSTest"; + void *lmp; + + void SetUp() override + { + const char *args[] = { testbinary, "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); + InitSystem(); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + virtual void InitSystem() { + command("units lj"); + command("atom_style atomic"); + command("atom_modify map yes"); + + command("lattice fcc 0.8442"); + command("region box block 0 2 0 2 0 2"); + command("create_box 1 box"); + command("create_atoms 1 box"); + command("mass 1 1.0"); + + command("velocity all create 3.0 87287"); + + command("pair_style lj/cut 2.5"); + command("pair_coeff 1 1 1.0 1.0 2.5"); + + command("neighbor 0.3 bin"); + command("neigh_modify every 20 delay 0 check no"); + } + + void TearDown() override + { + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_close(lmp); + lmp = nullptr; + if (!verbose) ::testing::internal::GetCapturedStdout(); + } +}; + +#if !defined(LAMMPS_BIGBIG) + +TEST_F(MPITest, gather) { + int64_t natoms = (int64_t)lammps_get_natoms(lmp); + ASSERT_EQ(natoms, 32); + int * p_nlocal = (int*)lammps_extract_global(lmp, "nlocal"); + int nlocal = *p_nlocal; + EXPECT_LT(nlocal, 32); + EXPECT_EQ(nlocal, 8); + + // get the entire x on all procs + double * x = new double[natoms * 3]; + lammps_gather(lmp, (char*)"x", 1, 3, x); + + int * tag = (int*)lammps_extract_atom(lmp, "id"); + double ** x_local = (double**)lammps_extract_atom(lmp, "x"); + + // each proc checks its local atoms + for(int i = 0; i < nlocal; i++) { + int64_t j = tag[i]-1; + double * x_i = x_local[i]; + double * x_g = &x[j*3]; + EXPECT_DOUBLE_EQ(x_g[0], x_i[0]); + EXPECT_DOUBLE_EQ(x_g[1], x_i[1]); + EXPECT_DOUBLE_EQ(x_g[2], x_i[2]); + } + + delete [] x; +} + +TEST_F(MPITest, scatter) { + int * p_nlocal = (int*)lammps_extract_global(lmp, "nlocal"); + int nlocal = *p_nlocal; + double * x_orig = new double[3*nlocal]; + double ** x_local = (double**)lammps_extract_atom(lmp, "x"); + + // make copy of original local x vector + for(int i = 0; i < nlocal; i++) { + int j = 3*i; + x_orig[j] = x_local[i][0]; + x_orig[j + 1] = x_local[i][1]; + x_orig[j + 2] = x_local[i][2]; + } + + // get the entire x on all procs + int64_t natoms = (int64_t)lammps_get_natoms(lmp); + double * x = new double[natoms * 3]; + lammps_gather(lmp, (char*)"x", 1, 3, x); + + // shift all coordinates by 0.001 + const double delta = 0.001; + for(int64_t i = 0; i < 3*natoms; i++) x[i] += delta; + + // update positions of all atoms + lammps_scatter(lmp, (char*)"x", 1, 3, x); + delete [] x; + x = nullptr; + + // get new nlocal and x_local + p_nlocal = (int*)lammps_extract_global(lmp, "nlocal"); + nlocal = *p_nlocal; + x_local = (double**)lammps_extract_atom(lmp, "x"); + + ASSERT_EQ(nlocal, 8); + + // each proc checks its local atoms for shift + for(int i = 0; i < nlocal; i++) { + double * x_a = x_local[i]; + double * x_b = &x_orig[i*3]; + EXPECT_DOUBLE_EQ(x_a[0], x_b[0]+delta); + EXPECT_DOUBLE_EQ(x_a[1], x_b[1]+delta); + EXPECT_DOUBLE_EQ(x_a[2], x_b[2]+delta); + } + + delete [] x_orig; +} +#endif From 73b2ad0acce681b5203ffe8c67d7f8f3a906ee26 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 12 Oct 2020 11:38:52 -0600 Subject: [PATCH 024/195] - slight modifs of the damped exchange example --- .../validation_damped_exchange/llg_exchange.py | 18 +++++++++++++++++- .../test-spin-precession.in | 5 ++++- 2 files changed, 21 insertions(+), 2 deletions(-) diff --git a/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py index dd1c543bb3..5b93ac5c2d 100755 --- a/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py +++ b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py @@ -6,9 +6,17 @@ import matplotlib.pyplot as plt import mpmath as mp hbar=0.658212 # Planck's constant (eV.fs/rad) -J0=0.05 # per-neighbor exchange interaction (eV) +# J0=0.05 # per-neighbor exchange interaction (eV) + +# exchange interaction parameters +J1 = 11.254 # in eV +J2 = 0.0 # adim +J3 = 1.0 # in Ang. + +# initial spins S1 = np.array([1.0, 0.0, 0.0]) S2 = np.array([0.0, 1.0, 0.0]) + alpha=0.01 # damping coefficient pi=math.pi @@ -30,6 +38,14 @@ def rotation_matrix(axis, theta): [2 * (bc - ad), aa + cc - bb - dd, 2 * (cd + ab)], [2 * (bd + ac), 2 * (cd - ab), aa + dd - bb - cc]]) +#Definition of the Bethe-Slater function +def func_BS(x,a,b,c): + return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2) + +#Definition of the derivative of the Bethe-Slater function +def func_dBS(x,a,b,c): + return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2) + # calculating precession field of spin Sr def calc_rot_vector(Sr,Sf): rot = (J0/hbar)*(Sf-alpha*np.cross(Sf,Sr))/(1.0+alpha**2) diff --git a/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in b/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in index 86da20e6f9..9dfb4a98d6 100644 --- a/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in +++ b/examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in @@ -21,7 +21,7 @@ pair_coeff * * exchange 3.1 11.254 0.0 1.0 variable Temperature equal 0.0 variable RUN equal 30000 -fix 1 all nve/spin lattice no +fix 1 all nve/spin lattice frozen fix 2 all langevin/spin ${Temperature} 0.01 12345 compute out_mag all spin @@ -36,6 +36,9 @@ variable emag equal c_out_mag[5] thermo_style custom step time v_magx v_magy v_magz v_emag pe etotal thermo 10 +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 10 dump.data type x y z c_outsp[1] c_outsp[2] c_outsp[3] fx fy fz + timestep 0.0001 run ${RUN} From 939b8fd0c7a8ad028c401f082de5a28664a3bd10 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 13 Oct 2020 11:44:08 -0400 Subject: [PATCH 025/195] Update add_mpi_test() CMake function --- unittest/CMakeLists.txt | 14 ++++++++++++-- unittest/c-library/CMakeLists.txt | 2 +- 2 files changed, 13 insertions(+), 3 deletions(-) diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt index 33d6fce1e6..f9606fd2dc 100644 --- a/unittest/CMakeLists.txt +++ b/unittest/CMakeLists.txt @@ -1,8 +1,18 @@ include(GTest) if(BUILD_MPI) - function(add_mpi_test name binary nproc) - add_test(NAME ${name} COMMAND ${MPIEXEC_EXECUTABLE} -np ${nproc} ${binary}) + function(add_mpi_test) + set(MPI_TEST_NUM_PROCS 1) + set(MPI_TEST_WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + cmake_parse_arguments(MPI_TEST "" "NAME;NUM_PROCS;WORKING_DIRECTORY" "COMMAND" ${ARGN}) + list(GET MPI_TEST_COMMAND 0 EXECUTABLE) + list(REMOVE_AT MPI_TEST_COMMAND 0) + set(ARGS ${MPI_TEST_COMMAND}) + add_test(NAME ${MPI_TEST_NAME} + WORKING_DIRECTORY ${MPI_TEST_WORKING_DIRECTORY} + COMMAND ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${MPI_TEST_NUM_PROCS} ${MPIEXEC_PREFLAGS} + ${EXECUTABLE} ${MPIEXEC_POSTFLAGS} ${ARGS} + ) endfunction() endif() diff --git a/unittest/c-library/CMakeLists.txt b/unittest/c-library/CMakeLists.txt index 4f1ef2b93b..09717c058e 100644 --- a/unittest/c-library/CMakeLists.txt +++ b/unittest/c-library/CMakeLists.txt @@ -60,5 +60,5 @@ if (BUILD_MPI) add_executable(test_library_mpi test_library_mpi.cpp) target_link_libraries(test_library_mpi PRIVATE lammps GTest::GTest GTest::GMock) target_compile_definitions(test_library_mpi PRIVATE ${TEST_CONFIG_DEFS}) - add_mpi_test(LibraryMPI $ 4) + add_mpi_test(NAME LibraryMPI NUM_PROCS 4 COMMAND $) endif() From fd8ff18abca54cfc4c6c83543a2cb45ba6f619ad Mon Sep 17 00:00:00 2001 From: Joel Clemmer Date: Wed, 14 Oct 2020 20:00:48 -0600 Subject: [PATCH 026/195] Adding restart method to fix neigh/history --- src/fix_neigh_history.cpp | 21 ++++++++++++++++++++- src/fix_neigh_history.h | 1 + 2 files changed, 21 insertions(+), 1 deletion(-) diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index 88cb3fa64e..14f1e095de 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -40,6 +40,8 @@ FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) : if (narg != 4) error->all(FLERR,"Illegal fix NEIGH_HISTORY command"); restart_peratom = 1; + restart_global = 1; + create_attribute = 1; maxexchange_dynamic = 1; @@ -840,6 +842,23 @@ int FixNeighHistory::unpack_exchange(int nlocal, double *buf) return m; } +/* ---------------------------------------------------------------------- + Use write_restart to invoke pre_exchange +------------------------------------------------------------------------- */ + +void FixNeighHistory::write_restart(FILE *fp) +{ + // Call pre-exchange to copy updated history in page file + // back into per-atom arrays prior to packing restart data + + pre_exchange(); + if (comm->me == 0) { + int size = 0; + fwrite(&size,sizeof(int),1,fp); + } +} + + /* ---------------------------------------------------------------------- pack values in local atom-based arrays for restart file ------------------------------------------------------------------------- */ @@ -851,7 +870,7 @@ int FixNeighHistory::pack_restart(int i, double *buf) for (int n = 0; n < npartner[i]; n++) { buf[m++] = partner[i][n]; memcpy(&buf[m],&valuepartner[i][dnum*n],dnumbytes); - m += dnum; + m += dnum; } // pack buf[0] this way because other fixes unpack it buf[0] = m; diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index 51d03f5b12..89c726683a 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -53,6 +53,7 @@ class FixNeighHistory : public Fix { void unpack_reverse_comm(int, int *, double *); int pack_exchange(int, double *); int unpack_exchange(int, double *); + void write_restart(FILE *); int pack_restart(int, double *); void unpack_restart(int, int); int size_restart(int); From f6433f1c4029f507c2766fd4765b9a60bb066e5d Mon Sep 17 00:00:00 2001 From: Joel Clemmer Date: Wed, 14 Oct 2020 20:05:07 -0600 Subject: [PATCH 027/195] Removing trailing whitespace --- src/fix_neigh_history.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index 14f1e095de..8487cd2498 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -870,7 +870,7 @@ int FixNeighHistory::pack_restart(int i, double *buf) for (int n = 0; n < npartner[i]; n++) { buf[m++] = partner[i][n]; memcpy(&buf[m],&valuepartner[i][dnum*n],dnumbytes); - m += dnum; + m += dnum; } // pack buf[0] this way because other fixes unpack it buf[0] = m; From ac6f85f8be957198f349a4ed613dc58733e2e003 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Oct 2020 21:14:53 -0400 Subject: [PATCH 028/195] make expansion of internal command unambiguous --- unittest/tools/test_lammps_shell.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/tools/test_lammps_shell.py b/unittest/tools/test_lammps_shell.py index 36c375fa59..10f24b1809 100644 --- a/unittest/tools/test_lammps_shell.py +++ b/unittest/tools/test_lammps_shell.py @@ -30,8 +30,8 @@ class LammpsShell(unittest.TestCase): def testExpandClear(self): """Test expansion of a shell specific command""" - matches = re.findall(shell_prompt_re, self.InputRunner(b'cle\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"clear") + matches = re.findall(shell_prompt_re, self.InputRunner(b'clear_his\t\n'), re.MULTILINE) + self.assertEqual(matches[0][1],"clear_history") def testExpandSource(self): """Test expansion of a shell command and a file name""" From bb32cbc22310e773ac20b1398e1e3eab174afd60 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Oct 2020 22:07:38 -0400 Subject: [PATCH 029/195] add a few more tests for the lammps-shell --- unittest/tools/test_lammps_shell.py | 54 ++++++++++++++++++++++++++++- 1 file changed, 53 insertions(+), 1 deletion(-) diff --git a/unittest/tools/test_lammps_shell.py b/unittest/tools/test_lammps_shell.py index 10f24b1809..56a4111234 100644 --- a/unittest/tools/test_lammps_shell.py +++ b/unittest/tools/test_lammps_shell.py @@ -5,6 +5,7 @@ import os, re, subprocess, unittest os.putenv('LAMMPS_SHELL_TESTING','1') shell_prompt_re = r"([^>]*LAMMPS Shell> ([a-z0-9_]+) *([a-z0-9_\.]+)?.*\n)+" +cmd_group_re = r"([^>]*LAMMPS Shell> ([a-z0-9_]+) +([a-z0-9]+) +([a-z0-9]+)? *([a-z/0-9]+)?.*\n)+" # class LammpsShell(unittest.TestCase): @@ -28,11 +29,62 @@ class LammpsShell(unittest.TestCase): return outs.decode('UTF-8') - def testExpandClear(self): + def testExpandClearHistory(self): """Test expansion of a shell specific command""" matches = re.findall(shell_prompt_re, self.InputRunner(b'clear_his\t\n'), re.MULTILINE) self.assertEqual(matches[0][1],"clear_history") + def testExpandDimension(self): + """Test expansion of a LAMMPS command""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'dimens\t\n'), re.MULTILINE) + self.assertEqual(matches[0][1],"dimension") + + def testExpandPairStyle(self): + """Test expansion of a pair style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'pair_st\t zer\t\n'), re.MULTILINE) + self.assertEqual(matches[0][1],"pair_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandBondStyle(self): + """Test expansion of a bond style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'bond_st\t zer\t\n'), re.MULTILINE) + self.assertEqual(matches[0][1],"bond_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandAngleStyle(self): + """Test expansion of a angle style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'angle_st\t zer\t\n'), re.MULTILINE) + self.assertEqual(matches[0][1],"angle_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandDihedralStyle(self): + """Test expansion of a dihedral style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'dihedral_st\t zer\t\n'), re.MULTILINE) + self.assertEqual(matches[0][1],"dihedral_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandImproperStyle(self): + """Test expansion of a improper style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'improper_st\t zer\t\n'), re.MULTILINE) + self.assertEqual(matches[0][1],"improper_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandComputeGroup(self): + """Test expansion of a group-ID and a compute command""" + matches = re.findall(cmd_group_re, self.InputRunner(b'compu\t test al\tcentro/at\t\n'), re.MULTILINE) + self.assertEqual(matches[0][1],"compute") + self.assertEqual(matches[0][2],"test") + self.assertEqual(matches[0][3],"all") + self.assertEqual(matches[0][4],"centro/atom") + + def testExpandFixGroup(self): + """Test expansion of a group-ID and a fix command""" + matches = re.findall(cmd_group_re, self.InputRunner(b'fix test al\tcontroll\t\n'), re.MULTILINE) + self.assertEqual(matches[0][1],"fix") + self.assertEqual(matches[0][2],"test") + self.assertEqual(matches[0][3],"all") + self.assertEqual(matches[0][4],"controller") + def testExpandSource(self): """Test expansion of a shell command and a file name""" with open('.tmp.in.source', 'w') as out: From a14b38ce21a905b7aea22b368d2bdccf92550b83 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Oct 2020 22:23:45 -0400 Subject: [PATCH 030/195] avoid bell --- unittest/tools/test_lammps_shell.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/tools/test_lammps_shell.py b/unittest/tools/test_lammps_shell.py index 56a4111234..afbbca033b 100644 --- a/unittest/tools/test_lammps_shell.py +++ b/unittest/tools/test_lammps_shell.py @@ -71,7 +71,7 @@ class LammpsShell(unittest.TestCase): def testExpandComputeGroup(self): """Test expansion of a group-ID and a compute command""" - matches = re.findall(cmd_group_re, self.InputRunner(b'compu\t test al\tcentro/at\t\n'), re.MULTILINE) + matches = re.findall(cmd_group_re, self.InputRunner(b'compute test al\tcentro/at\t\n'), re.MULTILINE) self.assertEqual(matches[0][1],"compute") self.assertEqual(matches[0][2],"test") self.assertEqual(matches[0][3],"all") From bc43865f456fd563e47a7554776f7f924bec751c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Oct 2020 01:55:42 -0400 Subject: [PATCH 031/195] need to look for Java Development components, not just JNI parts --- tools/swig/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/tools/swig/CMakeLists.txt b/tools/swig/CMakeLists.txt index b17b8c23e4..b562daa58b 100644 --- a/tools/swig/CMakeLists.txt +++ b/tools/swig/CMakeLists.txt @@ -43,6 +43,7 @@ if(BUILD_SWIG_JAVA) set_property(SOURCE lammps.i PROPERTY SWIG_MODULE_NAME javalammps) swig_add_library(javalammps TYPE MODULE LANGUAGE java SOURCES lammps.i) find_package(JNI REQUIRED) + find_package(Java COMPONENTS Development REQUIRED) target_include_directories(javalammps PRIVATE ${JNI_INCLUDE_DIRS}) swig_link_libraries(javalammps PRIVATE lammps ${JNI_LIBRARIES}) configure_file(run_java_example.sh run_java_example.sh COPYONLY) From bcf5abccb5d9d5a429038e03758734e48894c3fc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Oct 2020 12:11:42 -0400 Subject: [PATCH 032/195] reorder functions in library.h and library.cpp to match order in manual --- doc/src/Library_create.rst | 11 - doc/src/Library_utility.rst | 12 + src/library.cpp | 2898 ++++++++++++++++++----------------- src/library.h | 99 +- 4 files changed, 1515 insertions(+), 1505 deletions(-) diff --git a/doc/src/Library_create.rst b/doc/src/Library_create.rst index 7303c499d1..350569e54e 100644 --- a/doc/src/Library_create.rst +++ b/doc/src/Library_create.rst @@ -9,7 +9,6 @@ This section documents the following functions: - :cpp:func:`lammps_close` - :cpp:func:`lammps_mpi_init` - :cpp:func:`lammps_mpi_finalize` -- :cpp:func:`lammps_free` -------------------- @@ -75,11 +74,6 @@ that may only be called once. See :cpp:func:`lammps_mpi_finalize` for an alternative to invoking ``MPI_Finalize()`` explicitly from the calling program. -The :cpp:func:`lammps_free` function is a clean-up -function to free memory that the library allocated previously -via other function calls. See below for notes in the descriptions -of the individual commands where such memory buffers were allocated. - ----------------------- .. doxygenfunction:: lammps_open @@ -109,8 +103,3 @@ of the individual commands where such memory buffers were allocated. .. doxygenfunction:: lammps_mpi_finalize :project: progguide - ------------------------ - -.. doxygenfunction:: lammps_free - :project: progguide diff --git a/doc/src/Library_utility.rst b/doc/src/Library_utility.rst index 2e81a785af..b2f3666f88 100644 --- a/doc/src/Library_utility.rst +++ b/doc/src/Library_utility.rst @@ -9,11 +9,18 @@ functions. They do not directly call the LAMMPS library. - :cpp:func:`lammps_set_fix_external_callback` - :cpp:func:`lammps_fix_external_set_energy_global` - :cpp:func:`lammps_fix_external_set_virial_global` +- :cpp:func:`lammps_free` - :cpp:func:`lammps_is_running` - :cpp:func:`lammps_force_timeout` - :cpp:func:`lammps_has_error` - :cpp:func:`lammps_get_last_error_message` +The :cpp:func:`lammps_free` function is a clean-up function to free +memory that the library had allocated previously via other function +calls. Look for notes in the descriptions of the individual commands +where such memory buffers were allocated that require the use of +:cpp:func:`lammps_free`. + ----------------------- .. doxygenfunction:: lammps_encode_image_flags @@ -41,6 +48,11 @@ functions. They do not directly call the LAMMPS library. ----------------------- +.. doxygenfunction:: lammps_free + :project: progguide + +----------------------- + .. doxygenfunction:: lammps_is_running :project: progguide diff --git a/src/library.cpp b/src/library.cpp index d975890434..78497e13bb 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -348,26 +348,6 @@ void lammps_mpi_finalize() } } -/* ---------------------------------------------------------------------- */ - -/** Free memory buffer allocated by LAMMPS. - * -\verbatim embed:rst - -Some of the LAMMPS C library interface functions return data as pointer -to a buffer that has been allocated by LAMMPS or the library interface. -This function can be used to delete those in order to avoid memory -leaks. - -\endverbatim - * - * \param ptr pointer to data allocated by LAMMPS */ - -void lammps_free(void *ptr) -{ - free(ptr); -} - // ---------------------------------------------------------------------- // Library functions to process commands // ---------------------------------------------------------------------- @@ -553,125 +533,6 @@ void lammps_commands_string(void *handle, const char *str) // Library functions to extract info from LAMMPS or set data in LAMMPS // ----------------------------------------------------------------------- -/** Get numerical representation of the LAMMPS version date. - * -\verbatim embed:rst - -The :cpp:func:`lammps_version` function returns an integer representing -the version of the LAMMPS code in the format YYYYMMDD. This can be used -to implement backward compatibility in software using the LAMMPS library -interface. The specific format guarantees, that this version number is -growing with every new LAMMPS release. - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \return an integer representing the version data in the - * format YYYYMMDD */ - -int lammps_version(void *handle) -{ - LAMMPS *lmp = (LAMMPS *) handle; - return lmp->num_ver; -} - -/** Get operating system and architecture information - * -\verbatim embed:rst - -The :cpp:func:`lammps_get_os_info` function can be used to retrieve -detailed information about the hosting operating system and -compiler/runtime. -A suitable buffer for a C-style string has to be provided and its length. -If the assembled text will be truncated to not overflow this buffer. - -.. versionadded:: 9Oct2020 - -\endverbatim - * - * \param buffer string buffer to copy the information to - * \param buf_size size of the provided string buffer */ - -void lammps_get_os_info(char *buffer, int buf_size) -{ - if (buf_size <=0) return; - buffer[0] = buffer[buf_size-1] = '\0'; - std::string txt = Info::get_os_info() + "\n"; - txt += Info::get_compiler_info(); - txt += " with " + Info::get_openmp_info() + "\n"; - strncpy(buffer, txt.c_str(), buf_size-1); -} - -/* ---------------------------------------------------------------------- */ - -/** Get memory usage information - * -\verbatim embed:rst - -This function will retrieve memory usage information for the current -LAMMPS instance or process. The *meminfo* buffer will be filled with -3 different numbers (if supported by the operating system). The first -is the tally (in MBytes) of all large memory allocations made by LAMMPS. -This is a lower boundary of how much memory is requested and does not -account for memory allocated on the stack or allocations via ``new``. -The second number is the current memory allocation of the current process -as returned by a memory allocation reporting in the system library. The -third number is the maximum amount of RAM (not swap) used by the process -so far. If any of the two latter parameters is not supported by the operating -system it will be set to zero. - -.. versionadded:: 18Sep2020 - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \param meminfo buffer with space for at least 3 double to store - * data in. */ - -void lammps_memory_usage(void *handle, double *meminfo) -{ - LAMMPS *lmp = (LAMMPS *) handle; - Info info(lmp); - info.get_memory_info(meminfo); -} - -/* ---------------------------------------------------------------------- */ - -/** Return current LAMMPS world communicator as integer - * -\verbatim embed:rst - -This will take the LAMMPS "world" communicator and convert it to an -integer using ``MPI_Comm_c2f()``, so it is equivalent to the -corresponding MPI communicator in Fortran. This way it can be safely -passed around between different programming languages. To convert it -to the C language representation use ``MPI_Comm_f2c()``. - -If LAMMPS was compiled with MPI_STUBS, this function returns -1. - -.. versionadded:: 18Sep2020 - -*See also* - :cpp:func:`lammps_open_fortran` - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \return Fortran representation of the LAMMPS world communicator */ - -int lammps_get_mpi_comm(void *handle) -{ -#ifdef MPI_STUBS - return -1; -#else - LAMMPS *lmp = (LAMMPS *) handle; - MPI_Fint f_comm = MPI_Comm_c2f(lmp->world); - return f_comm; -#endif -} - -/* ---------------------------------------------------------------------- */ - /** Return the total number of atoms in the system. * \verbatim embed:rst @@ -861,6 +722,74 @@ void lammps_reset_box(void *handle, double *boxlo, double *boxhi, /* ---------------------------------------------------------------------- */ +/** Get memory usage information + * +\verbatim embed:rst + +This function will retrieve memory usage information for the current +LAMMPS instance or process. The *meminfo* buffer will be filled with +3 different numbers (if supported by the operating system). The first +is the tally (in MBytes) of all large memory allocations made by LAMMPS. +This is a lower boundary of how much memory is requested and does not +account for memory allocated on the stack or allocations via ``new``. +The second number is the current memory allocation of the current process +as returned by a memory allocation reporting in the system library. The +third number is the maximum amount of RAM (not swap) used by the process +so far. If any of the two latter parameters is not supported by the operating +system it will be set to zero. + +.. versionadded:: 18Sep2020 + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param meminfo buffer with space for at least 3 double to store + * data in. */ + +void lammps_memory_usage(void *handle, double *meminfo) +{ + LAMMPS *lmp = (LAMMPS *) handle; + Info info(lmp); + info.get_memory_info(meminfo); +} + +/* ---------------------------------------------------------------------- */ + +/** Return current LAMMPS world communicator as integer + * +\verbatim embed:rst + +This will take the LAMMPS "world" communicator and convert it to an +integer using ``MPI_Comm_c2f()``, so it is equivalent to the +corresponding MPI communicator in Fortran. This way it can be safely +passed around between different programming languages. To convert it +to the C language representation use ``MPI_Comm_f2c()``. + +If LAMMPS was compiled with MPI_STUBS, this function returns -1. + +.. versionadded:: 18Sep2020 + +*See also* + :cpp:func:`lammps_open_fortran` + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \return Fortran representation of the LAMMPS world communicator */ + +int lammps_get_mpi_comm(void *handle) +{ +#ifdef MPI_STUBS + return -1; +#else + LAMMPS *lmp = (LAMMPS *) handle; + MPI_Fint f_comm = MPI_Comm_c2f(lmp->world); + return f_comm; +#endif +} + +/* ---------------------------------------------------------------------- */ + /** Query LAMMPS about global settings. * \verbatim embed:rst @@ -1023,6 +952,83 @@ int lammps_extract_setting(void *handle, const char *keyword) /* ---------------------------------------------------------------------- */ +/** Get data type of internal global LAMMPS variables or arrays. + * +\verbatim embed:rst + +This function returns an integer that encodes the data type of the global +property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid +values. Callers of :cpp:func:`lammps_extract_global` can use this information +to then decide how to cast the (void*) pointer and access the data. + +.. versionadded:: 18Sep2020 + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param name string with the name of the extracted property + * \return integer constant encoding the data type of the property + * or -1 if not found. */ + +int lammps_extract_global_datatype(void *, const char *name) +{ + if (strcmp(name,"dt") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"ntimestep") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"atime") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"atimestep") == 0) return LAMMPS_BIGINT; + + if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxxlo") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxxhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxylo") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxyhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxzlo") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxzhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"periodicity") == 0) return LAMMPS_INT; + if (strcmp(name,"triclinic") == 0) return LAMMPS_INT; + if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; + + if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"nangles") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"ndihedrals") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"nimpropers") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"nlocal") == 0) return LAMMPS_INT; + if (strcmp(name,"nghost") == 0) return LAMMPS_INT; + if (strcmp(name,"nmax") == 0) return LAMMPS_INT; + if (strcmp(name,"ntypes") == 0) return LAMMPS_INT; + + if (strcmp(name,"q_flag") == 0) return LAMMPS_INT; + + if (strcmp(name,"units") == 0) return LAMMPS_STRING; + if (strcmp(name,"boltz") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"hplanck") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"mvv2e") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"ftm2v") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"mv2d") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"nktv2p") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"qqr2e") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"qe2f") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"vxmu2f") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"xxt2kmu") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"dielectric") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"qqrd2e") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"e_mass") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"hhmrr2e") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"mvh2r") == 0) return LAMMPS_DOUBLE; + + if (strcmp(name,"angstrom") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"femtosecond") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"qelectron") == 0) return LAMMPS_DOUBLE; + + return -1; +} + +/* ---------------------------------------------------------------------- */ + /** Get pointer to internal global LAMMPS variables or arrays. * \verbatim embed:rst @@ -1379,6 +1385,33 @@ void *lammps_extract_global(void *handle, const char *name) /* ---------------------------------------------------------------------- */ +/** Get data type of a LAMMPS per-atom property + * +\verbatim embed:rst + +This function returns an integer that encodes the data type of the per-atom +property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid +values. Callers of :cpp:func:`lammps_extract_atom` can use this information +to then decide how to cast the (void*) pointer and access the data. + +.. versionadded:: 18Sep2020 + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param name string with the name of the extracted property + * \return integer constant encoding the data type of the property + * or -1 if not found. + * */ + +int lammps_extract_atom_datatype(void *handle, const char *name) +{ + LAMMPS *lmp = (LAMMPS *) handle; + return lmp->atom->extract_datatype(name); +} + +/* ---------------------------------------------------------------------- */ + /** Get pointer to a LAMMPS per-atom property. * \verbatim embed:rst @@ -1411,255 +1444,6 @@ void *lammps_extract_atom(void *handle, const char *name) return lmp->atom->extract(name); } -/* ---------------------------------------------------------------------- */ - -/** Get data type of internal global LAMMPS variables or arrays. - * -\verbatim embed:rst - -This function returns an integer that encodes the data type of the global -property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid -values. Callers of :cpp:func:`lammps_extract_global` can use this information -to then decide how to cast the (void*) pointer and access the data. - -.. versionadded:: 18Sep2020 - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \param name string with the name of the extracted property - * \return integer constant encoding the data type of the property - * or -1 if not found. */ - -int lammps_extract_global_datatype(void *, const char *name) -{ - if (strcmp(name,"dt") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"ntimestep") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"atime") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"atimestep") == 0) return LAMMPS_BIGINT; - - if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxxlo") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxxhi") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxylo") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxyhi") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxzlo") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxzhi") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"periodicity") == 0) return LAMMPS_INT; - if (strcmp(name,"triclinic") == 0) return LAMMPS_INT; - if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; - - if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"nangles") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"ndihedrals") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"nimpropers") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"nlocal") == 0) return LAMMPS_INT; - if (strcmp(name,"nghost") == 0) return LAMMPS_INT; - if (strcmp(name,"nmax") == 0) return LAMMPS_INT; - if (strcmp(name,"ntypes") == 0) return LAMMPS_INT; - - if (strcmp(name,"q_flag") == 0) return LAMMPS_INT; - - if (strcmp(name,"units") == 0) return LAMMPS_STRING; - if (strcmp(name,"boltz") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"hplanck") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"mvv2e") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"ftm2v") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"mv2d") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"nktv2p") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"qqr2e") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"qe2f") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"vxmu2f") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"xxt2kmu") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"dielectric") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"qqrd2e") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"e_mass") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"hhmrr2e") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"mvh2r") == 0) return LAMMPS_DOUBLE; - - if (strcmp(name,"angstrom") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"femtosecond") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"qelectron") == 0) return LAMMPS_DOUBLE; - - return -1; -} - -/* ---------------------------------------------------------------------- */ - -/** Get data type of a LAMMPS per-atom property - * -\verbatim embed:rst - -This function returns an integer that encodes the data type of the per-atom -property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid -values. Callers of :cpp:func:`lammps_extract_atom` can use this information -to then decide how to cast the (void*) pointer and access the data. - -.. versionadded:: 18Sep2020 - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \param name string with the name of the extracted property - * \return integer constant encoding the data type of the property - * or -1 if not found. - * */ - -int lammps_extract_atom_datatype(void *handle, const char *name) -{ - LAMMPS *lmp = (LAMMPS *) handle; - return lmp->atom->extract_datatype(name); -} - -/* ---------------------------------------------------------------------- */ - -/** Create N atoms from list of coordinates - * -\verbatim embed:rst - -The prototype for this function when compiling with ``-DLAMMPS_BIGBIG`` -is: - -.. code-block:: c - - int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, double *x, double *v, int64_t *image, int bexpand); - -This function creates additional atoms from a given list of coordinates -and a list of atom types. Additionally the atom-IDs, velocities, and -image flags may be provided. If atom-IDs are not provided, they will be -automatically created as a sequence following the largest existing -atom-ID. - -This function is useful to add atoms to a simulation or - in tandem with -:cpp:func:`lammps_reset_box` - to restore a previously extracted and -saved state of a simulation. Additional properties for the new atoms -can then be assigned via the :cpp:func:`lammps_scatter_atoms` -:cpp:func:`lammps_extract_atom` functions. - -For non-periodic boundaries, atoms will **not** be created that have -coordinates outside the box unless it is a shrink-wrap boundary and the -shrinkexceed flag has been set to a non-zero value. For periodic -boundaries atoms will be wrapped back into the simulation cell and its -image flags adjusted accordingly, unless explicit image flags are -provided. - -The function returns the number of atoms created or -1 on failure, e.g. -when called before as box has been created. - -Coordinates and velocities have to be given in a 1d-array in the order -X(1),Y(1),Z(1),X(2),Y(2),Z(2),...,X(N),Y(N),Z(N). - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \param n number of atoms, N, to be added to the system - * \param id pointer to N atom IDs; ``NULL`` will generate IDs - * \param type pointer to N atom types (required) - * \param x pointer to 3N doubles with x-,y-,z- positions - of the new atoms (required) - * \param v pointer to 3N doubles with x-,y-,z- velocities - of the new atoms (set to 0.0 if ``NULL``) - * \param image pointer to N imageint sets of image flags, or ``NULL`` - * \param bexpand if 1, atoms outside of shrink-wrap boundaries will - still be created and not dropped and the box extended - * \return number of atoms created on success; - -1 on failure (no box, no atom IDs, etc.) */ - -int lammps_create_atoms(void *handle, int n, tagint *id, int *type, - double *x, double *v, imageint *image, - int bexpand) -{ - LAMMPS *lmp = (LAMMPS *) handle; - bigint natoms_prev = lmp->atom->natoms; - - BEGIN_CAPTURE - { - // error if box does not exist or tags not defined - - int flag = 0; - std::string msg("Failure in lammps_create_atoms: "); - if (lmp->domain->box_exist == 0) { - flag = 1; - msg += "trying to create atoms before before simulation box is defined"; - } - if (lmp->atom->tag_enable == 0) { - flag = 1; - msg += "must have atom IDs to use this function"; - } - - if (flag) { - if (lmp->comm->me == 0) lmp->error->warning(FLERR,msg.c_str()); - return -1; - } - - // loop over all N atoms on all MPI ranks - // if this proc would own it based on its coordinates, invoke create_atom() - // optionally set atom tags and velocities - - Atom *atom = lmp->atom; - Domain *domain = lmp->domain; - int nlocal = atom->nlocal; - - int nlocal_prev = nlocal; - double xdata[3]; - - for (int i = 0; i < n; i++) { - xdata[0] = x[3*i]; - xdata[1] = x[3*i+1]; - xdata[2] = x[3*i+2]; - imageint * img = image ? image + i : nullptr; - tagint tag = id ? id[i] : 0; - - // create atom only on MPI rank that would own it - - if (!domain->ownatom(tag, xdata, img, bexpand)) continue; - - atom->avec->create_atom(type[i],xdata); - if (id) atom->tag[nlocal] = id[i]; - else atom->tag[nlocal] = 0; - if (v) { - atom->v[nlocal][0] = v[3*i]; - atom->v[nlocal][1] = v[3*i+1]; - atom->v[nlocal][2] = v[3*i+2]; - } - if (image) atom->image[nlocal] = image[i]; - nlocal++; - } - - // if no tags are given explicitly, create new and unique tags - - if (id == nullptr) atom->tag_extend(); - - // reset box info, if extended when adding atoms. - - if (bexpand) domain->reset_box(); - - // need to reset atom->natoms inside LAMMPS - - bigint ncurrent = nlocal; - MPI_Allreduce(&ncurrent,&lmp->atom->natoms,1,MPI_LMP_BIGINT, - MPI_SUM,lmp->world); - - // init per-atom fix/compute/variable values for created atoms - - atom->data_fix_compute_variable(nlocal_prev,nlocal); - - // if global map exists, reset it - // invoke map_init() b/c atom count has grown - - if (lmp->atom->map_style != Atom::MAP_NONE) { - lmp->atom->map_init(); - lmp->atom->map_set(); - } - } - END_CAPTURE; - return (int) lmp->atom->natoms - natoms_prev; -} - // ---------------------------------------------------------------------- // Library functions to access data from computes, fixes, variables in LAMMPS // ---------------------------------------------------------------------- @@ -2133,725 +1917,6 @@ int lammps_set_variable(void *handle, char *name, char *str) // Library functions for scatter/gather operations of data // ---------------------------------------------------------------------- -/* ---------------------------------------------------------------------- - gather the named atom-based entity for all atoms - return it in user-allocated data - data will be ordered by atom ID - requirement for consecutive atom IDs (1 to N) - see gather_atoms_concat() to return data for all atoms, unordered - see gather_atoms_subset() to return data for only a subset of atoms - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" if want single image flag unpacked into xyz - return atom-based values in 1d data, ordered by count, then by atom ID - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be pre-allocated by caller to correct length - correct length = count*Natoms, as queried by get_natoms() - method: - alloc and zero count*Natom length vector - loop over Nlocal to fill vector with my values - Allreduce to sum vector into data across all procs -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_gather_atoms(void *handle, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather_atoms() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_gather_atoms(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,j,offset; - - // error if tags are not defined or not consecutive - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) - flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_gather_atoms"); - return; - } - - int natoms = static_cast (lmp->atom->natoms); - - void *vptr = lmp->atom->extract(name); - if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); - return; - } - - // copy = Natom length vector of per-atom values - // use atom ID to insert each atom's values into copy - // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgunpack) vector = (int *) vptr; - else array = (int **) vptr; - - int *copy; - lmp->memory->create(copy,count*natoms,"lib/gather:copy"); - for (i = 0; i < count*natoms; i++) copy[i] = 0; - - tagint *tag = lmp->atom->tag; - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - for (i = 0; i < nlocal; i++) - copy[tag[i]-1] = vector[i]; - - } else if (imgunpack) { - for (i = 0; i < nlocal; i++) { - offset = count*(tag[i]-1); - const int image = vector[i]; - copy[offset++] = (image & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; - } - - } else { - for (i = 0; i < nlocal; i++) { - offset = count*(tag[i]-1); - for (j = 0; j < count; j++) - copy[offset++] = array[i][j]; - } - } - - MPI_Allreduce(copy,data,count*natoms,MPI_INT,MPI_SUM,lmp->world); - lmp->memory->destroy(copy); - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - - double *copy; - lmp->memory->create(copy,count*natoms,"lib/gather:copy"); - for (i = 0; i < count*natoms; i++) copy[i] = 0.0; - - tagint *tag = lmp->atom->tag; - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - for (i = 0; i < nlocal; i++) - copy[tag[i]-1] = vector[i]; - - } else { - for (i = 0; i < nlocal; i++) { - offset = count*(tag[i]-1); - for (j = 0; j < count; j++) - copy[offset++] = array[i][j]; - } - } - - MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); - lmp->memory->destroy(copy); - } - } - END_CAPTURE -} -#endif - -/* ---------------------------------------------------------------------- - gather the named atom-based entity for all atoms - return it in user-allocated data - data will be a concatenation of chunks of each proc's atoms, - in whatever order the atoms are on each proc - no requirement for consecutive atom IDs (1 to N) - can do a gather_atoms_concat for "id" if need to know atom IDs - see gather_atoms() to return data ordered by consecutive atom IDs - see gather_atoms_subset() to return data for only a subset of atoms - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" if want single image flag unpacked into xyz - return atom-based values in 1d data, ordered by count, then by atom - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be pre-allocated by caller to correct length - correct length = count*Natoms, as queried by get_natoms() - method: - Allgather Nlocal atoms from each proc into data -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_gather_atoms_concat(void *handle, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_gather_atoms_concat(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,offset; - - // error if tags are not defined - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0) flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_gather_atoms"); - return; - } - - int natoms = static_cast (lmp->atom->natoms); - - void *vptr = lmp->atom->extract(name); - if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); - return; - } - - // perform MPI_Allgatherv on each proc's chunk of Nlocal atoms - - int nprocs = lmp->comm->nprocs; - - int *recvcounts,*displs; - lmp->memory->create(recvcounts,nprocs,"lib/gather:recvcounts"); - lmp->memory->create(displs,nprocs,"lib/gather:displs"); - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgunpack) vector = (int *) vptr; - else array = (int **) vptr; - - int *copy; - lmp->memory->create(copy,count*natoms,"lib/gather:copy"); - for (i = 0; i < count*natoms; i++) copy[i] = 0; - - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - MPI_Allgather(&nlocal,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(vector,nlocal,MPI_INT,data,recvcounts,displs, - MPI_INT,lmp->world); - - } else if (imgunpack) { - int *copy; - lmp->memory->create(copy,count*nlocal,"lib/gather:copy"); - offset = 0; - for (i = 0; i < nlocal; i++) { - const int image = vector[i]; - copy[offset++] = (image & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; - } - int n = count*nlocal; - MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(copy,count*nlocal,MPI_INT, - data,recvcounts,displs,MPI_INT,lmp->world); - lmp->memory->destroy(copy); - - } else { - int n = count*nlocal; - MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(&array[0][0],count*nlocal,MPI_INT, - data,recvcounts,displs,MPI_INT,lmp->world); - } - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - MPI_Allgather(&nlocal,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(vector,nlocal,MPI_DOUBLE,data,recvcounts,displs, - MPI_DOUBLE,lmp->world); - - } else { - int n = count*nlocal; - MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(&array[0][0],count*nlocal,MPI_DOUBLE, - data,recvcounts,displs,MPI_DOUBLE,lmp->world); - } - } - - lmp->memory->destroy(recvcounts); - lmp->memory->destroy(displs); - } - END_CAPTURE -} -#endif - -/* ---------------------------------------------------------------------- - gather the named atom-based entity for a subset of atoms - return it in user-allocated data - data will be ordered by requested atom IDs - no requirement for consecutive atom IDs (1 to N) - see gather_atoms() to return data for all atoms, ordered by consecutive IDs - see gather_atoms_concat() to return data for all atoms, unordered - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" if want single image flag unpacked into xyz - ndata = # of atoms to return data for (could be all atoms) - ids = list of Ndata atom IDs to return data for - return atom-based values in 1d data, ordered by count, then by atom - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be pre-allocated by caller to correct length - correct length = count*Ndata - method: - alloc and zero count*Ndata length vector - loop over Ndata to fill vector with my values - Allreduce to sum vector into data across all procs -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_gather_atoms_subset(void *handle, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_gather_atoms_subset(void *handle, char *name, - int type, int count, - int ndata, int *ids, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,j,m,offset; - tagint id; - - // error if tags are not defined - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0) flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_gather_atoms_subset"); - return; - } - - void *vptr = lmp->atom->extract(name); - if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms_subset: " - "unknown property name"); - return; - } - - // copy = Ndata length vector of per-atom values - // use atom ID to insert each atom's values into copy - // MPI_Allreduce with MPI_SUM to merge into data - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgunpack) vector = (int *) vptr; - else array = (int **) vptr; - - int *copy; - lmp->memory->create(copy,count*ndata,"lib/gather:copy"); - for (i = 0; i < count*ndata; i++) copy[i] = 0; - - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) - copy[i] = vector[m]; - } - - } else if (imgunpack) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { - offset = count*i; - const int image = vector[m]; - copy[offset++] = (image & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; - } - } - - } else { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { - offset = count*i; - for (j = 0; j < count; j++) - copy[offset++] = array[m][j]; - } - } - } - - MPI_Allreduce(copy,data,count*ndata,MPI_INT,MPI_SUM,lmp->world); - lmp->memory->destroy(copy); - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - - double *copy; - lmp->memory->create(copy,count*ndata,"lib/gather:copy"); - for (i = 0; i < count*ndata; i++) copy[i] = 0.0; - - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) - copy[i] = vector[m]; - } - - } else { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { - offset = count*i; - for (j = 0; j < count; j++) - copy[offset++] = array[m][j]; - } - } - } - - MPI_Allreduce(copy,data,count*ndata,MPI_DOUBLE,MPI_SUM,lmp->world); - lmp->memory->destroy(copy); - } - } - END_CAPTURE -} -#endif - -/* ---------------------------------------------------------------------- - scatter the named atom-based entity in data to all atoms - data is ordered by atom ID - requirement for consecutive atom IDs (1 to N) - see scatter_atoms_subset() to scatter data for some (or all) atoms, unordered - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" for xyz to be packed into single image flag - data = atom-based values in 1d data, ordered by count, then by atom ID - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be correct length = count*Natoms, as queried by get_natoms() - method: - loop over Natoms, if I own atom ID, set its values from data -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_atoms(void *handle, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_scatter_atoms() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_scatter_atoms(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,j,m,offset; - - // error if tags are not defined or not consecutive or no atom map - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) - flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms"); - return; - } - - int natoms = static_cast (lmp->atom->natoms); - - void *vptr = lmp->atom->extract(name); - if(vptr == nullptr) { - lmp->error->warning(FLERR, - "lammps_scatter_atoms: unknown property name"); - return; - } - - // copy = Natom length vector of per-atom values - // use atom ID to insert each atom's values into copy - // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgpack) vector = (int *) vptr; - else array = (int **) vptr; - int *dptr = (int *) data; - - if (count == 1) { - for (i = 0; i < natoms; i++) - if ((m = lmp->atom->map(i+1)) >= 0) - vector[m] = dptr[i]; - - } else if (imgpack) { - for (i = 0; i < natoms; i++) - if ((m = lmp->atom->map(i+1)) >= 0) { - offset = count*i; - int image = dptr[offset++] + IMGMAX; - image += (dptr[offset++] + IMGMAX) << IMGBITS; - image += (dptr[offset++] + IMGMAX) << IMG2BITS; - vector[m] = image; - } - - } else { - for (i = 0; i < natoms; i++) - if ((m = lmp->atom->map(i+1)) >= 0) { - offset = count*i; - for (j = 0; j < count; j++) - array[m][j] = dptr[offset++]; - } - } - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - double *dptr = (double *) data; - - if (count == 1) { - for (i = 0; i < natoms; i++) - if ((m = lmp->atom->map(i+1)) >= 0) - vector[m] = dptr[i]; - - } else { - for (i = 0; i < natoms; i++) { - if ((m = lmp->atom->map(i+1)) >= 0) { - offset = count*i; - for (j = 0; j < count; j++) - array[m][j] = dptr[offset++]; - } - } - } - } - } - END_CAPTURE -} -#endif - -/* ---------------------------------------------------------------------- - scatter the named atom-based entity in data to a subset of atoms - data is ordered by provided atom IDs - no requirement for consecutive atom IDs (1 to N) - see scatter_atoms() to scatter data for all atoms, ordered by consecutive IDs - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" for xyz to be packed into single image flag - ndata = # of atoms in ids and data (could be all atoms) - ids = list of Ndata atom IDs to scatter data to - data = atom-based values in 1d data, ordered by count, then by atom ID - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be correct length = count*Ndata - method: - loop over Ndata, if I own atom ID, set its values from data -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_atoms_subset(void *handle, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_scatter_atoms_subset(void *handle, char *name, - int type, int count, - int ndata, int *ids, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,j,m,offset; - tagint id; - - // error if tags are not defined or no atom map - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0) flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms_subset"); - return; - } - - void *vptr = lmp->atom->extract(name); - if(vptr == nullptr) { - lmp->error->warning(FLERR, - "lammps_scatter_atoms_subset: unknown property name"); - return; - } - - // copy = Natom length vector of per-atom values - // use atom ID to insert each atom's values into copy - // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgpack) vector = (int *) vptr; - else array = (int **) vptr; - int *dptr = (int *) data; - - if (count == 1) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) - vector[m] = dptr[i]; - } - - } else if (imgpack) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) { - offset = count*i; - int image = dptr[offset++] + IMGMAX; - image += (dptr[offset++] + IMGMAX) << IMGBITS; - image += (dptr[offset++] + IMGMAX) << IMG2BITS; - vector[m] = image; - } - } - - } else { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) { - offset = count*i; - for (j = 0; j < count; j++) - array[m][j] = dptr[offset++]; - } - } - } - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - double *dptr = (double *) data; - - if (count == 1) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) - vector[m] = dptr[i]; - } - - } else { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) { - offset = count*i; - for (j = 0; j < count; j++) - array[m][j] = dptr[offset++]; - } - } - } - } - } - END_CAPTURE -} -#endif - - /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) gather the named atom-based entity for all atoms @@ -3976,90 +3041,1217 @@ void lammps_scatter_subset(void *ptr, char *name, } #endif - /* ---------------------------------------------------------------------- - find fix external with given ID and set the callback function - and caller pointer + gather the named atom-based entity for all atoms + return it in user-allocated data + data will be ordered by atom ID + requirement for consecutive atom IDs (1 to N) + see gather_atoms_concat() to return data for all atoms, unordered + see gather_atoms_subset() to return data for only a subset of atoms + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" if want single image flag unpacked into xyz + return atom-based values in 1d data, ordered by count, then by atom ID + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be pre-allocated by caller to correct length + correct length = count*Natoms, as queried by get_natoms() + method: + alloc and zero count*Natom length vector + loop over Nlocal to fill vector with my values + Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr callback_ptr, void * caller) +#if defined(LAMMPS_BIGBIG) +void lammps_gather_atoms(void *handle, char * /*name */, + int /*type*/, int /*count*/, void * /*data*/) { LAMMPS *lmp = (LAMMPS *) handle; - FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr; BEGIN_CAPTURE { - int ifix = lmp->modify->find_fix(id); - if (ifix < 0) { - char str[128]; - snprintf(str, 128, "Can not find fix with ID '%s'!", id); - lmp->error->all(FLERR,str); - } - - Fix *fix = lmp->modify->fix[ifix]; - - if (strcmp("external",fix->style) != 0){ - char str[128]; - snprintf(str, 128, "Fix '%s' is not of style external!", id); - lmp->error->all(FLERR,str); - } - - FixExternal * fext = (FixExternal*) fix; - fext->set_callback(callback, caller); + lmp->error->all(FLERR,"Library function lammps_gather_atoms() " + "is not compatible with -DLAMMPS_BIGBIG"); } END_CAPTURE } - -/* set global energy contribution from fix external */ -void lammps_fix_external_set_energy_global(void *handle, char *id, - double energy) +#else +void lammps_gather_atoms(void *handle, char *name, + int type, int count, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { - int ifix = lmp->modify->find_fix(id); - if (ifix < 0) - lmp->error->all(FLERR,fmt::format("Can not find fix with ID '{}'!", id)); + int i,j,offset; - Fix *fix = lmp->modify->fix[ifix]; + // error if tags are not defined or not consecutive + // NOTE: test that name = image or ids is not a 64-bit int in code? - if (strcmp("external",fix->style) != 0) - lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style external!", id)); + int flag = 0; + if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) + flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_gather_atoms"); + return; + } - FixExternal * fext = (FixExternal*) fix; - fext->set_energy_global(energy); + int natoms = static_cast (lmp->atom->natoms); + + void *vptr = lmp->atom->extract(name); + if (vptr == nullptr) { + lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); + return; + } + + // copy = Natom length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID + + if (type == 0) { + int *vector = nullptr; + int **array = nullptr; + const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgunpack) vector = (int *) vptr; + else array = (int **) vptr; + + int *copy; + lmp->memory->create(copy,count*natoms,"lib/gather:copy"); + for (i = 0; i < count*natoms; i++) copy[i] = 0; + + tagint *tag = lmp->atom->tag; + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < nlocal; i++) + copy[tag[i]-1] = vector[i]; + + } else if (imgunpack) { + for (i = 0; i < nlocal; i++) { + offset = count*(tag[i]-1); + const int image = vector[i]; + copy[offset++] = (image & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; + } + + } else { + for (i = 0; i < nlocal; i++) { + offset = count*(tag[i]-1); + for (j = 0; j < count; j++) + copy[offset++] = array[i][j]; + } + } + + MPI_Allreduce(copy,data,count*natoms,MPI_INT,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + + } else { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + + double *copy; + lmp->memory->create(copy,count*natoms,"lib/gather:copy"); + for (i = 0; i < count*natoms; i++) copy[i] = 0.0; + + tagint *tag = lmp->atom->tag; + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < nlocal; i++) + copy[tag[i]-1] = vector[i]; + + } else { + for (i = 0; i < nlocal; i++) { + offset = count*(tag[i]-1); + for (j = 0; j < count; j++) + copy[offset++] = array[i][j]; + } + } + + MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + } } END_CAPTURE } +#endif -/* set global virial contribution from fix external */ -void lammps_fix_external_set_virial_global(void *handle, char *id, - double *virial) +/* ---------------------------------------------------------------------- + gather the named atom-based entity for all atoms + return it in user-allocated data + data will be a concatenation of chunks of each proc's atoms, + in whatever order the atoms are on each proc + no requirement for consecutive atom IDs (1 to N) + can do a gather_atoms_concat for "id" if need to know atom IDs + see gather_atoms() to return data ordered by consecutive atom IDs + see gather_atoms_subset() to return data for only a subset of atoms + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" if want single image flag unpacked into xyz + return atom-based values in 1d data, ordered by count, then by atom + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be pre-allocated by caller to correct length + correct length = count*Natoms, as queried by get_natoms() + method: + Allgather Nlocal atoms from each proc into data +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_gather_atoms_concat(void *handle, char * /*name */, + int /*type*/, int /*count*/, void * /*data*/) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { - int ifix = lmp->modify->find_fix(id); - if (ifix < 0) - lmp->error->all(FLERR,fmt::format("Can not find fix with ID '{}'!", id)); - - Fix *fix = lmp->modify->fix[ifix]; - - if (strcmp("external",fix->style) != 0) - lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style external!", id)); - - FixExternal * fext = (FixExternal*) fix; - fext->set_virial_global(virial); + lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() " + "is not compatible with -DLAMMPS_BIGBIG"); } END_CAPTURE } +#else +void lammps_gather_atoms_concat(void *handle, char *name, + int type, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int i,offset; + + // error if tags are not defined + // NOTE: test that name = image or ids is not a 64-bit int in code? + + int flag = 0; + if (lmp->atom->tag_enable == 0) flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_gather_atoms"); + return; + } + + int natoms = static_cast (lmp->atom->natoms); + + void *vptr = lmp->atom->extract(name); + if (vptr == nullptr) { + lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); + return; + } + + // perform MPI_Allgatherv on each proc's chunk of Nlocal atoms + + int nprocs = lmp->comm->nprocs; + + int *recvcounts,*displs; + lmp->memory->create(recvcounts,nprocs,"lib/gather:recvcounts"); + lmp->memory->create(displs,nprocs,"lib/gather:displs"); + + if (type == 0) { + int *vector = nullptr; + int **array = nullptr; + const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgunpack) vector = (int *) vptr; + else array = (int **) vptr; + + int *copy; + lmp->memory->create(copy,count*natoms,"lib/gather:copy"); + for (i = 0; i < count*natoms; i++) copy[i] = 0; + + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + MPI_Allgather(&nlocal,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(vector,nlocal,MPI_INT,data,recvcounts,displs, + MPI_INT,lmp->world); + + } else if (imgunpack) { + int *copy; + lmp->memory->create(copy,count*nlocal,"lib/gather:copy"); + offset = 0; + for (i = 0; i < nlocal; i++) { + const int image = vector[i]; + copy[offset++] = (image & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; + } + int n = count*nlocal; + MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(copy,count*nlocal,MPI_INT, + data,recvcounts,displs,MPI_INT,lmp->world); + lmp->memory->destroy(copy); + + } else { + int n = count*nlocal; + MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(&array[0][0],count*nlocal,MPI_INT, + data,recvcounts,displs,MPI_INT,lmp->world); + } + + } else { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + MPI_Allgather(&nlocal,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(vector,nlocal,MPI_DOUBLE,data,recvcounts,displs, + MPI_DOUBLE,lmp->world); + + } else { + int n = count*nlocal; + MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(&array[0][0],count*nlocal,MPI_DOUBLE, + data,recvcounts,displs,MPI_DOUBLE,lmp->world); + } + } + + lmp->memory->destroy(recvcounts); + lmp->memory->destroy(displs); + } + END_CAPTURE +} +#endif + +/* ---------------------------------------------------------------------- + gather the named atom-based entity for a subset of atoms + return it in user-allocated data + data will be ordered by requested atom IDs + no requirement for consecutive atom IDs (1 to N) + see gather_atoms() to return data for all atoms, ordered by consecutive IDs + see gather_atoms_concat() to return data for all atoms, unordered + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" if want single image flag unpacked into xyz + ndata = # of atoms to return data for (could be all atoms) + ids = list of Ndata atom IDs to return data for + return atom-based values in 1d data, ordered by count, then by atom + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be pre-allocated by caller to correct length + correct length = count*Ndata + method: + alloc and zero count*Ndata length vector + loop over Ndata to fill vector with my values + Allreduce to sum vector into data across all procs +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_gather_atoms_subset(void *handle, char * /*name */, + int /*type*/, int /*count*/, + int /*ndata*/, int * /*ids*/, void * /*data*/) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); + } + END_CAPTURE +} +#else +void lammps_gather_atoms_subset(void *handle, char *name, + int type, int count, + int ndata, int *ids, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int i,j,m,offset; + tagint id; + + // error if tags are not defined + // NOTE: test that name = image or ids is not a 64-bit int in code? + + int flag = 0; + if (lmp->atom->tag_enable == 0) flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_gather_atoms_subset"); + return; + } + + void *vptr = lmp->atom->extract(name); + if (vptr == nullptr) { + lmp->error->warning(FLERR,"lammps_gather_atoms_subset: " + "unknown property name"); + return; + } + + // copy = Ndata length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data + + if (type == 0) { + int *vector = nullptr; + int **array = nullptr; + const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgunpack) vector = (int *) vptr; + else array = (int **) vptr; + + int *copy; + lmp->memory->create(copy,count*ndata,"lib/gather:copy"); + for (i = 0; i < count*ndata; i++) copy[i] = 0; + + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) + copy[i] = vector[m]; + } + + } else if (imgunpack) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { + offset = count*i; + const int image = vector[m]; + copy[offset++] = (image & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; + } + } + + } else { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { + offset = count*i; + for (j = 0; j < count; j++) + copy[offset++] = array[m][j]; + } + } + } + + MPI_Allreduce(copy,data,count*ndata,MPI_INT,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + + } else { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + + double *copy; + lmp->memory->create(copy,count*ndata,"lib/gather:copy"); + for (i = 0; i < count*ndata; i++) copy[i] = 0.0; + + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) + copy[i] = vector[m]; + } + + } else { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { + offset = count*i; + for (j = 0; j < count; j++) + copy[offset++] = array[m][j]; + } + } + } + + MPI_Allreduce(copy,data,count*ndata,MPI_DOUBLE,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + } + } + END_CAPTURE +} +#endif + +/* ---------------------------------------------------------------------- + scatter the named atom-based entity in data to all atoms + data is ordered by atom ID + requirement for consecutive atom IDs (1 to N) + see scatter_atoms_subset() to scatter data for some (or all) atoms, unordered + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" for xyz to be packed into single image flag + data = atom-based values in 1d data, ordered by count, then by atom ID + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be correct length = count*Natoms, as queried by get_natoms() + method: + loop over Natoms, if I own atom ID, set its values from data +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_scatter_atoms(void *handle, char * /*name */, + int /*type*/, int /*count*/, void * /*data*/) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + lmp->error->all(FLERR,"Library function lammps_scatter_atoms() " + "is not compatible with -DLAMMPS_BIGBIG"); + } + END_CAPTURE +} +#else +void lammps_scatter_atoms(void *handle, char *name, + int type, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int i,j,m,offset; + + // error if tags are not defined or not consecutive or no atom map + // NOTE: test that name = image or ids is not a 64-bit int in code? + + int flag = 0; + if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) + flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms"); + return; + } + + int natoms = static_cast (lmp->atom->natoms); + + void *vptr = lmp->atom->extract(name); + if(vptr == nullptr) { + lmp->error->warning(FLERR, + "lammps_scatter_atoms: unknown property name"); + return; + } + + // copy = Natom length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID + + if (type == 0) { + int *vector = nullptr; + int **array = nullptr; + const int imgpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgpack) vector = (int *) vptr; + else array = (int **) vptr; + int *dptr = (int *) data; + + if (count == 1) { + for (i = 0; i < natoms; i++) + if ((m = lmp->atom->map(i+1)) >= 0) + vector[m] = dptr[i]; + + } else if (imgpack) { + for (i = 0; i < natoms; i++) + if ((m = lmp->atom->map(i+1)) >= 0) { + offset = count*i; + int image = dptr[offset++] + IMGMAX; + image += (dptr[offset++] + IMGMAX) << IMGBITS; + image += (dptr[offset++] + IMGMAX) << IMG2BITS; + vector[m] = image; + } + + } else { + for (i = 0; i < natoms; i++) + if ((m = lmp->atom->map(i+1)) >= 0) { + offset = count*i; + for (j = 0; j < count; j++) + array[m][j] = dptr[offset++]; + } + } + + } else { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + double *dptr = (double *) data; + + if (count == 1) { + for (i = 0; i < natoms; i++) + if ((m = lmp->atom->map(i+1)) >= 0) + vector[m] = dptr[i]; + + } else { + for (i = 0; i < natoms; i++) { + if ((m = lmp->atom->map(i+1)) >= 0) { + offset = count*i; + for (j = 0; j < count; j++) + array[m][j] = dptr[offset++]; + } + } + } + } + } + END_CAPTURE +} +#endif + +/* ---------------------------------------------------------------------- + scatter the named atom-based entity in data to a subset of atoms + data is ordered by provided atom IDs + no requirement for consecutive atom IDs (1 to N) + see scatter_atoms() to scatter data for all atoms, ordered by consecutive IDs + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" for xyz to be packed into single image flag + ndata = # of atoms in ids and data (could be all atoms) + ids = list of Ndata atom IDs to scatter data to + data = atom-based values in 1d data, ordered by count, then by atom ID + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be correct length = count*Ndata + method: + loop over Ndata, if I own atom ID, set its values from data +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_scatter_atoms_subset(void *handle, char * /*name */, + int /*type*/, int /*count*/, + int /*ndata*/, int * /*ids*/, void * /*data*/) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); + } + END_CAPTURE +} +#else +void lammps_scatter_atoms_subset(void *handle, char *name, + int type, int count, + int ndata, int *ids, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int i,j,m,offset; + tagint id; + + // error if tags are not defined or no atom map + // NOTE: test that name = image or ids is not a 64-bit int in code? + + int flag = 0; + if (lmp->atom->tag_enable == 0) flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms_subset"); + return; + } + + void *vptr = lmp->atom->extract(name); + if(vptr == nullptr) { + lmp->error->warning(FLERR, + "lammps_scatter_atoms_subset: unknown property name"); + return; + } + + // copy = Natom length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID + + if (type == 0) { + int *vector = nullptr; + int **array = nullptr; + const int imgpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgpack) vector = (int *) vptr; + else array = (int **) vptr; + int *dptr = (int *) data; + + if (count == 1) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) + vector[m] = dptr[i]; + } + + } else if (imgpack) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) { + offset = count*i; + int image = dptr[offset++] + IMGMAX; + image += (dptr[offset++] + IMGMAX) << IMGBITS; + image += (dptr[offset++] + IMGMAX) << IMG2BITS; + vector[m] = image; + } + } + + } else { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) { + offset = count*i; + for (j = 0; j < count; j++) + array[m][j] = dptr[offset++]; + } + } + } + + } else { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + double *dptr = (double *) data; + + if (count == 1) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) + vector[m] = dptr[i]; + } + + } else { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) { + offset = count*i; + for (j = 0; j < count; j++) + array[m][j] = dptr[offset++]; + } + } + } + } + } + END_CAPTURE +} +#endif + +/* ---------------------------------------------------------------------- */ + +/** Create N atoms from list of coordinates + * +\verbatim embed:rst + +The prototype for this function when compiling with ``-DLAMMPS_BIGBIG`` +is: + +.. code-block:: c + + int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, double *x, double *v, int64_t *image, int bexpand); + +This function creates additional atoms from a given list of coordinates +and a list of atom types. Additionally the atom-IDs, velocities, and +image flags may be provided. If atom-IDs are not provided, they will be +automatically created as a sequence following the largest existing +atom-ID. + +This function is useful to add atoms to a simulation or - in tandem with +:cpp:func:`lammps_reset_box` - to restore a previously extracted and +saved state of a simulation. Additional properties for the new atoms +can then be assigned via the :cpp:func:`lammps_scatter_atoms` +:cpp:func:`lammps_extract_atom` functions. + +For non-periodic boundaries, atoms will **not** be created that have +coordinates outside the box unless it is a shrink-wrap boundary and the +shrinkexceed flag has been set to a non-zero value. For periodic +boundaries atoms will be wrapped back into the simulation cell and its +image flags adjusted accordingly, unless explicit image flags are +provided. + +The function returns the number of atoms created or -1 on failure, e.g. +when called before as box has been created. + +Coordinates and velocities have to be given in a 1d-array in the order +X(1),Y(1),Z(1),X(2),Y(2),Z(2),...,X(N),Y(N),Z(N). + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param n number of atoms, N, to be added to the system + * \param id pointer to N atom IDs; ``NULL`` will generate IDs + * \param type pointer to N atom types (required) + * \param x pointer to 3N doubles with x-,y-,z- positions + of the new atoms (required) + * \param v pointer to 3N doubles with x-,y-,z- velocities + of the new atoms (set to 0.0 if ``NULL``) + * \param image pointer to N imageint sets of image flags, or ``NULL`` + * \param bexpand if 1, atoms outside of shrink-wrap boundaries will + still be created and not dropped and the box extended + * \return number of atoms created on success; + -1 on failure (no box, no atom IDs, etc.) */ + +int lammps_create_atoms(void *handle, int n, tagint *id, int *type, + double *x, double *v, imageint *image, + int bexpand) +{ + LAMMPS *lmp = (LAMMPS *) handle; + bigint natoms_prev = lmp->atom->natoms; + + BEGIN_CAPTURE + { + // error if box does not exist or tags not defined + + int flag = 0; + std::string msg("Failure in lammps_create_atoms: "); + if (lmp->domain->box_exist == 0) { + flag = 1; + msg += "trying to create atoms before before simulation box is defined"; + } + if (lmp->atom->tag_enable == 0) { + flag = 1; + msg += "must have atom IDs to use this function"; + } + + if (flag) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR,msg.c_str()); + return -1; + } + + // loop over all N atoms on all MPI ranks + // if this proc would own it based on its coordinates, invoke create_atom() + // optionally set atom tags and velocities + + Atom *atom = lmp->atom; + Domain *domain = lmp->domain; + int nlocal = atom->nlocal; + + int nlocal_prev = nlocal; + double xdata[3]; + + for (int i = 0; i < n; i++) { + xdata[0] = x[3*i]; + xdata[1] = x[3*i+1]; + xdata[2] = x[3*i+2]; + imageint * img = image ? image + i : nullptr; + tagint tag = id ? id[i] : 0; + + // create atom only on MPI rank that would own it + + if (!domain->ownatom(tag, xdata, img, bexpand)) continue; + + atom->avec->create_atom(type[i],xdata); + if (id) atom->tag[nlocal] = id[i]; + else atom->tag[nlocal] = 0; + if (v) { + atom->v[nlocal][0] = v[3*i]; + atom->v[nlocal][1] = v[3*i+1]; + atom->v[nlocal][2] = v[3*i+2]; + } + if (image) atom->image[nlocal] = image[i]; + nlocal++; + } + + // if no tags are given explicitly, create new and unique tags + + if (id == nullptr) atom->tag_extend(); + + // reset box info, if extended when adding atoms. + + if (bexpand) domain->reset_box(); + + // need to reset atom->natoms inside LAMMPS + + bigint ncurrent = nlocal; + MPI_Allreduce(&ncurrent,&lmp->atom->natoms,1,MPI_LMP_BIGINT, + MPI_SUM,lmp->world); + + // init per-atom fix/compute/variable values for created atoms + + atom->data_fix_compute_variable(nlocal_prev,nlocal); + + // if global map exists, reset it + // invoke map_init() b/c atom count has grown + + if (lmp->atom->map_style != Atom::MAP_NONE) { + lmp->atom->map_init(); + lmp->atom->map_set(); + } + } + END_CAPTURE; + return (int) lmp->atom->natoms - natoms_prev; +} + +// ---------------------------------------------------------------------- +// Library functions for accessing neighbor lists +// ---------------------------------------------------------------------- + +/** Find neighbor list index of pair style neighbor list + * + * Try finding pair instance that matches style. If exact is set, the pair must + * match style exactly. If exact is 0, style must only be contained. If pair is + * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. + * + * Once the pair instance has been identified, multiple neighbor list requests + * may be found. Every neighbor list is uniquely identified by its request + * index. Thus, providing this request index ensures that the correct neighbor + * list index is returned. + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param style String used to search for pair style instance + * \param exact Flag to control whether style should match exactly or only + * must be contained in pair style name + * \param nsub match nsub-th hybrid sub-style + * \param request request index that specifies which neighbor list should be + * returned, in case there are multiple neighbor lists requests + * for the found pair style + * \return return neighbor list index if found, otherwise -1 + */ +int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub, int request) { + LAMMPS * lmp = (LAMMPS *) handle; + Pair* pair = lmp->force->pair_match(style, exact, nsub); + + if (pair != nullptr) { + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if (list->requestor_type != NeighList::PAIR || pair != list->requestor) continue; + + if (list->index == request) { + return i; + } + } + } + return -1; +} + +/* ---------------------------------------------------------------------- */ + +/** Find neighbor list index of fix neighbor list + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param id Identifier of fix instance + * \param request request index that specifies which request should be returned, + * in case there are multiple neighbor lists for this fix + * \return return neighbor list index if found, otherwise -1 + */ +int lammps_find_fix_neighlist(void* handle, char * id, int request) { + LAMMPS * lmp = (LAMMPS *) handle; + Fix* fix = nullptr; + const int nfix = lmp->modify->nfix; + + // find fix with name + for (int ifix = 0; ifix < nfix; ifix++) { + if (strcmp(lmp->modify->fix[ifix]->id, id) == 0) { + fix = lmp->modify->fix[ifix]; + break; + } + } + + if (fix != nullptr) { + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if (list->requestor_type != NeighList::FIX || fix != list->requestor) continue; + + if (list->index == request) { + return i; + } + } + } + return -1; +} + +/* ---------------------------------------------------------------------- */ + +/** Find neighbor list index of compute neighbor list + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param id Identifier of fix instance + * \param request request index that specifies which request should be returned, + * in case there are multiple neighbor lists for this fix + * \return return neighbor list index if found, otherwise -1 + */ +int lammps_find_compute_neighlist(void* handle, char * id, int request) { + LAMMPS * lmp = (LAMMPS *) handle; + Compute* compute = nullptr; + const int ncompute = lmp->modify->ncompute; + + // find compute with name + for (int icompute = 0; icompute < ncompute; icompute++) { + if (strcmp(lmp->modify->compute[icompute]->id, id) == 0) { + compute = lmp->modify->compute[icompute]; + break; + } + } + + if (compute != nullptr) { + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if (list->requestor_type != NeighList::COMPUTE || compute != list->requestor) continue; + + if (list->index == request) { + return i; + } + } + } + return -1; +} + +/* ---------------------------------------------------------------------- */ + +/** Return the number of entries in the neighbor list with given index + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param idx neighbor list index + * \return return number of entries in neighbor list, -1 if idx is + * not a valid index + */ +int lammps_neighlist_num_elements(void * handle, int idx) { + LAMMPS * lmp = (LAMMPS *) handle; + Neighbor * neighbor = lmp->neighbor; + + if(idx < 0 || idx >= neighbor->nlist) { + return -1; + } + + NeighList * list = neighbor->lists[idx]; + return list->inum; +} + +/* ---------------------------------------------------------------------- */ + +/** Return atom local index, number of neighbors, and array of neighbor local + * atom indices of neighbor list entry + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param idx index of this neighbor list in the list of all neighbor lists + * \param element index of this neighbor list entry + * \param[out] iatom local atom index (i.e. in the range [0, nlocal + nghost), -1 if + invalid idx or element value + * \param[out] numneigh number of neighbors of atom iatom or 0 + * \param[out] neighbors pointer to array of neighbor atom local indices or + * NULL + */ +void lammps_neighlist_element_neighbors(void * handle, int idx, int element, int * iatom, int * numneigh, int ** neighbors) { + LAMMPS * lmp = (LAMMPS *) handle; + Neighbor * neighbor = lmp->neighbor; + *iatom = -1; + *numneigh = 0; + *neighbors = nullptr; + + if(idx < 0 || idx >= neighbor->nlist) { + return; + } + + NeighList * list = neighbor->lists[idx]; + + if(element < 0 || element >= list->inum) { + return; + } + + int i = list->ilist[element]; + *iatom = i; + *numneigh = list->numneigh[i]; + *neighbors = list->firstneigh[i]; +} // ---------------------------------------------------------------------- // Library functions for accessing LAMMPS configuration // ---------------------------------------------------------------------- +/** Get numerical representation of the LAMMPS version date. + * +\verbatim embed:rst + +The :cpp:func:`lammps_version` function returns an integer representing +the version of the LAMMPS code in the format YYYYMMDD. This can be used +to implement backward compatibility in software using the LAMMPS library +interface. The specific format guarantees, that this version number is +growing with every new LAMMPS release. + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \return an integer representing the version data in the + * format YYYYMMDD */ + +int lammps_version(void *handle) +{ + LAMMPS *lmp = (LAMMPS *) handle; + return lmp->num_ver; +} + +/** Get operating system and architecture information + * +\verbatim embed:rst + +The :cpp:func:`lammps_get_os_info` function can be used to retrieve +detailed information about the hosting operating system and +compiler/runtime. +A suitable buffer for a C-style string has to be provided and its length. +If the assembled text will be truncated to not overflow this buffer. + +.. versionadded:: 9Oct2020 + +\endverbatim + * + * \param buffer string buffer to copy the information to + * \param buf_size size of the provided string buffer */ + +/* ---------------------------------------------------------------------- */ + +void lammps_get_os_info(char *buffer, int buf_size) +{ + if (buf_size <=0) return; + buffer[0] = buffer[buf_size-1] = '\0'; + std::string txt = Info::get_os_info() + "\n"; + txt += Info::get_compiler_info(); + txt += " with " + Info::get_openmp_info() + "\n"; + strncpy(buffer, txt.c_str(), buf_size-1); +} + +/* ---------------------------------------------------------------------- */ + +/** This function is used to query whether LAMMPS was compiled with + * a real MPI library or in serial. + * + * \return 0 when compiled with MPI STUBS, otherwise 1 */ + +int lammps_config_has_mpi_support() +{ +#ifdef MPI_STUBS + return 0; +#else + return 1; +#endif +} + +/* ---------------------------------------------------------------------- */ + +/** Check if the LAMMPS library supports compressed files via a pipe to gzip + +\verbatim embed:rst +Several LAMMPS commands (e.g. :doc:`read_data`, :doc:`write_data`, +:doc:`dump styles atom, custom, and xyz `) support reading and +writing compressed files via creating a pipe to the ``gzip`` program. +This function checks whether this feature was :ref:`enabled at compile +time `. It does **not** check whether the ``gzip`` itself is +installed and usable. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_gzip_support() { + return Info::has_gzip_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + +/** Check if the LAMMPS library supports writing PNG format images + +\verbatim embed:rst +The LAMMPS :doc:`dump style image ` supports writing multiple +image file formats. Most of them need, however, support from an external +library and using that has to be :ref:`enabled at compile time `. +This function checks whether support for the `PNG image file format +`_ is available +in the current LAMMPS library. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_png_support() { + return Info::has_png_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + +/** Check if the LAMMPS library supports writing JPEG format images + +\verbatim embed:rst +The LAMMPS :doc:`dump style image ` supports writing multiple +image file formats. Most of them need, however, support from an external +library and using that has to be :ref:`enabled at compile time `. +This function checks whether support for the `JPEG image file format +`_ is available in the current LAMMPS library. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_jpeg_support() { + return Info::has_jpeg_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + +/** Check if the LAMMPS library supports creating movie files via a pipe to ffmpeg + +\verbatim embed:rst +The LAMMPS :doc:`dump style movie ` supports generating movies +from images on-the-fly via creating a pipe to the +`ffmpeg `_ program. +This function checks whether this feature was :ref:`enabled at compile time `. +It does **not** check whether the ``ffmpeg`` itself is installed and usable. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_ffmpeg_support() { + return Info::has_ffmpeg_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + +/** Check whether LAMMPS errors will throw a C++ exception + * +\verbatim embed:rst +In case of errors LAMMPS will either abort or throw a C++ exception. +The latter has to be :ref:`enabled at compile time `. +This function checks if exceptions were enabled. + +When using the library interface and C++ exceptions are enabled, +the library interface functions will "catch" them and the +error status can then be checked by calling +:cpp:func:`lammps_has_error` and the most recent error message +can be retrieved via :cpp:func:`lammps_get_last_error_message`. +This can allow to restart a calculation or delete and recreate +the LAMMPS instance when C++ exceptions are enabled. One application +of using exceptions this way is the :ref:`lammps_shell`. If C++ +exceptions are disabled and an error happens during a call to +LAMMPS, the application will terminate. +\endverbatim + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_exceptions() { + return Info::has_exceptions() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + /** Check if a specific package has been included in LAMMPS * \verbatim embed:rst @@ -4371,297 +4563,6 @@ int lammps_id_name(void *handle, const char *category, int idx, return 0; } -/* ---------------------------------------------------------------------- */ - -/** This function is used to query whether LAMMPS was compiled with - * a real MPI library or in serial. - * - * \return 0 when compiled with MPI STUBS, otherwise 1 */ - -int lammps_config_has_mpi_support() -{ -#ifdef MPI_STUBS - return 0; -#else - return 1; -#endif -} - -/* ---------------------------------------------------------------------- */ - -/** Check if the LAMMPS library supports compressed files via a pipe to gzip - -\verbatim embed:rst -Several LAMMPS commands (e.g. :doc:`read_data`, :doc:`write_data`, -:doc:`dump styles atom, custom, and xyz `) support reading and -writing compressed files via creating a pipe to the ``gzip`` program. -This function checks whether this feature was :ref:`enabled at compile -time `. It does **not** check whether the ``gzip`` itself is -installed and usable. -\endverbatim - * - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_gzip_support() { - return Info::has_gzip_support() ? 1 : 0; -} - -/* ---------------------------------------------------------------------- */ - -/** Check if the LAMMPS library supports writing PNG format images - -\verbatim embed:rst -The LAMMPS :doc:`dump style image ` supports writing multiple -image file formats. Most of them need, however, support from an external -library and using that has to be :ref:`enabled at compile time `. -This function checks whether support for the `PNG image file format -`_ is available -in the current LAMMPS library. -\endverbatim - * - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_png_support() { - return Info::has_png_support() ? 1 : 0; -} - -/* ---------------------------------------------------------------------- */ - -/** Check if the LAMMPS library supports writing JPEG format images - -\verbatim embed:rst -The LAMMPS :doc:`dump style image ` supports writing multiple -image file formats. Most of them need, however, support from an external -library and using that has to be :ref:`enabled at compile time `. -This function checks whether support for the `JPEG image file format -`_ is available in the current LAMMPS library. -\endverbatim - * - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_jpeg_support() { - return Info::has_jpeg_support() ? 1 : 0; -} - -/* ---------------------------------------------------------------------- */ - -/** Check if the LAMMPS library supports creating movie files via a pipe to ffmpeg - -\verbatim embed:rst -The LAMMPS :doc:`dump style movie ` supports generating movies -from images on-the-fly via creating a pipe to the -`ffmpeg `_ program. -This function checks whether this feature was :ref:`enabled at compile time `. -It does **not** check whether the ``ffmpeg`` itself is installed and usable. -\endverbatim - * - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_ffmpeg_support() { - return Info::has_ffmpeg_support() ? 1 : 0; -} - -/* ---------------------------------------------------------------------- */ - -/** Check whether LAMMPS errors will throw a C++ exception - * -\verbatim embed:rst -In case of errors LAMMPS will either abort or throw a C++ exception. -The latter has to be :ref:`enabled at compile time `. -This function checks if exceptions were enabled. - -When using the library interface and C++ exceptions are enabled, -the library interface functions will "catch" them and the -error status can then be checked by calling -:cpp:func:`lammps_has_error` and the most recent error message -can be retrieved via :cpp:func:`lammps_get_last_error_message`. -This can allow to restart a calculation or delete and recreate -the LAMMPS instance when C++ exceptions are enabled. One application -of using exceptions this way is the :ref:`lammps_shell`. If C++ -exceptions are disabled and an error happens during a call to -LAMMPS, the application will terminate. -\endverbatim - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_exceptions() { - return Info::has_exceptions() ? 1 : 0; -} - -// ---------------------------------------------------------------------- -// Library functions for accessing neighbor lists -// ---------------------------------------------------------------------- - -/** Find neighbor list index of pair style neighbor list - * - * Try finding pair instance that matches style. If exact is set, the pair must - * match style exactly. If exact is 0, style must only be contained. If pair is - * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. - * - * Once the pair instance has been identified, multiple neighbor list requests - * may be found. Every neighbor list is uniquely identified by its request - * index. Thus, providing this request index ensures that the correct neighbor - * list index is returned. - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param style String used to search for pair style instance - * \param exact Flag to control whether style should match exactly or only - * must be contained in pair style name - * \param nsub match nsub-th hybrid sub-style - * \param request request index that specifies which neighbor list should be - * returned, in case there are multiple neighbor lists requests - * for the found pair style - * \return return neighbor list index if found, otherwise -1 - */ -int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub, int request) { - LAMMPS * lmp = (LAMMPS *) handle; - Pair* pair = lmp->force->pair_match(style, exact, nsub); - - if (pair != nullptr) { - // find neigh list - for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList * list = lmp->neighbor->lists[i]; - if (list->requestor_type != NeighList::PAIR || pair != list->requestor) continue; - - if (list->index == request) { - return i; - } - } - } - return -1; -} - -/* ---------------------------------------------------------------------- */ - -/** Find neighbor list index of fix neighbor list - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param id Identifier of fix instance - * \param request request index that specifies which request should be returned, - * in case there are multiple neighbor lists for this fix - * \return return neighbor list index if found, otherwise -1 - */ -int lammps_find_fix_neighlist(void* handle, char * id, int request) { - LAMMPS * lmp = (LAMMPS *) handle; - Fix* fix = nullptr; - const int nfix = lmp->modify->nfix; - - // find fix with name - for (int ifix = 0; ifix < nfix; ifix++) { - if (strcmp(lmp->modify->fix[ifix]->id, id) == 0) { - fix = lmp->modify->fix[ifix]; - break; - } - } - - if (fix != nullptr) { - // find neigh list - for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList * list = lmp->neighbor->lists[i]; - if (list->requestor_type != NeighList::FIX || fix != list->requestor) continue; - - if (list->index == request) { - return i; - } - } - } - return -1; -} - -/* ---------------------------------------------------------------------- */ - -/** Find neighbor list index of compute neighbor list - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param id Identifier of fix instance - * \param request request index that specifies which request should be returned, - * in case there are multiple neighbor lists for this fix - * \return return neighbor list index if found, otherwise -1 - */ -int lammps_find_compute_neighlist(void* handle, char * id, int request) { - LAMMPS * lmp = (LAMMPS *) handle; - Compute* compute = nullptr; - const int ncompute = lmp->modify->ncompute; - - // find compute with name - for (int icompute = 0; icompute < ncompute; icompute++) { - if (strcmp(lmp->modify->compute[icompute]->id, id) == 0) { - compute = lmp->modify->compute[icompute]; - break; - } - } - - if (compute != nullptr) { - // find neigh list - for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList * list = lmp->neighbor->lists[i]; - if (list->requestor_type != NeighList::COMPUTE || compute != list->requestor) continue; - - if (list->index == request) { - return i; - } - } - } - return -1; -} - -/* ---------------------------------------------------------------------- */ - -/** Return the number of entries in the neighbor list with given index - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param idx neighbor list index - * \return return number of entries in neighbor list, -1 if idx is - * not a valid index - */ -int lammps_neighlist_num_elements(void * handle, int idx) { - LAMMPS * lmp = (LAMMPS *) handle; - Neighbor * neighbor = lmp->neighbor; - - if(idx < 0 || idx >= neighbor->nlist) { - return -1; - } - - NeighList * list = neighbor->lists[idx]; - return list->inum; -} - -/* ---------------------------------------------------------------------- */ - -/** Return atom local index, number of neighbors, and array of neighbor local - * atom indices of neighbor list entry - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param idx index of this neighbor list in the list of all neighbor lists - * \param element index of this neighbor list entry - * \param[out] iatom local atom index (i.e. in the range [0, nlocal + nghost), -1 if - invalid idx or element value - * \param[out] numneigh number of neighbors of atom iatom or 0 - * \param[out] neighbors pointer to array of neighbor atom local indices or - * NULL - */ -void lammps_neighlist_element_neighbors(void * handle, int idx, int element, int * iatom, int * numneigh, int ** neighbors) { - LAMMPS * lmp = (LAMMPS *) handle; - Neighbor * neighbor = lmp->neighbor; - *iatom = -1; - *numneigh = 0; - *neighbors = nullptr; - - if(idx < 0 || idx >= neighbor->nlist) { - return; - } - - NeighList * list = neighbor->lists[idx]; - - if(element < 0 || element >= list->inum) { - return; - } - - int i = list->ilist[element]; - *iatom = i; - *numneigh = list->numneigh[i]; - *neighbors = list->firstneigh[i]; -} - // ---------------------------------------------------------------------- // utility functions // ---------------------------------------------------------------------- @@ -4733,6 +4634,107 @@ void lammps_decode_image_flags(imageint image, int *flags) flags[2] = (image >> IMG2BITS) - IMGMAX; } +/* ---------------------------------------------------------------------- + find fix external with given ID and set the callback function + and caller pointer +------------------------------------------------------------------------- */ + +void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr callback_ptr, void * caller) +{ + LAMMPS *lmp = (LAMMPS *) handle; + FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr; + + BEGIN_CAPTURE + { + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) { + char str[128]; + snprintf(str, 128, "Can not find fix with ID '%s'!", id); + lmp->error->all(FLERR,str); + } + + Fix *fix = lmp->modify->fix[ifix]; + + if (strcmp("external",fix->style) != 0){ + char str[128]; + snprintf(str, 128, "Fix '%s' is not of style external!", id); + lmp->error->all(FLERR,str); + } + + FixExternal * fext = (FixExternal*) fix; + fext->set_callback(callback, caller); + } + END_CAPTURE +} + +/* set global energy contribution from fix external */ +void lammps_fix_external_set_energy_global(void *handle, char *id, + double energy) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) + lmp->error->all(FLERR,fmt::format("Can not find fix with ID '{}'!", id)); + + Fix *fix = lmp->modify->fix[ifix]; + + if (strcmp("external",fix->style) != 0) + lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style external!", id)); + + FixExternal * fext = (FixExternal*) fix; + fext->set_energy_global(energy); + } + END_CAPTURE +} + +/* set global virial contribution from fix external */ +void lammps_fix_external_set_virial_global(void *handle, char *id, + double *virial) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) + lmp->error->all(FLERR,fmt::format("Can not find fix with ID '{}'!", id)); + + Fix *fix = lmp->modify->fix[ifix]; + + if (strcmp("external",fix->style) != 0) + lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style external!", id)); + + FixExternal * fext = (FixExternal*) fix; + fext->set_virial_global(virial); + } + END_CAPTURE +} + +/* ---------------------------------------------------------------------- */ + +/** Free memory buffer allocated by LAMMPS. + * +\verbatim embed:rst + +Some of the LAMMPS C library interface functions return data as pointer +to a buffer that has been allocated by LAMMPS or the library interface. +This function can be used to delete those in order to avoid memory +leaks. + +\endverbatim + * + * \param ptr pointer to data allocated by LAMMPS */ + +void lammps_free(void *ptr) +{ + free(ptr); +} + +/* ---------------------------------------------------------------------- */ + /** Check if LAMMPS is currently inside a run or minimization * * This function can be used from signal handlers or multi-threaded @@ -4819,8 +4821,8 @@ the failing MPI ranks to send messages. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param buffer string buffer to copy the error message to * \param buf_size size of the provided string buffer - * \return 1 when all ranks had the error, 2 on a single rank error. - */ + * \return 1 when all ranks had the error, 2 on a single rank error. */ + int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) { #ifdef LAMMPS_EXCEPTIONS LAMMPS *lmp = (LAMMPS *) handle; diff --git a/src/library.h b/src/library.h index 36b07a4fe5..4afd43be99 100644 --- a/src/library.h +++ b/src/library.h @@ -93,9 +93,9 @@ void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr); void *lammps_open_no_mpi(int argc, char **argv, void **ptr); void *lammps_open_fortran(int argc, char **argv, int f_comm); void lammps_close(void *handle); + void lammps_mpi_init(); void lammps_mpi_finalize(); -void lammps_free(void *ptr); /* ---------------------------------------------------------------------- * Library functions to process commands @@ -111,33 +111,28 @@ void lammps_commands_string(void *handle, const char *str); * Library functions to extract info from LAMMPS or set data in LAMMPS * ----------------------------------------------------------------------- */ -int lammps_version(void *handle); -void lammps_get_os_info(char *buffer, int buf_size); -void lammps_memory_usage(void *handle, double *meminfo); -int lammps_get_mpi_comm(void *handle); double lammps_get_natoms(void *handle); double lammps_get_thermo(void *handle, const char *keyword); -void lammps_extract_box(void *handle, double *boxlo, double *boxhi, - double *xy, double *yz, double *xz, - int *pflags, int *boxflag); -void lammps_reset_box(void *handle, double *boxlo, double *boxhi, - double xy, double yz, double xz); +void lammps_extract_box(void *handle, double *boxlo, double *boxhi, + double *xy, double *yz, double *xz, + int *pflags, int *boxflag); +void lammps_reset_box(void *handle, double *boxlo, double *boxhi, + double xy, double yz, double xz); -int lammps_extract_setting(void *handle, const char *keyword); -void *lammps_extract_global(void *handle, const char *name); -void *lammps_extract_atom(void *handle, const char *name); +void lammps_memory_usage(void *handle, double *meminfo); +int lammps_get_mpi_comm(void *handle); + +int lammps_extract_setting(void *handle, const char *keyword); +int lammps_extract_global_datatype(void *handle, const char *name); +void *lammps_extract_global(void *handle, const char *name); + +/* ---------------------------------------------------------------------- + * Library functions to read or modify per-atom data in LAMMPS + * ---------------------------------------------------------------------- */ -int lammps_extract_global_datatype(void *handle, const char *name); int lammps_extract_atom_datatype(void *handle, const char *name); - -#if !defined(LAMMPS_BIGBIG) -int lammps_create_atoms(void *handle, int n, int *id, int *type, - double *x, double *v, int *image, int bexpand); -#else -int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, - double *x, double *v, int64_t* image, int bexpand); -#endif +void *lammps_extract_atom(void *handle, const char *name); /* ---------------------------------------------------------------------- * Library functions to access data from computes, fixes, variables in LAMMPS @@ -152,41 +147,25 @@ int lammps_set_variable(void *, char *, char *); * Library functions for scatter/gather operations of data * ---------------------------------------------------------------------- */ - void lammps_gather(void *, char *, int, int, void *); void lammps_gather_concat(void *, char *, int, int, void *); void lammps_gather_subset(void *, char *, int, int, int, int *, void *); void lammps_scatter(void *, char *, int, int, void *); void lammps_scatter_subset(void *, char *, int, int, int, int *, void *); - void lammps_gather_atoms(void *, char *, int, int, void *); void lammps_gather_atoms_concat(void *, char *, int, int, void *); void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *); void lammps_scatter_atoms(void *, char *, int, int, void *); void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *); -/* ---------------------------------------------------------------------- - * Library functions for retrieving configuration information - * ---------------------------------------------------------------------- */ - -int lammps_config_has_mpi_support(); -int lammps_config_has_package(const char *); -int lammps_config_package_count(); -int lammps_config_package_name(int, char *, int); -int lammps_config_has_gzip_support(); -int lammps_config_has_png_support(); -int lammps_config_has_jpeg_support(); -int lammps_config_has_ffmpeg_support(); -int lammps_config_has_exceptions(); - -int lammps_has_style(void *, const char *, const char *); -int lammps_style_count(void *, const char *); -int lammps_style_name(void *, const char *, int, char *, int); - -int lammps_has_id(void *, const char *, const char *); -int lammps_id_count(void *, const char *); -int lammps_id_name(void *, const char *, int, char *, int); +#if !defined(LAMMPS_BIGBIG) +int lammps_create_atoms(void *handle, int n, int *id, int *type, + double *x, double *v, int *image, int bexpand); +#else +int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, + double *x, double *v, int64_t* image, int bexpand); +#endif /* ---------------------------------------------------------------------- * Library functions for accessing neighbor lists @@ -198,6 +177,32 @@ int lammps_find_compute_neighlist(void*, char *, int); int lammps_neighlist_num_elements(void*, int); void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** ); +/* ---------------------------------------------------------------------- + * Library functions for retrieving configuration information + * ---------------------------------------------------------------------- */ + +int lammps_version(void *handle); +void lammps_get_os_info(char *buffer, int buf_size); + +int lammps_config_has_mpi_support(); +int lammps_config_has_gzip_support(); +int lammps_config_has_png_support(); +int lammps_config_has_jpeg_support(); +int lammps_config_has_ffmpeg_support(); +int lammps_config_has_exceptions(); + +int lammps_config_has_package(const char *); +int lammps_config_package_count(); +int lammps_config_package_name(int, char *, int); + +int lammps_has_style(void *, const char *, const char *); +int lammps_style_count(void *, const char *); +int lammps_style_name(void *, const char *, int, char *, int); + +int lammps_has_id(void *, const char *, const char *); +int lammps_id_count(void *, const char *); +int lammps_id_name(void *, const char *, int, char *, int); + /* ---------------------------------------------------------------------- * Utility functions * ---------------------------------------------------------------------- */ @@ -223,7 +228,9 @@ void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*); void lammps_fix_external_set_energy_global(void *, char *, double); void lammps_fix_external_set_virial_global(void *, char *, double *); -int lammps_is_running(void *handle); +void lammps_free(void *ptr); + +int lammps_is_running(void *handle); void lammps_force_timeout(void *handle); int lammps_has_error(void *handle); From e804235d23e151f3dadf252665676d96847d96ca Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Oct 2020 11:59:41 -0600 Subject: [PATCH 033/195] Add Kokkos support for fix shake and forward comm on Device --- src/Depend.sh | 1 + src/KOKKOS/Install.sh | 2 + src/KOKKOS/comm_kokkos.cpp | 90 +- src/KOKKOS/comm_kokkos.h | 8 +- src/KOKKOS/fix_qeq_reax_kokkos.cpp | 84 +- src/KOKKOS/fix_qeq_reax_kokkos.h | 24 +- src/KOKKOS/fix_shake_kokkos.cpp | 1852 ++++++++++++++++++++++++++++ src/KOKKOS/fix_shake_kokkos.h | 210 ++++ src/KOKKOS/kokkos_base.h | 7 + src/RIGID/fix_shake.cpp | 2 + src/RIGID/fix_shake.h | 8 +- src/fix.cpp | 1 + src/fix.h | 1 + 13 files changed, 2252 insertions(+), 38 deletions(-) create mode 100644 src/KOKKOS/fix_shake_kokkos.cpp create mode 100644 src/KOKKOS/fix_shake_kokkos.h diff --git a/src/Depend.sh b/src/Depend.sh index a6351e7b13..e629ca9197 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -107,6 +107,7 @@ if (test $1 = "PERI") then fi if (test $1 = "RIGID") then + depend KOKKOS depend USER-OMP depend USER-SDPD fi diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 03508578ae..7c35f81891 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -142,6 +142,8 @@ action fix_reaxc_species_kokkos.cpp fix_reaxc_species.cpp action fix_reaxc_species_kokkos.h fix_reaxc_species.h action fix_setforce_kokkos.cpp action fix_setforce_kokkos.h +action fix_shake_kokkos.cpp fix_shake.cpp +action fix_shake_kokkos.h fix_shake.h action fix_shardlow_kokkos.cpp fix_shardlow.cpp action fix_shardlow_kokkos.h fix_shardlow.h action fix_momentum_kokkos.cpp diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index f8d833d48c..97bb1a5b0b 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -75,6 +75,11 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp) max_buf_pair = 0; k_buf_send_pair = DAT::tdual_xfloat_1d("comm:k_buf_send_pair",1); k_buf_recv_pair = DAT::tdual_xfloat_1d("comm:k_recv_send_pair",1); + + max_buf_fix = 0; + k_buf_send_fix = DAT::tdual_xfloat_1d("comm:k_buf_send_fix",1); + k_buf_recv_fix = DAT::tdual_xfloat_1d("comm:k_recv_send_fix",1); + } /* ---------------------------------------------------------------------- */ @@ -356,10 +361,79 @@ void CommKokkos::reverse_comm_device() void CommKokkos::forward_comm_fix(Fix *fix, int size) { - k_sendlist.sync(); - CommBrick::forward_comm_fix(fix,size); + if (fix->execution_space == Device && fix->forward_comm_device) { + k_sendlist.sync(); + forward_comm_fix_device(fix,size); + } else { + k_sendlist.sync(); + CommBrick::forward_comm_fix(fix,size); + } } +template +void CommKokkos::forward_comm_fix_device(Fix *fix, int size) +{ + int iswap,n,nsize; + MPI_Request request; + + if (size) nsize = size; + else nsize = fix->comm_forward; + KokkosBase* fixKKBase = dynamic_cast(fix); + + for (iswap = 0; iswap < nswap; iswap++) { + int n = MAX(max_buf_fix,nsize*sendnum[iswap]); + n = MAX(n,nsize*recvnum[iswap]); + if (n > max_buf_fix) + grow_buf_fix(n); + } + + for (iswap = 0; iswap < nswap; iswap++) { + + // pack buffer + + n = fixKKBase->pack_forward_comm_fix_kokkos(sendnum[iswap],k_sendlist, + iswap,k_buf_send_fix,pbc_flag[iswap],pbc[iswap]); + DeviceType().fence(); + + // exchange with another proc + // if self, set recv buffer to send buffer + + if (sendproc[iswap] != me) { + double* buf_send_fix; + double* buf_recv_fix; + if (lmp->kokkos->gpu_aware_flag) { + buf_send_fix = k_buf_send_fix.view().data(); + buf_recv_fix = k_buf_recv_fix.view().data(); + } else { + k_buf_send_fix.modify(); + k_buf_send_fix.sync(); + buf_send_fix = k_buf_send_fix.h_view.data(); + buf_recv_fix = k_buf_recv_fix.h_view.data(); + } + + if (recvnum[iswap]) { + MPI_Irecv(buf_recv_fix,nsize*recvnum[iswap],MPI_DOUBLE, + recvproc[iswap],0,world,&request); + } + if (sendnum[iswap]) + MPI_Send(buf_send_fix,n,MPI_DOUBLE,sendproc[iswap],0,world); + if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE); + + if (!lmp->kokkos->gpu_aware_flag) { + k_buf_recv_fix.modify(); + k_buf_recv_fix.sync(); + } + } else k_buf_recv_fix = k_buf_send_fix; + + // unpack buffer + + fixKKBase->unpack_forward_comm_fix_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_fix); + DeviceType().fence(); + } +} + +/* ---------------------------------------------------------------------- */ + void CommKokkos::reverse_comm_fix(Fix *fix, int size) { k_sendlist.sync(); @@ -456,6 +530,12 @@ void CommKokkos::grow_buf_pair(int n) { k_buf_recv_pair.resize(max_buf_pair); } +void CommKokkos::grow_buf_fix(int n) { + max_buf_fix = n * BUFFACTOR; + k_buf_send_fix.resize(max_buf_fix); + k_buf_recv_fix.resize(max_buf_fix); +} + void CommKokkos::reverse_comm_pair(Pair *pair) { k_sendlist.sync(); @@ -491,8 +571,8 @@ void CommKokkos::exchange() if(!exchange_comm_classic) { static int print = 1; if(print && comm->me==0) { - error->warning(FLERR,"Fixes cannot yet send data in Kokkos communication, " - "switching to classic communication"); + error->warning(FLERR,"Fixes cannot yet send exchange data in Kokkos communication, " + "switching to classic exchange/border communication"); } print = 0; exchange_comm_classic = true; @@ -742,7 +822,7 @@ void CommKokkos::borders() (ghost_velocity && ((AtomVecKokkos*)atom->avec)->no_border_vel_flag)) { if (print && comm->me==0) { error->warning(FLERR,"Required border comm not yet implemented in Kokkos communication, " - "switching to classic communication"); + "switching to classic exchange/border communication"); } print = 0; exchange_comm_classic = true; diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h index 9d8766e309..6b4a201ab7 100644 --- a/src/KOKKOS/comm_kokkos.h +++ b/src/KOKKOS/comm_kokkos.h @@ -51,6 +51,7 @@ class CommKokkos : public CommBrick { template void forward_comm_device(int dummy); template void reverse_comm_device(); template void forward_comm_pair_device(Pair *pair); + template void forward_comm_fix_device(Fix *fix, int size=0); template void exchange_device(); template void borders_device(); @@ -73,10 +74,11 @@ class CommKokkos : public CommBrick { DAT::tdual_int_1d k_sendnum_scan; int totalsend; - int max_buf_pair; - DAT::tdual_xfloat_1d k_buf_send_pair; - DAT::tdual_xfloat_1d k_buf_recv_pair; + int max_buf_pair,max_buf_fix; + DAT::tdual_xfloat_1d k_buf_send_pair, k_buf_send_fix; + DAT::tdual_xfloat_1d k_buf_recv_pair, k_buf_recv_fix; void grow_buf_pair(int); + void grow_buf_fix(int); void grow_send(int, int); void grow_recv(int); diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index bf047e7769..c96f5ded68 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -47,6 +47,7 @@ FixQEqReaxKokkos(LAMMPS *lmp, int narg, char **arg) : FixQEqReax(lmp, narg, arg) { kokkosable = 1; + forward_comm_device = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; @@ -262,19 +263,15 @@ void FixQEqReaxKokkos::pre_force(int /*vflag*/) // comm->forward_comm_fix(this); //Dist_vector( s ); pack_flag = 2; - k_s.template modify(); - k_s.template sync(); - comm->forward_comm_fix(this); - k_s.template modify(); k_s.template sync(); + comm->forward_comm_fix(this); + k_s.template modify(); // comm->forward_comm_fix(this); //Dist_vector( t ); pack_flag = 3; - k_t.template modify(); - k_t.template sync(); - comm->forward_comm_fix(this); - k_t.template modify(); k_t.template sync(); + comm->forward_comm_fix(this); + k_t.template modify(); need_dup = lmp->kokkos->need_dup(); @@ -784,11 +781,9 @@ void FixQEqReaxKokkos::cg_solve1() // comm->forward_comm_fix(this); //Dist_vector( d ); pack_flag = 1; - k_d.template modify(); - k_d.template sync(); - comm->forward_comm_fix(this); - k_d.template modify(); k_d.template sync(); + comm->forward_comm_fix(this); + k_d.template modify(); // sparse_matvec( &H, d, q ); FixQEqReaxKokkosSparse22Functor sparse22_functor(this); @@ -922,11 +917,9 @@ void FixQEqReaxKokkos::cg_solve2() // comm->forward_comm_fix(this); //Dist_vector( d ); pack_flag = 1; - k_d.template modify(); - k_d.template sync(); - comm->forward_comm_fix(this); - k_d.template modify(); k_d.template sync(); + comm->forward_comm_fix(this); + k_d.template modify(); // sparse_matvec( &H, d, q ); FixQEqReaxKokkosSparse22Functor sparse22_functor(this); @@ -1027,11 +1020,9 @@ void FixQEqReaxKokkos::calculate_q() pack_flag = 4; //comm->forward_comm_fix( this ); //Dist_vector( atom->q ); - atomKK->k_q.modify(); - atomKK->k_q.sync(); - comm->forward_comm_fix(this); - atomKK->k_q.modify(); atomKK->k_q.sync(); + comm->forward_comm_fix(this); + atomKK->k_q.modify(); } @@ -1361,6 +1352,59 @@ void FixQEqReaxKokkos::calculate_q_item(int ii) const /* ---------------------------------------------------------------------- */ +template +int FixQEqReaxKokkos::pack_forward_comm_fix_kokkos(int n, DAT::tdual_int_2d k_sendlist, + int iswap_in, DAT::tdual_xfloat_1d &k_buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + d_sendlist = k_sendlist.view(); + iswap = iswap_in; + d_buf = k_buf.view(); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + return n; +} + +template +KOKKOS_INLINE_FUNCTION +void FixQEqReaxKokkos::operator()(TagFixQEqReaxPackForwardComm, const int &i) const { + int j = d_sendlist(iswap, i); + + if (pack_flag == 1) + d_buf[i] = d_d[j]; + else if( pack_flag == 2 ) + d_buf[i] = d_s[j]; + else if( pack_flag == 3 ) + d_buf[i] = d_t[j]; + else if( pack_flag == 4 ) + d_buf[i] = q[j]; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixQEqReaxKokkos::unpack_forward_comm_fix_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf) +{ + first = first_in; + d_buf = buf.view(); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); +} + +template +KOKKOS_INLINE_FUNCTION +void FixQEqReaxKokkos::operator()(TagFixQEqReaxUnpackForwardComm, const int &i) const { + if (pack_flag == 1) + d_d[i + first] = d_buf[i]; + else if( pack_flag == 2) + d_s[i + first] = d_buf[i]; + else if( pack_flag == 3) + d_t[i + first] = d_buf[i]; + else if( pack_flag == 4) + q[i + first] = d_buf[i]; + +} + +/* ---------------------------------------------------------------------- */ + template int FixQEqReaxKokkos::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h index bed532905e..cc9bff3652 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.h +++ b/src/KOKKOS/fix_qeq_reax_kokkos.h @@ -26,6 +26,7 @@ FixStyle(qeq/reax/kk/host,FixQEqReaxKokkos) #include "kokkos_type.h" #include "neigh_list.h" #include "neigh_list_kokkos.h" +#include "kokkos_base.h" namespace LAMMPS_NS { @@ -33,9 +34,11 @@ struct TagSparseMatvec1 {}; struct TagSparseMatvec2 {}; struct TagSparseMatvec3 {}; struct TagZeroQGhosts{}; +struct TagFixQEqReaxPackForwardComm {}; +struct TagFixQEqReaxUnpackForwardComm {}; template -class FixQEqReaxKokkos : public FixQEqReax { +class FixQEqReaxKokkos : public FixQEqReax, public KokkosBase { public: typedef DeviceType device_type; typedef ArrayTypes AT; @@ -136,6 +139,12 @@ class FixQEqReaxKokkos : public FixQEqReax { KOKKOS_INLINE_FUNCTION double calculate_H_k(const F_FLOAT &r, const F_FLOAT &shld) const; + KOKKOS_INLINE_FUNCTION + void operator()(TagFixQEqReaxPackForwardComm, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixQEqReaxUnpackForwardComm, const int&) const; + struct params_qeq{ KOKKOS_INLINE_FUNCTION params_qeq(){chi=0;eta=0;gamma=0;}; @@ -144,6 +153,9 @@ class FixQEqReaxKokkos : public FixQEqReax { F_FLOAT chi, eta, gamma; }; + int pack_forward_comm_fix_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&, + int, int *); + void unpack_forward_comm_fix_kokkos(int, int, DAT::tdual_xfloat_1d&); virtual int pack_forward_comm(int, int *, double *, int, int *); virtual void unpack_forward_comm(int, int, double *); int pack_reverse_comm(int, int, double *); @@ -203,6 +215,11 @@ class FixQEqReaxKokkos : public FixQEqReax { Kokkos::Experimental::ScatterView::value, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated> dup_o; Kokkos::Experimental::ScatterView::value, Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated> ndup_o; + int iswap; + int first; + typename AT::t_int_2d d_sendlist; + typename AT::t_xfloat_1d_um d_buf; + void init_shielding_k(); void init_hist(); void allocate_matrix(); @@ -216,11 +233,6 @@ class FixQEqReaxKokkos : public FixQEqReax { int count, isuccess; double alpha, beta, delta, cutsq; - int iswap; - int first; - typename AT::t_int_2d d_sendlist; - typename AT::t_xfloat_1d_um v_buf; - void grow_arrays(int); void copy_arrays(int, int, int); int pack_exchange(int, double *); diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp new file mode 100644 index 0000000000..854dfefeed --- /dev/null +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -0,0 +1,1852 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include +#include "fix_shake_kokkos.h" +#include "fix_rattle.h" +#include "atom_kokkos.h" +#include "atom_vec.h" +#include "molecule.h" +#include "update.h" +#include "respa.h" +#include "modify.h" +#include "domain.h" +#include "force.h" +#include "bond.h" +#include "angle.h" +#include "comm.h" +#include "group.h" +#include "fix_respa.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "error.h" +#include "kokkos.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +#define RVOUS 1 // 0 for irregular, 1 for all2all + +#define BIG 1.0e20 +#define MASSDELTA 0.1 + +/* ---------------------------------------------------------------------- */ + +template +FixShakeKokkos::FixShakeKokkos(LAMMPS *lmp, int narg, char **arg) : + FixShake(lmp, narg, arg) +{ + kokkosable = 1; + forward_comm_device = 1; + atomKK = (AtomKokkos *)atom; + execution_space = ExecutionSpaceFromDevice::space; + + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + shake_flag_tmp = shake_flag; + shake_atom_tmp = shake_atom; + shake_type_tmp = shake_type; + + shake_flag = nullptr; + shake_atom = nullptr; + shake_type = nullptr; + + int nmax = atom->nmax; + + grow_arrays(nmax); + + for (int i = 0; i < nmax; i++) { + k_shake_flag.h_view[i] = shake_flag_tmp[i]; + k_shake_atom.h_view(i,0) = shake_atom_tmp[i][0]; + k_shake_atom.h_view(i,1) = shake_atom_tmp[i][1]; + k_shake_atom.h_view(i,2) = shake_atom_tmp[i][2]; + k_shake_atom.h_view(i,3) = shake_atom_tmp[i][3]; + k_shake_type.h_view(i,0) = shake_type_tmp[i][0]; + k_shake_type.h_view(i,1) = shake_type_tmp[i][1]; + k_shake_type.h_view(i,2) = shake_type_tmp[i][2]; + } + + k_shake_flag.modify_host(); + k_shake_atom.modify_host(); + k_shake_type.modify_host(); + + k_bond_distance = DAT::tdual_float_1d("fix_shake:bond_distance",atom->nbondtypes+1); + k_angle_distance = DAT::tdual_float_1d("fix_shake:angle_distance",atom->nangletypes+1); + + d_bond_distance = k_bond_distance.view(); + d_angle_distance = k_angle_distance.view(); + + // use 1D view for scalars to reduce GPU memory operations + + d_scalars = typename AT::t_int_1d("neighbor:scalars",2); + h_scalars = HAT::t_int_1d("neighbor:scalars_mirror",2); + + d_error_flag = Kokkos::subview(d_scalars,0); + d_nlist = Kokkos::subview(d_scalars,1); + + h_error_flag = Kokkos::subview(h_scalars,0); + h_nlist = Kokkos::subview(h_scalars,1); +} + +/* ---------------------------------------------------------------------- */ + +template +FixShakeKokkos::~FixShakeKokkos() +{ + if (copymode) return; + + memoryKK->destroy_kokkos(k_shake_flag,shake_flag); + memoryKK->destroy_kokkos(k_shake_atom,shake_atom); + memoryKK->destroy_kokkos(k_shake_type,shake_type); + memoryKK->destroy_kokkos(k_xshake,xshake); + memoryKK->destroy_kokkos(k_list,list); + + memoryKK->destroy_kokkos(k_vatom,vatom); + + shake_flag = shake_flag_tmp; + shake_atom = shake_atom_tmp; + shake_type = shake_type_tmp; +} + +/* ---------------------------------------------------------------------- + set bond and angle distances + this init must happen after force->bond and force->angle inits +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::init() +{ + FixShake::init(); + + if (strstr(update->integrate_style,"respa")) + error->all(FLERR,"Cannot yet use respa with Kokkos"); + + if (rattle) + error->all(FLERR,"Cannot yet use KOKKOS package with fix rattle"); + + // set equilibrium bond distances + + for (int i = 1; i <= atom->nbondtypes; i++) + k_bond_distance.h_view[i] = bond_distance[i]; + + // set equilibrium angle distances + + for (int i = 1; i <= atom->nangletypes; i++) + k_angle_distance.h_view[i] = angle_distance[i]; + + k_bond_distance.modify_host(); + k_angle_distance.modify_host(); + + k_bond_distance.sync(); + k_angle_distance.sync(); +} + + +/* ---------------------------------------------------------------------- + build list of SHAKE clusters to constrain + if one or more atoms in cluster are on this proc, + this proc lists the cluster exactly once +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::pre_neighbor() +{ + // local copies of atom quantities + // used by SHAKE until next re-neighboring + + x = atom->x; + v = atom->v; + f = atom->f; + mass = atom->mass; + rmass = atom->rmass; + type = atom->type; + nlocal = atom->nlocal; + + k_shake_flag.sync(); + k_shake_atom.sync(); + + // extend size of SHAKE list if necessary + + if (nlocal > maxlist) { + maxlist = nlocal; + memoryKK->destroy_kokkos(k_list,list); + memoryKK->create_kokkos(k_list,list,maxlist,"shake:list"); + d_list = k_list.view(); + } + + // don't yet have atom_map_kokkos routines, so move data from host to device + + if (atom->map_style != Atom::MAP_ARRAY) + error->all(FLERR,"Must use atom map style array with Kokkos"); + + int* map_array_host = atom->get_map_array(); + int map_size = atom->get_map_size(); + int map_maxarray = atom->get_map_maxarray(); + if (map_maxarray > (int)k_map_array.extent(0)) + k_map_array = DAT::tdual_int_1d("NeighBond:map_array",map_maxarray); + for (int i=0; i(); + k_map_array.template sync(); + map_array = k_map_array.view(); + + // build list of SHAKE clusters I compute + + Kokkos::deep_copy(d_scalars,0); + + { + // local variables for lambda capture + + auto d_shake_flag = this->d_shake_flag; + auto d_shake_atom = this->d_shake_atom; + auto d_list = this->d_list; + auto d_error_flag = this->d_error_flag; + auto d_nlist = this->d_nlist; + auto map_array = this->map_array; + + Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(const int& i) { + if (d_shake_flag[i]) { + if (d_shake_flag[i] == 2) { + const int atom1 = map_array(d_shake_atom(i,0)); + const int atom2 = map_array(d_shake_atom(i,1)); + if (atom1 == -1 || atom2 == -1) { + d_error_flag() = 1; + } + if (i <= atom1 && i <= atom2) { + const int nlist = Kokkos::atomic_fetch_add(&d_nlist(),1); + d_list[nlist] = i; + } + } else if (d_shake_flag[i] % 2 == 1) { + const int atom1 = map_array(d_shake_atom(i,0)); + const int atom2 = map_array(d_shake_atom(i,1)); + const int atom3 = map_array(d_shake_atom(i,2)); + if (atom1 == -1 || atom2 == -1 || atom3 == -1) + d_error_flag() = 1; + if (i <= atom1 && i <= atom2 && i <= atom3) { + const int nlist = Kokkos::atomic_fetch_add(&d_nlist(),1); + d_list[nlist] = i; + } + } else { + const int atom1 = map_array(d_shake_atom(i,0)); + const int atom2 = map_array(d_shake_atom(i,1)); + const int atom3 = map_array(d_shake_atom(i,2)); + const int atom4 = map_array(d_shake_atom(i,3)); + if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) + d_error_flag() = 1; + if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4) { + const int nlist = Kokkos::atomic_fetch_add(&d_nlist(),1); + d_list[nlist] = i; + } + } + } + }); + } + + Kokkos::deep_copy(h_scalars,d_scalars); + nlist = h_nlist(); + + if (h_error_flag() == 1) { + error->one(FLERR,fmt::format("Shake atoms missing on proc " + "{} at step {}",me,update->ntimestep)); + } +} + +/* ---------------------------------------------------------------------- + compute the force adjustment for SHAKE constraint +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::post_force(int vflag) +{ + copymode = 1; + + d_x = atomKK->k_x.view(); + d_f = atomKK->k_f.view(); + d_type = atomKK->k_type.view(); + d_rmass = atomKK->k_rmass.view(); + d_mass = atomKK->k_mass.view(); + nlocal = atomKK->nlocal; + + if (d_rmass.data()) + atomKK->sync(Device,X_MASK|F_MASK|RMASS_MASK); + else + atomKK->sync(Device,X_MASK|F_MASK|TYPE_MASK); + + k_shake_flag.sync(); + k_shake_atom.sync(); + k_shake_type.sync(); + + if (update->ntimestep == next_output) { + atomKK->sync(Host,X_MASK); + k_shake_flag.sync_host(); + k_shake_atom.sync_host(); + stats(); + } + + // xshake = unconstrained move with current v,f + // communicate results if necessary + + unconstrained_update(); + if (nprocs > 1) comm->forward_comm_fix(this); + k_xshake.sync(); + + // virial setup + + if (vflag) v_setup(vflag); + else evflag = 0; + + // reallocate per-atom arrays if necessary + + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"improper:vatom"); + d_vatom = k_vatom.template view(); + } + + need_dup = lmp->kokkos->need_dup(); + neighflag = lmp->kokkos->neighflag; + + // allocate duplicated memory + + if (need_dup) { + dup_f = Kokkos::Experimental::create_scatter_view(d_f); + dup_vatom = Kokkos::Experimental::create_scatter_view(d_vatom); + } else { + ndup_f = Kokkos::Experimental::create_scatter_view(d_f); + ndup_vatom = Kokkos::Experimental::create_scatter_view(d_vatom); + } + + Kokkos::deep_copy(d_error_flag,0); + + update_domain_variables(); + + EV_FLOAT ev; + + // loop over clusters to add constraint forces + + if (neighflag == HALF) { + if (evflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlist),*this,ev); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,nlist),*this); + } else if (neighflag == HALFTHREAD) { + if (evflag) + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlist),*this,ev); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,nlist),*this); + } + + copymode = 0; + + Kokkos::deep_copy(h_error_flag,d_error_flag); + + if (h_error_flag() == 2) + error->warning(FLERR,"Shake determinant < 0.0",0); + else if (h_error_flag() == 3) + error->one(FLERR,"Shake determinant = 0.0"); + + // store vflag for coordinate_constraints_end_of_step() + + vflag_post_force = vflag; + + // reduction over duplicated memory + + if (need_dup) + Kokkos::Experimental::contribute(d_f,dup_f); + + atomKK->modified(Device,F_MASK); + + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + // free duplicated memory + + if (need_dup) { + dup_f = decltype(dup_f)(); + dup_vatom = decltype(dup_vatom)(); + } +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::operator()(TagFixShakePostForce, const int &i, EV_FLOAT& ev) const { + const int m = d_list[i]; + if (d_shake_flag[m] == 2) shake(m,ev); + else if (d_shake_flag[m] == 3) shake3(m,ev); + else if (d_shake_flag[m] == 4) shake4(m,ev); + else shake3angle(m,ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::operator()(TagFixShakePostForce, const int &i) const { + EV_FLOAT ev; + this->template operator()(TagFixShakePostForce(), i, ev); +} + +/* ---------------------------------------------------------------------- + count # of degrees-of-freedom removed by SHAKE for atoms in igroup +------------------------------------------------------------------------- */ + +template +int FixShakeKokkos::dof(int igroup) +{ + + d_mask = atomKK->k_mask.view(); + d_tag = atomKK->k_tag.view(); + nlocal = atom->nlocal; + + atomKK->sync(Device,MASK_MASK|TAG_MASK); + k_shake_flag.sync(); + k_shake_atom.sync(); + + // count dof in a cluster if and only if + // the central atom is in group and atom i is the central atom + + int n = 0; + { + // local variables for lambda capture + + auto d_shake_flag = this->d_shake_flag; + auto d_shake_atom = this->d_shake_atom; + auto tag = this->d_tag; + auto mask = this->d_mask; + auto groupbit = group->bitmask[igroup]; + + Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, int& n) { + if (!(mask[i] & groupbit)) return; + if (d_shake_flag[i] == 0) return; + if (d_shake_atom(i,0) != tag[i]) return; + if (d_shake_flag[i] == 1) n += 3; + else if (d_shake_flag[i] == 2) n += 1; + else if (d_shake_flag[i] == 3) n += 2; + else if (d_shake_flag[i] == 4) n += 3; + },n); + } + + int nall; + MPI_Allreduce(&n,&nall,1,MPI_INT,MPI_SUM,world); + return nall; +} + + +/* ---------------------------------------------------------------------- + assumes NVE update, seems to be accurate enough for NVT,NPT,NPH as well +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::unconstrained_update() +{ + d_x = atomKK->k_x.view(); + d_v = atomKK->k_v.view(); + d_f = atomKK->k_f.view(); + d_type = atomKK->k_type.view(); + d_rmass = atomKK->k_rmass.view(); + d_mass = atomKK->k_mass.view(); + nlocal = atom->nlocal; + + if (d_rmass.data()) + atomKK->sync(Device,X_MASK|V_MASK|F_MASK|RMASS_MASK); + else + atomKK->sync(Device,X_MASK|V_MASK|F_MASK|TYPE_MASK); + + + k_shake_flag.sync(); + k_xshake.sync(); + + { + // local variables for lambda capture + + auto d_shake_flag = this->d_shake_flag; + auto d_xshake = this->d_xshake; + auto x = this->d_x; + auto v = this->d_v; + auto f = this->d_f; + auto dtfsq = this->dtfsq; + auto dtv = this->dtv; + + if (d_rmass.data()) { + + auto rmass = this->d_rmass; + + Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(const int& i) { + if (d_shake_flag[i]) { + const double dtfmsq = dtfsq / rmass[i]; + d_xshake(i,0) = x(i,0) + dtv*v(i,0) + dtfmsq*f(i,0); + d_xshake(i,1) = x(i,1) + dtv*v(i,1) + dtfmsq*f(i,1); + d_xshake(i,2) = x(i,2) + dtv*v(i,2) + dtfmsq*f(i,2); + } else d_xshake(i,2) = d_xshake(i,1) = d_xshake(i,0) = 0.0; + }); + } else { + + auto mass = this->d_mass; + auto type = this->d_type; + + Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(const int& i) { + if (d_shake_flag[i]) { + const double dtfmsq = dtfsq / mass[type[i]]; + d_xshake(i,0) = x(i,0) + dtv*v(i,0) + dtfmsq*f(i,0); + d_xshake(i,1) = x(i,1) + dtv*v(i,1) + dtfmsq*f(i,1); + d_xshake(i,2) = x(i,2) + dtv*v(i,2) + dtfmsq*f(i,2); + } else d_xshake(i,2) = d_xshake(i,1) = d_xshake(i,0) = 0.0; + }); + } + } + + k_xshake.modify(); +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::shake(int m, EV_FLOAT& ev) const +{ + + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); + auto a_f = v_f.template access::value>(); + + int nlist,list[2]; + double v[6]; + double invmass0,invmass1; + + // local atom IDs and constraint distances + + int i0 = map_array(d_shake_atom(m,0)); + int i1 = map_array(d_shake_atom(m,1)); + double bond1 = d_bond_distance[d_shake_type(m,0)]; + + // r01 = distance vec between atoms, with PBC + + double r01[3]; + r01[0] = d_x(i0,0) - d_x(i1,0); + r01[1] = d_x(i0,1) - d_x(i1,1); + r01[2] = d_x(i0,2) - d_x(i1,2); + minimum_image(r01); + + // s01 = distance vec after unconstrained update, with PBC + // use Domain::minimum_image_once(), not minimum_image() + // b/c xshake values might be huge, due to e.g. fix gcmc + + double s01[3]; + s01[0] = d_xshake(i0,0) - d_xshake(i1,0); + s01[1] = d_xshake(i0,1) - d_xshake(i1,1); + s01[2] = d_xshake(i0,2) - d_xshake(i1,2); + minimum_image_once(s01); + + // scalar distances between atoms + + double r01sq = r01[0]*r01[0] + r01[1]*r01[1] + r01[2]*r01[2]; + double s01sq = s01[0]*s01[0] + s01[1]*s01[1] + s01[2]*s01[2]; + + // a,b,c = coeffs in quadratic equation for lamda + + if (d_rmass.data()) { + invmass0 = 1.0/d_rmass[i0]; + invmass1 = 1.0/d_rmass[i1]; + } else { + invmass0 = 1.0/d_mass[d_type[i0]]; + invmass1 = 1.0/d_mass[d_type[i1]]; + } + + double a = (invmass0+invmass1)*(invmass0+invmass1) * r01sq; + double b = 2.0 * (invmass0+invmass1) * + (s01[0]*r01[0] + s01[1]*r01[1] + s01[2]*r01[2]); + double c = s01sq - bond1*bond1; + + // error check + + double determ = b*b - 4.0*a*c; + if (determ < 0.0) { + //error->warning(FLERR,"Shake determinant < 0.0",0); + d_error_flag() = 2; + determ = 0.0; + } + + // exact quadratic solution for lamda + + double lamda,lamda1,lamda2; + lamda1 = (-b+sqrt(determ)) / (2.0*a); + lamda2 = (-b-sqrt(determ)) / (2.0*a); + + if (fabs(lamda1) <= fabs(lamda2)) lamda = lamda1; + else lamda = lamda2; + + // update forces if atom is owned by this processor + + lamda /= dtfsq; + + if (i0 < nlocal) { + a_f(i0,0) += lamda*r01[0]; + a_f(i0,1) += lamda*r01[1]; + a_f(i0,2) += lamda*r01[2]; + } + + if (i1 < nlocal) { + a_f(i1,0) -= lamda*r01[0]; + a_f(i1,1) -= lamda*r01[1]; + a_f(i1,2) -= lamda*r01[2]; + } + + if (EVFLAG) { + nlist = 0; + if (i0 < nlocal) list[nlist++] = i0; + if (i1 < nlocal) list[nlist++] = i1; + + v[0] = lamda*r01[0]*r01[0]; + v[1] = lamda*r01[1]*r01[1]; + v[2] = lamda*r01[2]*r01[2]; + v[3] = lamda*r01[0]*r01[1]; + v[4] = lamda*r01[0]*r01[2]; + v[5] = lamda*r01[1]*r01[2]; + + v_tally(ev,nlist,list,2.0,v); + } +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::shake3(int m, EV_FLOAT& ev) const +{ + + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); + auto a_f = v_f.template access::value>(); + + int nlist,list[3]; + double v[6]; + double invmass0,invmass1,invmass2; + + // local atom IDs and constraint distances + + int i0 = map_array(d_shake_atom(m,0)); + int i1 = map_array(d_shake_atom(m,1)); + int i2 = map_array(d_shake_atom(m,2)); + double bond1 = d_bond_distance[d_shake_type(m,0)]; + double bond2 = d_bond_distance[d_shake_type(m,1)]; + + // r01,r02 = distance vec between atoms, with PBC + + double r01[3]; + r01[0] = d_x(i0,0) - d_x(i1,0); + r01[1] = d_x(i0,1) - d_x(i1,1); + r01[2] = d_x(i0,2) - d_x(i1,2); + minimum_image(r01); + + double r02[3]; + r02[0] = d_x(i0,0) - d_x(i2,0); + r02[1] = d_x(i0,1) - d_x(i2,1); + r02[2] = d_x(i0,2) - d_x(i2,2); + minimum_image(r02); + + // s01,s02 = distance vec after unconstrained update, with PBC + // use Domain::minimum_image_once(), not minimum_image() + // b/c xshake values might be huge, due to e.g. fix gcmc + + double s01[3]; + s01[0] = d_xshake(i0,0) - d_xshake(i1,0); + s01[1] = d_xshake(i0,1) - d_xshake(i1,1); + s01[2] = d_xshake(i0,2) - d_xshake(i1,2); + minimum_image_once(s01); + + double s02[3]; + s02[0] = d_xshake(i0,0) - d_xshake(i2,0); + s02[1] = d_xshake(i0,1) - d_xshake(i2,1); + s02[2] = d_xshake(i0,2) - d_xshake(i2,2); + minimum_image_once(s02); + + // scalar distances between atoms + + double r01sq = r01[0]*r01[0] + r01[1]*r01[1] + r01[2]*r01[2]; + double r02sq = r02[0]*r02[0] + r02[1]*r02[1] + r02[2]*r02[2]; + double s01sq = s01[0]*s01[0] + s01[1]*s01[1] + s01[2]*s01[2]; + double s02sq = s02[0]*s02[0] + s02[1]*s02[1] + s02[2]*s02[2]; + + // matrix coeffs and rhs for lamda equations + + if (d_rmass.data()) { + invmass0 = 1.0/d_rmass[i0]; + invmass1 = 1.0/d_rmass[i1]; + invmass2 = 1.0/d_rmass[i2]; + } else { + invmass0 = 1.0/d_mass[d_type[i0]]; + invmass1 = 1.0/d_mass[d_type[i1]]; + invmass2 = 1.0/d_mass[d_type[i2]]; + } + + double a11 = 2.0 * (invmass0+invmass1) * + (s01[0]*r01[0] + s01[1]*r01[1] + s01[2]*r01[2]); + double a12 = 2.0 * invmass0 * + (s01[0]*r02[0] + s01[1]*r02[1] + s01[2]*r02[2]); + double a21 = 2.0 * invmass0 * + (s02[0]*r01[0] + s02[1]*r01[1] + s02[2]*r01[2]); + double a22 = 2.0 * (invmass0+invmass2) * + (s02[0]*r02[0] + s02[1]*r02[1] + s02[2]*r02[2]); + + // inverse of matrix + + double determ = a11*a22 - a12*a21; + if (determ == 0.0) d_error_flag() = 3; + //error->one(FLERR,"Shake determinant = 0.0"); + double determinv = 1.0/determ; + + double a11inv = a22*determinv; + double a12inv = -a12*determinv; + double a21inv = -a21*determinv; + double a22inv = a11*determinv; + + // quadratic correction coeffs + + double r0102 = (r01[0]*r02[0] + r01[1]*r02[1] + r01[2]*r02[2]); + + double quad1_0101 = (invmass0+invmass1)*(invmass0+invmass1) * r01sq; + double quad1_0202 = invmass0*invmass0 * r02sq; + double quad1_0102 = 2.0 * (invmass0+invmass1)*invmass0 * r0102; + + double quad2_0202 = (invmass0+invmass2)*(invmass0+invmass2) * r02sq; + double quad2_0101 = invmass0*invmass0 * r01sq; + double quad2_0102 = 2.0 * (invmass0+invmass2)*invmass0 * r0102; + + // iterate until converged + + double lamda01 = 0.0; + double lamda02 = 0.0; + int niter = 0; + int done = 0; + + double quad1,quad2,b1,b2,lamda01_new,lamda02_new; + + while (!done && niter < max_iter) { + quad1 = quad1_0101 * lamda01*lamda01 + quad1_0202 * lamda02*lamda02 + + quad1_0102 * lamda01*lamda02; + quad2 = quad2_0101 * lamda01*lamda01 + quad2_0202 * lamda02*lamda02 + + quad2_0102 * lamda01*lamda02; + + b1 = bond1*bond1 - s01sq - quad1; + b2 = bond2*bond2 - s02sq - quad2; + + lamda01_new = a11inv*b1 + a12inv*b2; + lamda02_new = a21inv*b1 + a22inv*b2; + + done = 1; + if (fabs(lamda01_new-lamda01) > tolerance) done = 0; + if (fabs(lamda02_new-lamda02) > tolerance) done = 0; + + lamda01 = lamda01_new; + lamda02 = lamda02_new; + + // stop iterations before we have a floating point overflow + // max double is < 1.0e308, so 1e150 is a reasonable cutoff + + if (fabs(lamda01) > 1e150 || fabs(lamda02) > 1e150) done = 1; + + niter++; + } + + // update forces if atom is owned by this processor + + lamda01 = lamda01/dtfsq; + lamda02 = lamda02/dtfsq; + + if (i0 < nlocal) { + a_f(i0,0) += lamda01*r01[0] + lamda02*r02[0]; + a_f(i0,1) += lamda01*r01[1] + lamda02*r02[1]; + a_f(i0,2) += lamda01*r01[2] + lamda02*r02[2]; + } + + if (i1 < nlocal) { + a_f(i1,0) -= lamda01*r01[0]; + a_f(i1,1) -= lamda01*r01[1]; + a_f(i1,2) -= lamda01*r01[2]; + } + + if (i2 < nlocal) { + a_f(i2,0) -= lamda02*r02[0]; + a_f(i2,1) -= lamda02*r02[1]; + a_f(i2,2) -= lamda02*r02[2]; + } + + if (EVFLAG) { + nlist = 0; + if (i0 < nlocal) list[nlist++] = i0; + if (i1 < nlocal) list[nlist++] = i1; + if (i2 < nlocal) list[nlist++] = i2; + + v[0] = lamda01*r01[0]*r01[0] + lamda02*r02[0]*r02[0]; + v[1] = lamda01*r01[1]*r01[1] + lamda02*r02[1]*r02[1]; + v[2] = lamda01*r01[2]*r01[2] + lamda02*r02[2]*r02[2]; + v[3] = lamda01*r01[0]*r01[1] + lamda02*r02[0]*r02[1]; + v[4] = lamda01*r01[0]*r01[2] + lamda02*r02[0]*r02[2]; + v[5] = lamda01*r01[1]*r01[2] + lamda02*r02[1]*r02[2]; + + v_tally(ev,nlist,list,3.0,v); + } +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::shake4(int m, EV_FLOAT& ev) const +{ + + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); + auto a_f = v_f.template access::value>(); + + int nlist,list[4]; + double v[6]; + double invmass0,invmass1,invmass2,invmass3; + + // local atom IDs and constraint distances + + int i0 = map_array(d_shake_atom(m,0)); + int i1 = map_array(d_shake_atom(m,1)); + int i2 = map_array(d_shake_atom(m,2)); + int i3 = map_array(d_shake_atom(m,3)); + double bond1 = d_bond_distance[d_shake_type(m,0)]; + double bond2 = d_bond_distance[d_shake_type(m,1)]; + double bond3 = d_bond_distance[d_shake_type(m,2)]; + + // r01,r02,r03 = distance vec between atoms, with PBC + + double r01[3]; + r01[0] = d_x(i0,0) - d_x(i1,0); + r01[1] = d_x(i0,1) - d_x(i1,1); + r01[2] = d_x(i0,2) - d_x(i1,2); + minimum_image(r01); + + double r02[3]; + r02[0] = d_x(i0,0) - d_x(i2,0); + r02[1] = d_x(i0,1) - d_x(i2,1); + r02[2] = d_x(i0,2) - d_x(i2,2); + minimum_image(r02); + + double r03[3]; + r03[0] = d_x(i0,0) - d_x(i3,0); + r03[1] = d_x(i0,1) - d_x(i3,1); + r03[2] = d_x(i0,2) - d_x(i3,2); + minimum_image(r03); + + // s01,s02,s03 = distance vec after unconstrained update, with PBC + // use Domain::minimum_image_once(), not minimum_image() + // b/c xshake values might be huge, due to e.g. fix gcmc + + double s01[3]; + s01[0] = d_xshake(i0,0) - d_xshake(i1,0); + s01[1] = d_xshake(i0,1) - d_xshake(i1,1); + s01[2] = d_xshake(i0,2) - d_xshake(i1,2); + minimum_image_once(s01); + + double s02[3]; + s02[0] = d_xshake(i0,0) - d_xshake(i2,0); + s02[1] = d_xshake(i0,1) - d_xshake(i2,1); + s02[2] = d_xshake(i0,2) - d_xshake(i2,2); + minimum_image_once(s02); + + double s03[3]; + s03[0] = d_xshake(i0,0) - d_xshake(i3,0); + s03[1] = d_xshake(i0,1) - d_xshake(i3,1); + s03[2] = d_xshake(i0,2) - d_xshake(i3,2); + minimum_image_once(s03); + + // scalar distances between atoms + + double r01sq = r01[0]*r01[0] + r01[1]*r01[1] + r01[2]*r01[2]; + double r02sq = r02[0]*r02[0] + r02[1]*r02[1] + r02[2]*r02[2]; + double r03sq = r03[0]*r03[0] + r03[1]*r03[1] + r03[2]*r03[2]; + double s01sq = s01[0]*s01[0] + s01[1]*s01[1] + s01[2]*s01[2]; + double s02sq = s02[0]*s02[0] + s02[1]*s02[1] + s02[2]*s02[2]; + double s03sq = s03[0]*s03[0] + s03[1]*s03[1] + s03[2]*s03[2]; + + // matrix coeffs and rhs for lamda equations + + if (d_rmass.data()) { + invmass0 = 1.0/d_rmass[i0]; + invmass1 = 1.0/d_rmass[i1]; + invmass2 = 1.0/d_rmass[i2]; + invmass3 = 1.0/d_rmass[i3]; + } else { + invmass0 = 1.0/d_mass[d_type[i0]]; + invmass1 = 1.0/d_mass[d_type[i1]]; + invmass2 = 1.0/d_mass[d_type[i2]]; + invmass3 = 1.0/d_mass[d_type[i3]]; + } + + double a11 = 2.0 * (invmass0+invmass1) * + (s01[0]*r01[0] + s01[1]*r01[1] + s01[2]*r01[2]); + double a12 = 2.0 * invmass0 * + (s01[0]*r02[0] + s01[1]*r02[1] + s01[2]*r02[2]); + double a13 = 2.0 * invmass0 * + (s01[0]*r03[0] + s01[1]*r03[1] + s01[2]*r03[2]); + double a21 = 2.0 * invmass0 * + (s02[0]*r01[0] + s02[1]*r01[1] + s02[2]*r01[2]); + double a22 = 2.0 * (invmass0+invmass2) * + (s02[0]*r02[0] + s02[1]*r02[1] + s02[2]*r02[2]); + double a23 = 2.0 * invmass0 * + (s02[0]*r03[0] + s02[1]*r03[1] + s02[2]*r03[2]); + double a31 = 2.0 * invmass0 * + (s03[0]*r01[0] + s03[1]*r01[1] + s03[2]*r01[2]); + double a32 = 2.0 * invmass0 * + (s03[0]*r02[0] + s03[1]*r02[1] + s03[2]*r02[2]); + double a33 = 2.0 * (invmass0+invmass3) * + (s03[0]*r03[0] + s03[1]*r03[1] + s03[2]*r03[2]); + + // inverse of matrix; + + double determ = a11*a22*a33 + a12*a23*a31 + a13*a21*a32 - + a11*a23*a32 - a12*a21*a33 - a13*a22*a31; + if (determ == 0.0) d_error_flag() = 3; + //error->one(FLERR,"Shake determinant = 0.0"); + double determinv = 1.0/determ; + + double a11inv = determinv * (a22*a33 - a23*a32); + double a12inv = -determinv * (a12*a33 - a13*a32); + double a13inv = determinv * (a12*a23 - a13*a22); + double a21inv = -determinv * (a21*a33 - a23*a31); + double a22inv = determinv * (a11*a33 - a13*a31); + double a23inv = -determinv * (a11*a23 - a13*a21); + double a31inv = determinv * (a21*a32 - a22*a31); + double a32inv = -determinv * (a11*a32 - a12*a31); + double a33inv = determinv * (a11*a22 - a12*a21); + + // quadratic correction coeffs + + double r0102 = (r01[0]*r02[0] + r01[1]*r02[1] + r01[2]*r02[2]); + double r0103 = (r01[0]*r03[0] + r01[1]*r03[1] + r01[2]*r03[2]); + double r0203 = (r02[0]*r03[0] + r02[1]*r03[1] + r02[2]*r03[2]); + + double quad1_0101 = (invmass0+invmass1)*(invmass0+invmass1) * r01sq; + double quad1_0202 = invmass0*invmass0 * r02sq; + double quad1_0303 = invmass0*invmass0 * r03sq; + double quad1_0102 = 2.0 * (invmass0+invmass1)*invmass0 * r0102; + double quad1_0103 = 2.0 * (invmass0+invmass1)*invmass0 * r0103; + double quad1_0203 = 2.0 * invmass0*invmass0 * r0203; + + double quad2_0101 = invmass0*invmass0 * r01sq; + double quad2_0202 = (invmass0+invmass2)*(invmass0+invmass2) * r02sq; + double quad2_0303 = invmass0*invmass0 * r03sq; + double quad2_0102 = 2.0 * (invmass0+invmass2)*invmass0 * r0102; + double quad2_0103 = 2.0 * invmass0*invmass0 * r0103; + double quad2_0203 = 2.0 * (invmass0+invmass2)*invmass0 * r0203; + + double quad3_0101 = invmass0*invmass0 * r01sq; + double quad3_0202 = invmass0*invmass0 * r02sq; + double quad3_0303 = (invmass0+invmass3)*(invmass0+invmass3) * r03sq; + double quad3_0102 = 2.0 * invmass0*invmass0 * r0102; + double quad3_0103 = 2.0 * (invmass0+invmass3)*invmass0 * r0103; + double quad3_0203 = 2.0 * (invmass0+invmass3)*invmass0 * r0203; + + // iterate until converged + + double lamda01 = 0.0; + double lamda02 = 0.0; + double lamda03 = 0.0; + int niter = 0; + int done = 0; + + double quad1,quad2,quad3,b1,b2,b3,lamda01_new,lamda02_new,lamda03_new; + + while (!done && niter < max_iter) { + quad1 = quad1_0101 * lamda01*lamda01 + + quad1_0202 * lamda02*lamda02 + + quad1_0303 * lamda03*lamda03 + + quad1_0102 * lamda01*lamda02 + + quad1_0103 * lamda01*lamda03 + + quad1_0203 * lamda02*lamda03; + + quad2 = quad2_0101 * lamda01*lamda01 + + quad2_0202 * lamda02*lamda02 + + quad2_0303 * lamda03*lamda03 + + quad2_0102 * lamda01*lamda02 + + quad2_0103 * lamda01*lamda03 + + quad2_0203 * lamda02*lamda03; + + quad3 = quad3_0101 * lamda01*lamda01 + + quad3_0202 * lamda02*lamda02 + + quad3_0303 * lamda03*lamda03 + + quad3_0102 * lamda01*lamda02 + + quad3_0103 * lamda01*lamda03 + + quad3_0203 * lamda02*lamda03; + + b1 = bond1*bond1 - s01sq - quad1; + b2 = bond2*bond2 - s02sq - quad2; + b3 = bond3*bond3 - s03sq - quad3; + + lamda01_new = a11inv*b1 + a12inv*b2 + a13inv*b3; + lamda02_new = a21inv*b1 + a22inv*b2 + a23inv*b3; + lamda03_new = a31inv*b1 + a32inv*b2 + a33inv*b3; + + done = 1; + if (fabs(lamda01_new-lamda01) > tolerance) done = 0; + if (fabs(lamda02_new-lamda02) > tolerance) done = 0; + if (fabs(lamda03_new-lamda03) > tolerance) done = 0; + + lamda01 = lamda01_new; + lamda02 = lamda02_new; + lamda03 = lamda03_new; + + // stop iterations before we have a floating point overflow + // max double is < 1.0e308, so 1e150 is a reasonable cutoff + + if (fabs(lamda01) > 1e150 || fabs(lamda02) > 1e150 + || fabs(lamda03) > 1e150) done = 1; + + niter++; + } + + // update forces if atom is owned by this processor + + lamda01 = lamda01/dtfsq; + lamda02 = lamda02/dtfsq; + lamda03 = lamda03/dtfsq; + + if (i0 < nlocal) { + a_f(i0,0) += lamda01*r01[0] + lamda02*r02[0] + lamda03*r03[0]; + a_f(i0,1) += lamda01*r01[1] + lamda02*r02[1] + lamda03*r03[1]; + a_f(i0,2) += lamda01*r01[2] + lamda02*r02[2] + lamda03*r03[2]; + } + + if (i1 < nlocal) { + a_f(i1,0) -= lamda01*r01[0]; + a_f(i1,1) -= lamda01*r01[1]; + a_f(i1,2) -= lamda01*r01[2]; + } + + if (i2 < nlocal) { + a_f(i2,0) -= lamda02*r02[0]; + a_f(i2,1) -= lamda02*r02[1]; + a_f(i2,2) -= lamda02*r02[2]; + } + + if (i3 < nlocal) { + a_f(i3,0) -= lamda03*r03[0]; + a_f(i3,1) -= lamda03*r03[1]; + a_f(i3,2) -= lamda03*r03[2]; + } + + if (EVFLAG) { + nlist = 0; + if (i0 < nlocal) list[nlist++] = i0; + if (i1 < nlocal) list[nlist++] = i1; + if (i2 < nlocal) list[nlist++] = i2; + if (i3 < nlocal) list[nlist++] = i3; + + v[0] = lamda01*r01[0]*r01[0]+lamda02*r02[0]*r02[0]+lamda03*r03[0]*r03[0]; + v[1] = lamda01*r01[1]*r01[1]+lamda02*r02[1]*r02[1]+lamda03*r03[1]*r03[1]; + v[2] = lamda01*r01[2]*r01[2]+lamda02*r02[2]*r02[2]+lamda03*r03[2]*r03[2]; + v[3] = lamda01*r01[0]*r01[1]+lamda02*r02[0]*r02[1]+lamda03*r03[0]*r03[1]; + v[4] = lamda01*r01[0]*r01[2]+lamda02*r02[0]*r02[2]+lamda03*r03[0]*r03[2]; + v[5] = lamda01*r01[1]*r01[2]+lamda02*r02[1]*r02[2]+lamda03*r03[1]*r03[2]; + + v_tally(ev,nlist,list,4.0,v); + } +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::shake3angle(int m, EV_FLOAT& ev) const +{ + + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); + auto a_f = v_f.template access::value>(); + + int nlist,list[3]; + double v[6]; + double invmass0,invmass1,invmass2; + + // local atom IDs and constraint distances + + int i0 = map_array(d_shake_atom(m,0)); + int i1 = map_array(d_shake_atom(m,1)); + int i2 = map_array(d_shake_atom(m,2)); + double bond1 = d_bond_distance[d_shake_type(m,0)]; + double bond2 = d_bond_distance[d_shake_type(m,1)]; + double bond12 = d_angle_distance[d_shake_type(m,2)]; + + // r01,r02,r12 = distance vec between atoms, with PBC + + double r01[3]; + r01[0] = d_x(i0,0) - d_x(i1,0); + r01[1] = d_x(i0,1) - d_x(i1,1); + r01[2] = d_x(i0,2) - d_x(i1,2); + minimum_image(r01); + + double r02[3]; + r02[0] = d_x(i0,0) - d_x(i2,0); + r02[1] = d_x(i0,1) - d_x(i2,1); + r02[2] = d_x(i0,2) - d_x(i2,2); + minimum_image(r02); + + double r12[3]; + r12[0] = d_x(i1,0) - d_x(i2,0); + r12[1] = d_x(i1,1) - d_x(i2,1); + r12[2] = d_x(i1,2) - d_x(i2,2); + minimum_image(r12); + + // s01,s02,s12 = distance vec after unconstrained update, with PBC + // use Domain::minimum_image_once(), not minimum_image() + // b/c xshake values might be huge, due to e.g. fix gcmc + + double s01[3]; + s01[0] = d_xshake(i0,0) - d_xshake(i1,0); + s01[1] = d_xshake(i0,1) - d_xshake(i1,1); + s01[2] = d_xshake(i0,2) - d_xshake(i1,2); + minimum_image_once(s01); + + double s02[3]; + s02[0] = d_xshake(i0,0) - d_xshake(i2,0); + s02[1] = d_xshake(i0,1) - d_xshake(i2,1); + s02[2] = d_xshake(i0,2) - d_xshake(i2,2); + minimum_image_once(s02); + + double s12[3]; + s12[0] = d_xshake(i1,0) - d_xshake(i2,0); + s12[1] = d_xshake(i1,1) - d_xshake(i2,1); + s12[2] = d_xshake(i1,2) - d_xshake(i2,2); + minimum_image_once(s12); + + // scalar distances between atoms + + double r01sq = r01[0]*r01[0] + r01[1]*r01[1] + r01[2]*r01[2]; + double r02sq = r02[0]*r02[0] + r02[1]*r02[1] + r02[2]*r02[2]; + double r12sq = r12[0]*r12[0] + r12[1]*r12[1] + r12[2]*r12[2]; + double s01sq = s01[0]*s01[0] + s01[1]*s01[1] + s01[2]*s01[2]; + double s02sq = s02[0]*s02[0] + s02[1]*s02[1] + s02[2]*s02[2]; + double s12sq = s12[0]*s12[0] + s12[1]*s12[1] + s12[2]*s12[2]; + + // matrix coeffs and rhs for lamda equations + + if (d_rmass.data()) { + invmass0 = 1.0/d_rmass[i0]; + invmass1 = 1.0/d_rmass[i1]; + invmass2 = 1.0/d_rmass[i2]; + } else { + invmass0 = 1.0/d_mass[d_type[i0]]; + invmass1 = 1.0/d_mass[d_type[i1]]; + invmass2 = 1.0/d_mass[d_type[i2]]; + } + + double a11 = 2.0 * (invmass0+invmass1) * + (s01[0]*r01[0] + s01[1]*r01[1] + s01[2]*r01[2]); + double a12 = 2.0 * invmass0 * + (s01[0]*r02[0] + s01[1]*r02[1] + s01[2]*r02[2]); + double a13 = - 2.0 * invmass1 * + (s01[0]*r12[0] + s01[1]*r12[1] + s01[2]*r12[2]); + double a21 = 2.0 * invmass0 * + (s02[0]*r01[0] + s02[1]*r01[1] + s02[2]*r01[2]); + double a22 = 2.0 * (invmass0+invmass2) * + (s02[0]*r02[0] + s02[1]*r02[1] + s02[2]*r02[2]); + double a23 = 2.0 * invmass2 * + (s02[0]*r12[0] + s02[1]*r12[1] + s02[2]*r12[2]); + double a31 = - 2.0 * invmass1 * + (s12[0]*r01[0] + s12[1]*r01[1] + s12[2]*r01[2]); + double a32 = 2.0 * invmass2 * + (s12[0]*r02[0] + s12[1]*r02[1] + s12[2]*r02[2]); + double a33 = 2.0 * (invmass1+invmass2) * + (s12[0]*r12[0] + s12[1]*r12[1] + s12[2]*r12[2]); + + // inverse of matrix + + double determ = a11*a22*a33 + a12*a23*a31 + a13*a21*a32 - + a11*a23*a32 - a12*a21*a33 - a13*a22*a31; + if (determ == 0.0) d_error_flag() = 3; + //error->one(FLERR,"Shake determinant = 0.0"); + double determinv = 1.0/determ; + + double a11inv = determinv * (a22*a33 - a23*a32); + double a12inv = -determinv * (a12*a33 - a13*a32); + double a13inv = determinv * (a12*a23 - a13*a22); + double a21inv = -determinv * (a21*a33 - a23*a31); + double a22inv = determinv * (a11*a33 - a13*a31); + double a23inv = -determinv * (a11*a23 - a13*a21); + double a31inv = determinv * (a21*a32 - a22*a31); + double a32inv = -determinv * (a11*a32 - a12*a31); + double a33inv = determinv * (a11*a22 - a12*a21); + + // quadratic correction coeffs + + double r0102 = (r01[0]*r02[0] + r01[1]*r02[1] + r01[2]*r02[2]); + double r0112 = (r01[0]*r12[0] + r01[1]*r12[1] + r01[2]*r12[2]); + double r0212 = (r02[0]*r12[0] + r02[1]*r12[1] + r02[2]*r12[2]); + + double quad1_0101 = (invmass0+invmass1)*(invmass0+invmass1) * r01sq; + double quad1_0202 = invmass0*invmass0 * r02sq; + double quad1_1212 = invmass1*invmass1 * r12sq; + double quad1_0102 = 2.0 * (invmass0+invmass1)*invmass0 * r0102; + double quad1_0112 = - 2.0 * (invmass0+invmass1)*invmass1 * r0112; + double quad1_0212 = - 2.0 * invmass0*invmass1 * r0212; + + double quad2_0101 = invmass0*invmass0 * r01sq; + double quad2_0202 = (invmass0+invmass2)*(invmass0+invmass2) * r02sq; + double quad2_1212 = invmass2*invmass2 * r12sq; + double quad2_0102 = 2.0 * (invmass0+invmass2)*invmass0 * r0102; + double quad2_0112 = 2.0 * invmass0*invmass2 * r0112; + double quad2_0212 = 2.0 * (invmass0+invmass2)*invmass2 * r0212; + + double quad3_0101 = invmass1*invmass1 * r01sq; + double quad3_0202 = invmass2*invmass2 * r02sq; + double quad3_1212 = (invmass1+invmass2)*(invmass1+invmass2) * r12sq; + double quad3_0102 = - 2.0 * invmass1*invmass2 * r0102; + double quad3_0112 = - 2.0 * (invmass1+invmass2)*invmass1 * r0112; + double quad3_0212 = 2.0 * (invmass1+invmass2)*invmass2 * r0212; + + // iterate until converged + + double lamda01 = 0.0; + double lamda02 = 0.0; + double lamda12 = 0.0; + int niter = 0; + int done = 0; + + double quad1,quad2,quad3,b1,b2,b3,lamda01_new,lamda02_new,lamda12_new; + + while (!done && niter < max_iter) { + + quad1 = quad1_0101 * lamda01*lamda01 + + quad1_0202 * lamda02*lamda02 + + quad1_1212 * lamda12*lamda12 + + quad1_0102 * lamda01*lamda02 + + quad1_0112 * lamda01*lamda12 + + quad1_0212 * lamda02*lamda12; + + quad2 = quad2_0101 * lamda01*lamda01 + + quad2_0202 * lamda02*lamda02 + + quad2_1212 * lamda12*lamda12 + + quad2_0102 * lamda01*lamda02 + + quad2_0112 * lamda01*lamda12 + + quad2_0212 * lamda02*lamda12; + + quad3 = quad3_0101 * lamda01*lamda01 + + quad3_0202 * lamda02*lamda02 + + quad3_1212 * lamda12*lamda12 + + quad3_0102 * lamda01*lamda02 + + quad3_0112 * lamda01*lamda12 + + quad3_0212 * lamda02*lamda12; + + b1 = bond1*bond1 - s01sq - quad1; + b2 = bond2*bond2 - s02sq - quad2; + b3 = bond12*bond12 - s12sq - quad3; + + lamda01_new = a11inv*b1 + a12inv*b2 + a13inv*b3; + lamda02_new = a21inv*b1 + a22inv*b2 + a23inv*b3; + lamda12_new = a31inv*b1 + a32inv*b2 + a33inv*b3; + + done = 1; + if (fabs(lamda01_new-lamda01) > tolerance) done = 0; + if (fabs(lamda02_new-lamda02) > tolerance) done = 0; + if (fabs(lamda12_new-lamda12) > tolerance) done = 0; + + lamda01 = lamda01_new; + lamda02 = lamda02_new; + lamda12 = lamda12_new; + + // stop iterations before we have a floating point overflow + // max double is < 1.0e308, so 1e150 is a reasonable cutoff + + if (fabs(lamda01) > 1e150 || fabs(lamda02) > 1e150 + || fabs(lamda12) > 1e150) done = 1; + + niter++; + } + + // update forces if atom is owned by this processor + + lamda01 = lamda01/dtfsq; + lamda02 = lamda02/dtfsq; + lamda12 = lamda12/dtfsq; + + if (i0 < nlocal) { + a_f(i0,0) += lamda01*r01[0] + lamda02*r02[0]; + a_f(i0,1) += lamda01*r01[1] + lamda02*r02[1]; + a_f(i0,2) += lamda01*r01[2] + lamda02*r02[2]; + } + + if (i1 < nlocal) { + a_f(i1,0) -= lamda01*r01[0] - lamda12*r12[0]; + a_f(i1,1) -= lamda01*r01[1] - lamda12*r12[1]; + a_f(i1,2) -= lamda01*r01[2] - lamda12*r12[2]; + } + + if (i2 < nlocal) { + a_f(i2,0) -= lamda02*r02[0] + lamda12*r12[0]; + a_f(i2,1) -= lamda02*r02[1] + lamda12*r12[1]; + a_f(i2,2) -= lamda02*r02[2] + lamda12*r12[2]; + } + + if (EVFLAG) { + nlist = 0; + if (i0 < nlocal) list[nlist++] = i0; + if (i1 < nlocal) list[nlist++] = i1; + if (i2 < nlocal) list[nlist++] = i2; + + v[0] = lamda01*r01[0]*r01[0]+lamda02*r02[0]*r02[0]+lamda12*r12[0]*r12[0]; + v[1] = lamda01*r01[1]*r01[1]+lamda02*r02[1]*r02[1]+lamda12*r12[1]*r12[1]; + v[2] = lamda01*r01[2]*r01[2]+lamda02*r02[2]*r02[2]+lamda12*r12[2]*r12[2]; + v[3] = lamda01*r01[0]*r01[1]+lamda02*r02[0]*r02[1]+lamda12*r12[0]*r12[1]; + v[4] = lamda01*r01[0]*r01[2]+lamda02*r02[0]*r02[2]+lamda12*r12[0]*r12[2]; + v[5] = lamda01*r01[1]*r01[2]+lamda02*r02[1]*r02[2]+lamda12*r12[1]*r12[2]; + + v_tally(ev,nlist,list,3.0,v); + } +} + +/* ---------------------------------------------------------------------- + allocate local atom-based arrays +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::grow_arrays(int nmax) +{ + memoryKK->grow_kokkos(k_shake_flag,shake_flag,nmax,"shake:shake_flag"); + memoryKK->grow_kokkos(k_shake_atom,shake_atom,nmax,4,"shake:shake_atom"); + memoryKK->grow_kokkos(k_shake_type,shake_type,nmax,3,"shake:shake_type"); + memoryKK->destroy_kokkos(k_xshake,xshake); + memoryKK->create_kokkos(k_xshake,xshake,nmax,"shake:xshake"); + + d_shake_flag = k_shake_flag.view(); + d_shake_atom = k_shake_atom.view(); + d_shake_type = k_shake_type.view(); + d_xshake = k_xshake.view(); + + memory->destroy(ftmp); + memory->create(ftmp,nmax,3,"shake:ftmp"); + memory->destroy(vtmp); + memory->create(vtmp,nmax,3,"shake:vtmp"); +} + +/* ---------------------------------------------------------------------- + copy values within local atom-based arrays +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::copy_arrays(int i, int j, int delflag) +{ + k_shake_flag.sync_host(); + k_shake_atom.sync_host(); + k_shake_type.sync_host(); + + FixShake::copy_arrays(i,j,delflag); + + k_shake_flag.modify_host(); + k_shake_atom.modify_host(); + k_shake_type.modify_host(); +} + +/* ---------------------------------------------------------------------- + initialize one atom's array values, called when atom is created +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::set_arrays(int i) +{ + k_shake_flag.sync_host(); + + shake_flag[i] = 0; + + k_shake_flag.modify_host(); +} + +/* ---------------------------------------------------------------------- + update one atom's array values + called when molecule is created from fix gcmc +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::update_arrays(int i, int atom_offset) +{ + k_shake_flag.sync_host(); + k_shake_atom.sync_host(); + + FixShake::update_arrays(i,atom_offset); + + k_shake_flag.modify_host(); + k_shake_atom.modify_host(); +} + +/* ---------------------------------------------------------------------- + pack values in local atom-based arrays for exchange with another proc +------------------------------------------------------------------------- */ + +template +int FixShakeKokkos::pack_exchange(int i, double *buf) +{ + k_shake_flag.sync_host(); + k_shake_atom.sync_host(); + k_shake_type.sync_host(); + + int m = FixShake::pack_exchange(i,buf); + + k_shake_flag.modify_host(); + k_shake_atom.modify_host(); + k_shake_type.modify_host(); + + return m; +} + +/* ---------------------------------------------------------------------- + unpack values in local atom-based arrays from exchange with another proc +------------------------------------------------------------------------- */ + +template +int FixShakeKokkos::unpack_exchange(int nlocal, double *buf) +{ + k_shake_flag.sync_host(); + k_shake_atom.sync_host(); + k_shake_type.sync_host(); + + int m = FixShake::unpack_exchange(nlocal,buf); + + k_shake_flag.modify_host(); + k_shake_atom.modify_host(); + k_shake_type.modify_host(); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +int FixShakeKokkos::pack_forward_comm_fix_kokkos(int n, DAT::tdual_int_2d k_sendlist, + int iswap_in, DAT::tdual_xfloat_1d &k_buf, + int pbc_flag, int* pbc) +{ + d_sendlist = k_sendlist.view(); + iswap = iswap_in; + d_buf = k_buf.view(); + + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + + if (pbc_flag) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,n),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,n),*this); + return n*3; +} + +template +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::operator()(TagFixShakePackForwardComm, const int &i) const { + const int j = d_sendlist(iswap, i); + + if (PBC_FLAG == 0) { + d_buf[3*i] = d_xshake(j,0); + d_buf[3*i+1] = d_xshake(j,1); + d_buf[3*i+2] = d_xshake(j,2); + } else { + d_buf[3*i] = d_xshake(j,0) + dx; + d_buf[3*i+1] = d_xshake(j,1) + dy; + d_buf[3*i+2] = d_xshake(j,2) + dz; + } +} + +/* ---------------------------------------------------------------------- */ + +template +int FixShakeKokkos::pack_forward_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + k_xshake.sync_host(); + + int m = FixShake::pack_forward_comm(n,list,buf,pbc_flag,pbc); + + k_xshake.modify_host(); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShakeKokkos::unpack_forward_comm_fix_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf) +{ + first = first_in; + d_buf = buf.view(); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); +} + +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::operator()(TagFixShakeUnpackForwardComm, const int &i) const { + d_xshake(i + first,0) = d_buf[3*i]; + d_xshake(i + first,1) = d_buf[3*i+1]; + d_xshake(i + first,2) = d_buf[3*i+2]; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShakeKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + k_xshake.sync_host(); + + FixShake::unpack_forward_comm(n,first,buf); + + k_xshake.modify_host(); +} + +/* ---------------------------------------------------------------------- + add coordinate constraining forces + this method is called at the end of a timestep +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::shake_end_of_step(int vflag) { + dtv = update->dt; + dtfsq = 0.5 * update->dt * update->dt * force->ftm2v; + FixShakeKokkos::post_force(vflag); + if (!rattle) dtfsq = update->dt * update->dt * force->ftm2v; +} + +/* ---------------------------------------------------------------------- + calculate constraining forces based on the current configuration + change coordinates +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::correct_coordinates(int vflag) { + atomKK->sync(Host,X_MASK|V_MASK|F_MASK); + + // save current forces and velocities so that you + // initialize them to zero such that FixShake::unconstrained_coordinate_update has no effect + + for (int j=0; jmodified(Host,V_MASK|F_MASK); + + // call SHAKE to correct the coordinates which were updated without constraints + // IMPORTANT: use 1 as argument and thereby enforce velocity Verlet + + dtfsq = 0.5 * update->dt * update->dt * force->ftm2v; + FixShakeKokkos::post_force(vflag); + + atomKK->sync(Host,X_MASK|F_MASK); + + // integrate coordinates: x' = xnp1 + dt^2/2m_i * f, where f is the constraining force + // NOTE: After this command, the coordinates geometry of the molecules will be correct! + + double dtfmsq; + if (rmass) { + for (int i = 0; i < nlocal; i++) { + dtfmsq = dtfsq/ rmass[i]; + x[i][0] = x[i][0] + dtfmsq*f[i][0]; + x[i][1] = x[i][1] + dtfmsq*f[i][1]; + x[i][2] = x[i][2] + dtfmsq*f[i][2]; + } + } + else { + for (int i = 0; i < nlocal; i++) { + dtfmsq = dtfsq / mass[type[i]]; + x[i][0] = x[i][0] + dtfmsq*f[i][0]; + x[i][1] = x[i][1] + dtfmsq*f[i][1]; + x[i][2] = x[i][2] + dtfmsq*f[i][2]; + } + } + + // copy forces and velocities back + + for (int j=0; jdt * update->dt * force->ftm2v; + + // communicate changes + // NOTE: for compatibility xshake is temporarily set to x, such that pack/unpack_forward + // can be used for communicating the coordinates. + + double **xtmp = xshake; + xshake = x; + if (nprocs > 1) { + forward_comm_device = 0; + comm->forward_comm_fix(this); + forward_comm_device = 1; + } + xshake = xtmp; + + atomKK->modified(Host,X_MASK|V_MASK|F_MASK); +} + +/* ---------------------------------------------------------------------- + tally virial into global and per-atom accumulators + n = # of local owned atoms involved, with local indices in list + v = total virial for the interaction involving total atoms + increment global virial by n/total fraction + increment per-atom virial of each atom in list by 1/total fraction + this method can be used when fix computes forces in post_force() + e.g. fix shake, fix rigid: compute virial only on owned atoms + whether newton_bond is on or off + other procs will tally left-over fractions for atoms they own +------------------------------------------------------------------------- */ +template +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::v_tally(EV_FLOAT &ev, int n, int *list, double total, + double *v) const +{ + int m; + + if (vflag_global) { + double fraction = n/total; + ev.v[0] += fraction*v[0]; + ev.v[1] += fraction*v[1]; + ev.v[2] += fraction*v[2]; + ev.v[3] += fraction*v[3]; + ev.v[4] += fraction*v[4]; + ev.v[5] += fraction*v[5]; + } + + if (vflag_atom) { + double fraction = 1.0/total; + for (int i = 0; i < n; i++) { + auto v_vatom = ScatterViewHelper::value,decltype(dup_vatom),decltype(ndup_vatom)>::get(dup_vatom,ndup_vatom); + auto a_vatom = v_vatom.template access::value>(); + m = list[i]; + a_vatom(m,0) += fraction*v[0]; + a_vatom(m,1) += fraction*v[1]; + a_vatom(m,2) += fraction*v[2]; + a_vatom(m,3) += fraction*v[3]; + a_vatom(m,4) += fraction*v[4]; + a_vatom(m,5) += fraction*v[5]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShakeKokkos::update_domain_variables() +{ + triclinic = domain->triclinic; + xperiodic = domain->xperiodic; + xprd_half = domain->xprd_half; + xprd = domain->xprd; + yperiodic = domain->yperiodic; + yprd_half = domain->yprd_half; + yprd = domain->yprd; + zperiodic = domain->zperiodic; + zprd_half = domain->zprd_half; + zprd = domain->zprd; + xy = domain->xy; + xz = domain->xz; + yz = domain->yz; +} + +/* ---------------------------------------------------------------------- + minimum image convention in periodic dimensions + use 1/2 of box size as test + for triclinic, also add/subtract tilt factors in other dims as needed + changed "if" to "while" to enable distance to + far-away ghost atom returned by atom->map() to be wrapped back into box + could be problem for looking up atom IDs when cutoff > boxsize + this should not be used if atom has moved infinitely far outside box + b/c while could iterate forever + e.g. fix shake prediction of new position with highly overlapped atoms + use minimum_image_once() instead + copied from domain.cpp +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::minimum_image(double *delta) const +{ + if (triclinic == 0) { + if (xperiodic) { + while (fabs(delta[0]) > xprd_half) { + if (delta[0] < 0.0) delta[0] += xprd; + else delta[0] -= xprd; + } + } + if (yperiodic) { + while (fabs(delta[1]) > yprd_half) { + if (delta[1] < 0.0) delta[1] += yprd; + else delta[1] -= yprd; + } + } + if (zperiodic) { + while (fabs(delta[2]) > zprd_half) { + if (delta[2] < 0.0) delta[2] += zprd; + else delta[2] -= zprd; + } + } + + } else { + if (zperiodic) { + while (fabs(delta[2]) > zprd_half) { + if (delta[2] < 0.0) { + delta[2] += zprd; + delta[1] += yz; + delta[0] += xz; + } else { + delta[2] -= zprd; + delta[1] -= yz; + delta[0] -= xz; + } + } + } + if (yperiodic) { + while (fabs(delta[1]) > yprd_half) { + if (delta[1] < 0.0) { + delta[1] += yprd; + delta[0] += xy; + } else { + delta[1] -= yprd; + delta[0] -= xy; + } + } + } + if (xperiodic) { + while (fabs(delta[0]) > xprd_half) { + if (delta[0] < 0.0) delta[0] += xprd; + else delta[0] -= xprd; + } + } + } +} + +/* ---------------------------------------------------------------------- + minimum image convention in periodic dimensions + use 1/2 of box size as test + for triclinic, also add/subtract tilt factors in other dims as needed + only shift by one box length in each direction + this should not be used if multiple box shifts are required + copied from domain.cpp +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixShakeKokkos::minimum_image_once(double *delta) const +{ + if (triclinic == 0) { + if (xperiodic) { + if (fabs(delta[0]) > xprd_half) { + if (delta[0] < 0.0) delta[0] += xprd; + else delta[0] -= xprd; + } + } + if (yperiodic) { + if (fabs(delta[1]) > yprd_half) { + if (delta[1] < 0.0) delta[1] += yprd; + else delta[1] -= yprd; + } + } + if (zperiodic) { + if (fabs(delta[2]) > zprd_half) { + if (delta[2] < 0.0) delta[2] += zprd; + else delta[2] -= zprd; + } + } + + } else { + if (zperiodic) { + if (fabs(delta[2]) > zprd_half) { + if (delta[2] < 0.0) { + delta[2] += zprd; + delta[1] += yz; + delta[0] += xz; + } else { + delta[2] -= zprd; + delta[1] -= yz; + delta[0] -= xz; + } + } + } + if (yperiodic) { + if (fabs(delta[1]) > yprd_half) { + if (delta[1] < 0.0) { + delta[1] += yprd; + delta[0] += xy; + } else { + delta[1] -= yprd; + delta[0] -= xy; + } + } + } + if (xperiodic) { + if (fabs(delta[0]) > xprd_half) { + if (delta[0] < 0.0) delta[0] += xprd; + else delta[0] -= xprd; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class FixShakeKokkos; +#ifdef LMP_KOKKOS_GPU +template class FixShakeKokkos; +#endif +} + diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h new file mode 100644 index 0000000000..40aecb4a44 --- /dev/null +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -0,0 +1,210 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(shake/kk,FixShakeKokkos) +FixStyle(shake/kk/device,FixShakeKokkos) +FixStyle(shake/kk/host,FixShakeKokkos) + +#else + +#ifndef LMP_FIX_SHAKE_KOKKOS_H +#define LMP_FIX_SHAKE_KOKKOS_H + +#include "fix_shake.h" +#include "kokkos_type.h" +#include "kokkos_base.h" + +namespace LAMMPS_NS { + +template +struct TagFixShakePostForce{}; + +template +struct TagFixShakePackForwardComm{}; + +struct TagFixShakeUnpackForwardComm{}; + +template +class FixShakeKokkos : public FixShake, public KokkosBase { + + //friend class FixEHEX; + + public: + typedef DeviceType device_type; + typedef EV_FLOAT value_type; + typedef ArrayTypes AT; + + FixShakeKokkos(class LAMMPS *, int, char **); + virtual ~FixShakeKokkos(); + void init(); + void pre_neighbor(); + void post_force(int); + + void grow_arrays(int); + void copy_arrays(int, int, int); + void set_arrays(int); + void update_arrays(int, int); + + int pack_exchange(int, double *); + int unpack_exchange(int, double *); + int pack_forward_comm_fix_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&, + int, int *); + void unpack_forward_comm_fix_kokkos(int, int, DAT::tdual_xfloat_1d&); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + + void shake_end_of_step(int vflag); + void correct_coordinates(int vflag); + + int dof(int); + + void unconstrained_update(); + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShakePostForce, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShakePostForce, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShakePackForwardComm, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShakeUnpackForwardComm, const int&) const; + + protected: + + typename AT::t_x_array d_x; + typename AT::t_v_array d_v; + typename AT::t_f_array d_f; + typename AT::t_float_1d d_rmass; + typename AT::t_float_1d d_mass; + typename AT::t_tagint_1d_randomread d_tag; + typename AT::t_int_1d d_type; + typename AT::t_int_1d d_mask; + + DAT::tdual_efloat_1d k_eatom; + typename AT::t_efloat_1d d_eatom; + + DAT::tdual_virial_array k_vatom; + typename AT::t_virial_array d_vatom; + + DAT::tdual_float_1d k_bond_distance; // constraint distances + typename AT::t_float_1d d_bond_distance; + DAT::tdual_float_1d k_angle_distance; + typename AT::t_float_1d d_angle_distance; + + // atom-based arrays + DAT::tdual_int_1d k_shake_flag; + typename AT::t_int_1d d_shake_flag; // 0 if atom not in SHAKE cluster + // 1 = size 3 angle cluster + // 2,3,4 = size of bond-only cluster + DAT::tdual_tagint_2d k_shake_atom; + typename AT::t_tagint_2d d_shake_atom; // global IDs of atoms in cluster + // central atom is 1st + // lowest global ID is 1st for size 2 + DAT::tdual_int_2d k_shake_type; + typename AT::t_int_2d d_shake_type; // bondtype of each bond in cluster + // for angle cluster, 3rd value + // is angletype + DAT::tdual_x_array k_xshake; + typename AT::t_x_array d_xshake; // unconstrained atom coords + + DAT::tdual_int_1d k_list; + typename AT::t_int_1d d_list; // list of clusters to SHAKE + + DAT::tdual_int_scalar k_error_flag; + DAT::tdual_int_scalar k_nlist; + + + template + KOKKOS_INLINE_FUNCTION + void shake(int, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void shake3(int, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void shake4(int, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void shake3angle(int, EV_FLOAT&) const; + + typedef typename KKDevice::value KKDeviceType; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom; + + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom; + Kokkos::Experimental::ScatterView::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom; + + int neighflag,need_dup; + + typename AT::t_int_1d d_scalars; + HAT::t_int_1d h_scalars; + typename AT::t_int_scalar d_error_flag; + typename AT::t_int_scalar d_nlist; + HAT::t_int_scalar h_error_flag; + HAT::t_int_scalar h_nlist; + + template + KOKKOS_INLINE_FUNCTION + void v_tally(EV_FLOAT&, int, int *, double, double *) const; + + DAT::tdual_int_1d k_map_array; + typename AT::t_int_1d_randomread map_array; + + int iswap; + int first; + typename AT::t_int_2d d_sendlist; + typename AT::t_xfloat_1d_um d_buf; + X_FLOAT dx,dy,dz; + + int *shake_flag_tmp; + tagint **shake_atom_tmp; + int **shake_type_tmp; + + // copied from Domain + + KOKKOS_INLINE_FUNCTION + void minimum_image(double *) const; + + KOKKOS_INLINE_FUNCTION + void minimum_image_once(double *) const; + + void update_domain_variables(); + + int triclinic; + int xperiodic,yperiodic,zperiodic; + X_FLOAT xprd_half,yprd_half,zprd_half; + X_FLOAT xprd,yprd,zprd; + X_FLOAT xy,xz,yz; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h index 1d8f1e93e2..adacaf6ad8 100644 --- a/src/KOKKOS/kokkos_base.h +++ b/src/KOKKOS/kokkos_base.h @@ -28,6 +28,13 @@ class KokkosBase { int, int *) {return 0;}; virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {} + // Fix + virtual int pack_forward_comm_fix_kokkos(int, DAT::tdual_int_2d, + int, DAT::tdual_xfloat_1d &, + int, int *) {return 0;}; + virtual void unpack_forward_comm_fix_kokkos(int, int, DAT::tdual_xfloat_1d &) {} + + // Region virtual void match_all_kokkos(int, DAT::tdual_int_1d) {} }; diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 1244cd36fb..365fc16fd7 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -240,6 +240,8 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : FixShake::~FixShake() { + if (copymode) return; + // unregister callbacks to this fix from Atom class atom->delete_callback(id,Atom::GROW); diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index ee9f520fea..53d61397bf 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -34,14 +34,14 @@ class FixShake : public Fix { virtual int setmask(); virtual void init(); void setup(int); - void pre_neighbor(); + virtual void pre_neighbor(); virtual void post_force(int); virtual void post_force_respa(int, int, int); virtual double memory_usage(); virtual void grow_arrays(int); virtual void copy_arrays(int, int, int); - void set_arrays(int); + virtual void set_arrays(int); virtual void update_arrays(int, int); void set_molecule(int, tagint, int, double *, double *, double *); @@ -54,7 +54,7 @@ class FixShake : public Fix { virtual void correct_coordinates(int vflag); virtual void correct_velocities(); - int dof(int); + virtual int dof(int); virtual void reset_dt(); void *extract(const char *, int &); @@ -126,7 +126,7 @@ class FixShake : public Fix { void shake_info(int *, tagint **, int **); int masscheck(double); - void unconstrained_update(); + virtual void unconstrained_update(); void unconstrained_update_respa(int); void shake(int); void shake3(int); diff --git a/src/fix.cpp b/src/fix.cpp index 16628e5374..905374ee05 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -111,6 +111,7 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) : datamask_modify = ALL_MASK; kokkosable = 0; + forward_comm_device = 0; copymode = 0; } diff --git a/src/fix.h b/src/fix.h index 07a222063c..1a28e5c924 100644 --- a/src/fix.h +++ b/src/fix.h @@ -107,6 +107,7 @@ class Fix : protected Pointers { // KOKKOS host/device flag and data masks int kokkosable; // 1 if Kokkos fix + int forward_comm_device; // 1 if forward comm on Device ExecutionSpace execution_space; unsigned int datamask_read,datamask_modify; From 6a3a17c63e15f761a88a728629973ed43baa1627 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Oct 2020 12:08:12 -0600 Subject: [PATCH 034/195] Update docs --- doc/src/Commands_fix.rst | 2 +- doc/src/fix_shake.rst | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 9a3c5df9cd..227409e45c 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -195,7 +195,7 @@ OPT. * :doc:`saed/vtk ` * :doc:`setforce (k) ` * :doc:`setforce/spin ` - * :doc:`shake ` + * :doc:`shake (k) ` * :doc:`shardlow (k) ` * :doc:`smd ` * :doc:`smd/adjust_dt ` diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst index eb7add7035..116edd8c7e 100644 --- a/doc/src/fix_shake.rst +++ b/doc/src/fix_shake.rst @@ -1,9 +1,12 @@ .. index:: fix shake +.. index:: fix shake/kk .. index:: fix rattle fix shake command ================= +Accelerator Variants: *shake/kk* + fix rattle command ================== From 68b533d1b8c33a8d0ec3bb603acb0b313a54fb46 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Oct 2020 14:59:55 -0400 Subject: [PATCH 035/195] correct order of functions --- src/library.cpp | 1445 +++++++++++++++++++++++------------------------ src/library.h | 20 +- 2 files changed, 732 insertions(+), 733 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 78497e13bb..f94b9fa468 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -970,7 +970,7 @@ to then decide how to cast the (void*) pointer and access the data. * \return integer constant encoding the data type of the property * or -1 if not found. */ -int lammps_extract_global_datatype(void *, const char *name) +int lammps_extract_global_datatype(void *handle, const char *name) { if (strcmp(name,"dt") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"ntimestep") == 0) return LAMMPS_BIGINT; @@ -1917,6 +1917,721 @@ int lammps_set_variable(void *handle, char *name, char *str) // Library functions for scatter/gather operations of data // ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- + gather the named atom-based entity for all atoms + return it in user-allocated data + data will be ordered by atom ID + requirement for consecutive atom IDs (1 to N) + see gather_atoms_concat() to return data for all atoms, unordered + see gather_atoms_subset() to return data for only a subset of atoms + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" if want single image flag unpacked into xyz + return atom-based values in 1d data, ordered by count, then by atom ID + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be pre-allocated by caller to correct length + correct length = count*Natoms, as queried by get_natoms() + method: + alloc and zero count*Natom length vector + loop over Nlocal to fill vector with my values + Allreduce to sum vector into data across all procs +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + lmp->error->all(FLERR,"Library function lammps_gather_atoms() " + "is not compatible with -DLAMMPS_BIGBIG"); + } + END_CAPTURE +} +#else +void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int i,j,offset; + + // error if tags are not defined or not consecutive + // NOTE: test that name = image or ids is not a 64-bit int in code? + + int flag = 0; + if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) + flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_gather_atoms"); + return; + } + + int natoms = static_cast (lmp->atom->natoms); + + void *vptr = lmp->atom->extract(name); + if (vptr == nullptr) { + lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); + return; + } + + // copy = Natom length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID + + if (type == LAMMPS_INT) { + int *vector = nullptr; + int **array = nullptr; + const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgunpack) vector = (int *) vptr; + else array = (int **) vptr; + + int *copy; + lmp->memory->create(copy,count*natoms,"lib/gather:copy"); + for (i = 0; i < count*natoms; i++) copy[i] = 0; + + tagint *tag = lmp->atom->tag; + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < nlocal; i++) + copy[tag[i]-1] = vector[i]; + + } else if (imgunpack) { + for (i = 0; i < nlocal; i++) { + offset = count*(tag[i]-1); + const int image = vector[i]; + copy[offset++] = (image & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; + } + + } else { + for (i = 0; i < nlocal; i++) { + offset = count*(tag[i]-1); + for (j = 0; j < count; j++) + copy[offset++] = array[i][j]; + } + } + + MPI_Allreduce(copy,data,count*natoms,MPI_INT,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + + } else if (type == LAMMPS_DOUBLE) { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + + double *copy; + lmp->memory->create(copy,count*natoms,"lib/gather:copy"); + for (i = 0; i < count*natoms; i++) copy[i] = 0.0; + + tagint *tag = lmp->atom->tag; + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < nlocal; i++) + copy[tag[i]-1] = vector[i]; + + } else { + for (i = 0; i < nlocal; i++) { + offset = count*(tag[i]-1); + for (j = 0; j < count; j++) + copy[offset++] = array[i][j]; + } + } + + MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + } else { + lmp->error->warning(FLERR,"lammps_gather_atoms: unsupported data type"); + return; + } + } + END_CAPTURE +} +#endif + +/* ---------------------------------------------------------------------- + gather the named atom-based entity for all atoms + return it in user-allocated data + data will be a concatenation of chunks of each proc's atoms, + in whatever order the atoms are on each proc + no requirement for consecutive atom IDs (1 to N) + can do a gather_atoms_concat for "id" if need to know atom IDs + see gather_atoms() to return data ordered by consecutive atom IDs + see gather_atoms_subset() to return data for only a subset of atoms + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" if want single image flag unpacked into xyz + return atom-based values in 1d data, ordered by count, then by atom + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be pre-allocated by caller to correct length + correct length = count*Natoms, as queried by get_natoms() + method: + Allgather Nlocal atoms from each proc into data +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() " + "is not compatible with -DLAMMPS_BIGBIG"); + } + END_CAPTURE +} +#else +void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int i,offset; + + // error if tags are not defined + // NOTE: test that name = image or ids is not a 64-bit int in code? + + int flag = 0; + if (lmp->atom->tag_enable == 0) flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_gather_atoms"); + return; + } + + int natoms = static_cast (lmp->atom->natoms); + + void *vptr = lmp->atom->extract(name); + if (vptr == nullptr) { + lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); + return; + } + + // perform MPI_Allgatherv on each proc's chunk of Nlocal atoms + + int nprocs = lmp->comm->nprocs; + + int *recvcounts,*displs; + lmp->memory->create(recvcounts,nprocs,"lib/gather:recvcounts"); + lmp->memory->create(displs,nprocs,"lib/gather:displs"); + + if (type == 0) { + int *vector = nullptr; + int **array = nullptr; + const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgunpack) vector = (int *) vptr; + else array = (int **) vptr; + + int *copy; + lmp->memory->create(copy,count*natoms,"lib/gather:copy"); + for (i = 0; i < count*natoms; i++) copy[i] = 0; + + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + MPI_Allgather(&nlocal,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(vector,nlocal,MPI_INT,data,recvcounts,displs, + MPI_INT,lmp->world); + + } else if (imgunpack) { + int *copy; + lmp->memory->create(copy,count*nlocal,"lib/gather:copy"); + offset = 0; + for (i = 0; i < nlocal; i++) { + const int image = vector[i]; + copy[offset++] = (image & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; + } + int n = count*nlocal; + MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(copy,count*nlocal,MPI_INT, + data,recvcounts,displs,MPI_INT,lmp->world); + lmp->memory->destroy(copy); + + } else { + int n = count*nlocal; + MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(&array[0][0],count*nlocal,MPI_INT, + data,recvcounts,displs,MPI_INT,lmp->world); + } + + } else { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + MPI_Allgather(&nlocal,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(vector,nlocal,MPI_DOUBLE,data,recvcounts,displs, + MPI_DOUBLE,lmp->world); + + } else { + int n = count*nlocal; + MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); + displs[0] = 0; + for (i = 1; i < nprocs; i++) + displs[i] = displs[i-1] + recvcounts[i-1]; + MPI_Allgatherv(&array[0][0],count*nlocal,MPI_DOUBLE, + data,recvcounts,displs,MPI_DOUBLE,lmp->world); + } + } + + lmp->memory->destroy(recvcounts); + lmp->memory->destroy(displs); + } + END_CAPTURE +} +#endif + +/* ---------------------------------------------------------------------- + gather the named atom-based entity for a subset of atoms + return it in user-allocated data + data will be ordered by requested atom IDs + no requirement for consecutive atom IDs (1 to N) + see gather_atoms() to return data for all atoms, ordered by consecutive IDs + see gather_atoms_concat() to return data for all atoms, unordered + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" if want single image flag unpacked into xyz + ndata = # of atoms to return data for (could be all atoms) + ids = list of Ndata atom IDs to return data for + return atom-based values in 1d data, ordered by count, then by atom + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be pre-allocated by caller to correct length + correct length = count*Ndata + method: + alloc and zero count*Ndata length vector + loop over Ndata to fill vector with my values + Allreduce to sum vector into data across all procs +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, + int ndata, int *ids, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); + } + END_CAPTURE +} +#else +void lammps_gather_atoms_subset(void *handle, char *name, + int type, int count, + int ndata, int *ids, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int i,j,m,offset; + tagint id; + + // error if tags are not defined + // NOTE: test that name = image or ids is not a 64-bit int in code? + + int flag = 0; + if (lmp->atom->tag_enable == 0) flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_gather_atoms_subset"); + return; + } + + void *vptr = lmp->atom->extract(name); + if (vptr == nullptr) { + lmp->error->warning(FLERR,"lammps_gather_atoms_subset: " + "unknown property name"); + return; + } + + // copy = Ndata length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data + + if (type == 0) { + int *vector = nullptr; + int **array = nullptr; + const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgunpack) vector = (int *) vptr; + else array = (int **) vptr; + + int *copy; + lmp->memory->create(copy,count*ndata,"lib/gather:copy"); + for (i = 0; i < count*ndata; i++) copy[i] = 0; + + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) + copy[i] = vector[m]; + } + + } else if (imgunpack) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { + offset = count*i; + const int image = vector[m]; + copy[offset++] = (image & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; + copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; + } + } + + } else { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { + offset = count*i; + for (j = 0; j < count; j++) + copy[offset++] = array[m][j]; + } + } + } + + MPI_Allreduce(copy,data,count*ndata,MPI_INT,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + + } else { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + + double *copy; + lmp->memory->create(copy,count*ndata,"lib/gather:copy"); + for (i = 0; i < count*ndata; i++) copy[i] = 0.0; + + int nlocal = lmp->atom->nlocal; + + if (count == 1) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) + copy[i] = vector[m]; + } + + } else { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { + offset = count*i; + for (j = 0; j < count; j++) + copy[offset++] = array[m][j]; + } + } + } + + MPI_Allreduce(copy,data,count*ndata,MPI_DOUBLE,MPI_SUM,lmp->world); + lmp->memory->destroy(copy); + } + } + END_CAPTURE +} +#endif + +/* ---------------------------------------------------------------------- + scatter the named atom-based entity in data to all atoms + data is ordered by atom ID + requirement for consecutive atom IDs (1 to N) + see scatter_atoms_subset() to scatter data for some (or all) atoms, unordered + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" for xyz to be packed into single image flag + data = atom-based values in 1d data, ordered by count, then by atom ID + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be correct length = count*Natoms, as queried by get_natoms() + method: + loop over Natoms, if I own atom ID, set its values from data +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_scatter_atoms(void *handle, char * name, int type, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + lmp->error->all(FLERR,"Library function lammps_scatter_atoms() " + "is not compatible with -DLAMMPS_BIGBIG"); + } + END_CAPTURE +} +#else +void lammps_scatter_atoms(void *handle, char *name, + int type, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int i,j,m,offset; + + // error if tags are not defined or not consecutive or no atom map + // NOTE: test that name = image or ids is not a 64-bit int in code? + + int flag = 0; + if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) + flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms"); + return; + } + + int natoms = static_cast (lmp->atom->natoms); + + void *vptr = lmp->atom->extract(name); + if(vptr == nullptr) { + lmp->error->warning(FLERR, + "lammps_scatter_atoms: unknown property name"); + return; + } + + // copy = Natom length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID + + if (type == 0) { + int *vector = nullptr; + int **array = nullptr; + const int imgpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgpack) vector = (int *) vptr; + else array = (int **) vptr; + int *dptr = (int *) data; + + if (count == 1) { + for (i = 0; i < natoms; i++) + if ((m = lmp->atom->map(i+1)) >= 0) + vector[m] = dptr[i]; + + } else if (imgpack) { + for (i = 0; i < natoms; i++) + if ((m = lmp->atom->map(i+1)) >= 0) { + offset = count*i; + int image = dptr[offset++] + IMGMAX; + image += (dptr[offset++] + IMGMAX) << IMGBITS; + image += (dptr[offset++] + IMGMAX) << IMG2BITS; + vector[m] = image; + } + + } else { + for (i = 0; i < natoms; i++) + if ((m = lmp->atom->map(i+1)) >= 0) { + offset = count*i; + for (j = 0; j < count; j++) + array[m][j] = dptr[offset++]; + } + } + + } else { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + double *dptr = (double *) data; + + if (count == 1) { + for (i = 0; i < natoms; i++) + if ((m = lmp->atom->map(i+1)) >= 0) + vector[m] = dptr[i]; + + } else { + for (i = 0; i < natoms; i++) { + if ((m = lmp->atom->map(i+1)) >= 0) { + offset = count*i; + for (j = 0; j < count; j++) + array[m][j] = dptr[offset++]; + } + } + } + } + } + END_CAPTURE +} +#endif + +/* ---------------------------------------------------------------------- + scatter the named atom-based entity in data to a subset of atoms + data is ordered by provided atom IDs + no requirement for consecutive atom IDs (1 to N) + see scatter_atoms() to scatter data for all atoms, ordered by consecutive IDs + name = desired quantity, e.g. x or charge + type = 0 for integer values, 1 for double values + count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f + use count = 3 with "image" for xyz to be packed into single image flag + ndata = # of atoms in ids and data (could be all atoms) + ids = list of Ndata atom IDs to scatter data to + data = atom-based values in 1d data, ordered by count, then by atom ID + e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... + data must be correct length = count*Ndata + method: + loop over Ndata, if I own atom ID, set its values from data +------------------------------------------------------------------------- */ + +#if defined(LAMMPS_BIGBIG) +void lammps_scatter_atoms_subset(void *handle, char * /*name */, + int /*type*/, int /*count*/, + int /*ndata*/, int * /*ids*/, void * /*data*/) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); + } + END_CAPTURE +} +#else +void lammps_scatter_atoms_subset(void *handle, char *name, + int type, int count, + int ndata, int *ids, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int i,j,m,offset; + tagint id; + + // error if tags are not defined or no atom map + // NOTE: test that name = image or ids is not a 64-bit int in code? + + int flag = 0; + if (lmp->atom->tag_enable == 0) flag = 1; + if (lmp->atom->natoms > MAXSMALLINT) flag = 1; + if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1; + if (flag) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms_subset"); + return; + } + + void *vptr = lmp->atom->extract(name); + if(vptr == nullptr) { + lmp->error->warning(FLERR, + "lammps_scatter_atoms_subset: unknown property name"); + return; + } + + // copy = Natom length vector of per-atom values + // use atom ID to insert each atom's values into copy + // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID + + if (type == 0) { + int *vector = nullptr; + int **array = nullptr; + const int imgpack = (count == 3) && (strcmp(name,"image") == 0); + + if ((count == 1) || imgpack) vector = (int *) vptr; + else array = (int **) vptr; + int *dptr = (int *) data; + + if (count == 1) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) + vector[m] = dptr[i]; + } + + } else if (imgpack) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) { + offset = count*i; + int image = dptr[offset++] + IMGMAX; + image += (dptr[offset++] + IMGMAX) << IMGBITS; + image += (dptr[offset++] + IMGMAX) << IMG2BITS; + vector[m] = image; + } + } + + } else { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) { + offset = count*i; + for (j = 0; j < count; j++) + array[m][j] = dptr[offset++]; + } + } + } + + } else { + double *vector = nullptr; + double **array = nullptr; + if (count == 1) vector = (double *) vptr; + else array = (double **) vptr; + double *dptr = (double *) data; + + if (count == 1) { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) + vector[m] = dptr[i]; + } + + } else { + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) { + offset = count*i; + for (j = 0; j < count; j++) + array[m][j] = dptr[offset++]; + } + } + } + } + } + END_CAPTURE +} +#endif + /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) gather the named atom-based entity for all atoms @@ -1955,9 +2670,9 @@ void lammps_gather(void *ptr, char * /*name*/, int /*type*/, END_CAPTURE } #else -void lammps_gather(void *ptr, char *name, int type, int count, void *data) +void lammps_gather(void *handle, char *name, int type, int count, void *data) { - LAMMPS *lmp = (LAMMPS *) ptr; + LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { @@ -2036,8 +2751,10 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data) } - - if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom + // property / atom + if ( (vptr == nullptr) && ((strstr(name,"d_") == name) + || (strstr(name,"i_") == name)) ) { + fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { @@ -3041,724 +3758,6 @@ void lammps_scatter_subset(void *ptr, char *name, } #endif -/* ---------------------------------------------------------------------- - gather the named atom-based entity for all atoms - return it in user-allocated data - data will be ordered by atom ID - requirement for consecutive atom IDs (1 to N) - see gather_atoms_concat() to return data for all atoms, unordered - see gather_atoms_subset() to return data for only a subset of atoms - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" if want single image flag unpacked into xyz - return atom-based values in 1d data, ordered by count, then by atom ID - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be pre-allocated by caller to correct length - correct length = count*Natoms, as queried by get_natoms() - method: - alloc and zero count*Natom length vector - loop over Nlocal to fill vector with my values - Allreduce to sum vector into data across all procs -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_gather_atoms(void *handle, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather_atoms() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_gather_atoms(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,j,offset; - - // error if tags are not defined or not consecutive - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) - flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_gather_atoms"); - return; - } - - int natoms = static_cast (lmp->atom->natoms); - - void *vptr = lmp->atom->extract(name); - if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); - return; - } - - // copy = Natom length vector of per-atom values - // use atom ID to insert each atom's values into copy - // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgunpack) vector = (int *) vptr; - else array = (int **) vptr; - - int *copy; - lmp->memory->create(copy,count*natoms,"lib/gather:copy"); - for (i = 0; i < count*natoms; i++) copy[i] = 0; - - tagint *tag = lmp->atom->tag; - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - for (i = 0; i < nlocal; i++) - copy[tag[i]-1] = vector[i]; - - } else if (imgunpack) { - for (i = 0; i < nlocal; i++) { - offset = count*(tag[i]-1); - const int image = vector[i]; - copy[offset++] = (image & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; - } - - } else { - for (i = 0; i < nlocal; i++) { - offset = count*(tag[i]-1); - for (j = 0; j < count; j++) - copy[offset++] = array[i][j]; - } - } - - MPI_Allreduce(copy,data,count*natoms,MPI_INT,MPI_SUM,lmp->world); - lmp->memory->destroy(copy); - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - - double *copy; - lmp->memory->create(copy,count*natoms,"lib/gather:copy"); - for (i = 0; i < count*natoms; i++) copy[i] = 0.0; - - tagint *tag = lmp->atom->tag; - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - for (i = 0; i < nlocal; i++) - copy[tag[i]-1] = vector[i]; - - } else { - for (i = 0; i < nlocal; i++) { - offset = count*(tag[i]-1); - for (j = 0; j < count; j++) - copy[offset++] = array[i][j]; - } - } - - MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); - lmp->memory->destroy(copy); - } - } - END_CAPTURE -} -#endif - -/* ---------------------------------------------------------------------- - gather the named atom-based entity for all atoms - return it in user-allocated data - data will be a concatenation of chunks of each proc's atoms, - in whatever order the atoms are on each proc - no requirement for consecutive atom IDs (1 to N) - can do a gather_atoms_concat for "id" if need to know atom IDs - see gather_atoms() to return data ordered by consecutive atom IDs - see gather_atoms_subset() to return data for only a subset of atoms - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" if want single image flag unpacked into xyz - return atom-based values in 1d data, ordered by count, then by atom - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be pre-allocated by caller to correct length - correct length = count*Natoms, as queried by get_natoms() - method: - Allgather Nlocal atoms from each proc into data -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_gather_atoms_concat(void *handle, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_gather_atoms_concat(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,offset; - - // error if tags are not defined - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0) flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_gather_atoms"); - return; - } - - int natoms = static_cast (lmp->atom->natoms); - - void *vptr = lmp->atom->extract(name); - if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); - return; - } - - // perform MPI_Allgatherv on each proc's chunk of Nlocal atoms - - int nprocs = lmp->comm->nprocs; - - int *recvcounts,*displs; - lmp->memory->create(recvcounts,nprocs,"lib/gather:recvcounts"); - lmp->memory->create(displs,nprocs,"lib/gather:displs"); - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgunpack) vector = (int *) vptr; - else array = (int **) vptr; - - int *copy; - lmp->memory->create(copy,count*natoms,"lib/gather:copy"); - for (i = 0; i < count*natoms; i++) copy[i] = 0; - - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - MPI_Allgather(&nlocal,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(vector,nlocal,MPI_INT,data,recvcounts,displs, - MPI_INT,lmp->world); - - } else if (imgunpack) { - int *copy; - lmp->memory->create(copy,count*nlocal,"lib/gather:copy"); - offset = 0; - for (i = 0; i < nlocal; i++) { - const int image = vector[i]; - copy[offset++] = (image & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; - } - int n = count*nlocal; - MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(copy,count*nlocal,MPI_INT, - data,recvcounts,displs,MPI_INT,lmp->world); - lmp->memory->destroy(copy); - - } else { - int n = count*nlocal; - MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(&array[0][0],count*nlocal,MPI_INT, - data,recvcounts,displs,MPI_INT,lmp->world); - } - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - MPI_Allgather(&nlocal,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(vector,nlocal,MPI_DOUBLE,data,recvcounts,displs, - MPI_DOUBLE,lmp->world); - - } else { - int n = count*nlocal; - MPI_Allgather(&n,1,MPI_INT,recvcounts,1,MPI_INT,lmp->world); - displs[0] = 0; - for (i = 1; i < nprocs; i++) - displs[i] = displs[i-1] + recvcounts[i-1]; - MPI_Allgatherv(&array[0][0],count*nlocal,MPI_DOUBLE, - data,recvcounts,displs,MPI_DOUBLE,lmp->world); - } - } - - lmp->memory->destroy(recvcounts); - lmp->memory->destroy(displs); - } - END_CAPTURE -} -#endif - -/* ---------------------------------------------------------------------- - gather the named atom-based entity for a subset of atoms - return it in user-allocated data - data will be ordered by requested atom IDs - no requirement for consecutive atom IDs (1 to N) - see gather_atoms() to return data for all atoms, ordered by consecutive IDs - see gather_atoms_concat() to return data for all atoms, unordered - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" if want single image flag unpacked into xyz - ndata = # of atoms to return data for (could be all atoms) - ids = list of Ndata atom IDs to return data for - return atom-based values in 1d data, ordered by count, then by atom - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be pre-allocated by caller to correct length - correct length = count*Ndata - method: - alloc and zero count*Ndata length vector - loop over Ndata to fill vector with my values - Allreduce to sum vector into data across all procs -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_gather_atoms_subset(void *handle, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_gather_atoms_subset(void *handle, char *name, - int type, int count, - int ndata, int *ids, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,j,m,offset; - tagint id; - - // error if tags are not defined - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0) flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_gather_atoms_subset"); - return; - } - - void *vptr = lmp->atom->extract(name); - if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms_subset: " - "unknown property name"); - return; - } - - // copy = Ndata length vector of per-atom values - // use atom ID to insert each atom's values into copy - // MPI_Allreduce with MPI_SUM to merge into data - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgunpack) vector = (int *) vptr; - else array = (int **) vptr; - - int *copy; - lmp->memory->create(copy,count*ndata,"lib/gather:copy"); - for (i = 0; i < count*ndata; i++) copy[i] = 0; - - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) - copy[i] = vector[m]; - } - - } else if (imgunpack) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { - offset = count*i; - const int image = vector[m]; - copy[offset++] = (image & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX; - copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX; - } - } - - } else { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { - offset = count*i; - for (j = 0; j < count; j++) - copy[offset++] = array[m][j]; - } - } - } - - MPI_Allreduce(copy,data,count*ndata,MPI_INT,MPI_SUM,lmp->world); - lmp->memory->destroy(copy); - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - - double *copy; - lmp->memory->create(copy,count*ndata,"lib/gather:copy"); - for (i = 0; i < count*ndata; i++) copy[i] = 0.0; - - int nlocal = lmp->atom->nlocal; - - if (count == 1) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) - copy[i] = vector[m]; - } - - } else { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0 && m < nlocal) { - offset = count*i; - for (j = 0; j < count; j++) - copy[offset++] = array[m][j]; - } - } - } - - MPI_Allreduce(copy,data,count*ndata,MPI_DOUBLE,MPI_SUM,lmp->world); - lmp->memory->destroy(copy); - } - } - END_CAPTURE -} -#endif - -/* ---------------------------------------------------------------------- - scatter the named atom-based entity in data to all atoms - data is ordered by atom ID - requirement for consecutive atom IDs (1 to N) - see scatter_atoms_subset() to scatter data for some (or all) atoms, unordered - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" for xyz to be packed into single image flag - data = atom-based values in 1d data, ordered by count, then by atom ID - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be correct length = count*Natoms, as queried by get_natoms() - method: - loop over Natoms, if I own atom ID, set its values from data -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_atoms(void *handle, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_scatter_atoms() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_scatter_atoms(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,j,m,offset; - - // error if tags are not defined or not consecutive or no atom map - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) - flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms"); - return; - } - - int natoms = static_cast (lmp->atom->natoms); - - void *vptr = lmp->atom->extract(name); - if(vptr == nullptr) { - lmp->error->warning(FLERR, - "lammps_scatter_atoms: unknown property name"); - return; - } - - // copy = Natom length vector of per-atom values - // use atom ID to insert each atom's values into copy - // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgpack) vector = (int *) vptr; - else array = (int **) vptr; - int *dptr = (int *) data; - - if (count == 1) { - for (i = 0; i < natoms; i++) - if ((m = lmp->atom->map(i+1)) >= 0) - vector[m] = dptr[i]; - - } else if (imgpack) { - for (i = 0; i < natoms; i++) - if ((m = lmp->atom->map(i+1)) >= 0) { - offset = count*i; - int image = dptr[offset++] + IMGMAX; - image += (dptr[offset++] + IMGMAX) << IMGBITS; - image += (dptr[offset++] + IMGMAX) << IMG2BITS; - vector[m] = image; - } - - } else { - for (i = 0; i < natoms; i++) - if ((m = lmp->atom->map(i+1)) >= 0) { - offset = count*i; - for (j = 0; j < count; j++) - array[m][j] = dptr[offset++]; - } - } - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - double *dptr = (double *) data; - - if (count == 1) { - for (i = 0; i < natoms; i++) - if ((m = lmp->atom->map(i+1)) >= 0) - vector[m] = dptr[i]; - - } else { - for (i = 0; i < natoms; i++) { - if ((m = lmp->atom->map(i+1)) >= 0) { - offset = count*i; - for (j = 0; j < count; j++) - array[m][j] = dptr[offset++]; - } - } - } - } - } - END_CAPTURE -} -#endif - -/* ---------------------------------------------------------------------- - scatter the named atom-based entity in data to a subset of atoms - data is ordered by provided atom IDs - no requirement for consecutive atom IDs (1 to N) - see scatter_atoms() to scatter data for all atoms, ordered by consecutive IDs - name = desired quantity, e.g. x or charge - type = 0 for integer values, 1 for double values - count = # of per-atom values, e.g. 1 for type or charge, 3 for x or f - use count = 3 with "image" for xyz to be packed into single image flag - ndata = # of atoms in ids and data (could be all atoms) - ids = list of Ndata atom IDs to scatter data to - data = atom-based values in 1d data, ordered by count, then by atom ID - e.g. x[0][0],x[0][1],x[0][2],x[1][0],x[1][1],x[1][2],x[2][0],... - data must be correct length = count*Ndata - method: - loop over Ndata, if I own atom ID, set its values from data -------------------------------------------------------------------------- */ - -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_atoms_subset(void *handle, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_scatter_atoms_subset(void *handle, char *name, - int type, int count, - int ndata, int *ids, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - int i,j,m,offset; - tagint id; - - // error if tags are not defined or no atom map - // NOTE: test that name = image or ids is not a 64-bit int in code? - - int flag = 0; - if (lmp->atom->tag_enable == 0) flag = 1; - if (lmp->atom->natoms > MAXSMALLINT) flag = 1; - if (lmp->atom->map_style == Atom::MAP_NONE) flag = 1; - if (flag) { - if (lmp->comm->me == 0) - lmp->error->warning(FLERR,"Library error in lammps_scatter_atoms_subset"); - return; - } - - void *vptr = lmp->atom->extract(name); - if(vptr == nullptr) { - lmp->error->warning(FLERR, - "lammps_scatter_atoms_subset: unknown property name"); - return; - } - - // copy = Natom length vector of per-atom values - // use atom ID to insert each atom's values into copy - // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID - - if (type == 0) { - int *vector = nullptr; - int **array = nullptr; - const int imgpack = (count == 3) && (strcmp(name,"image") == 0); - - if ((count == 1) || imgpack) vector = (int *) vptr; - else array = (int **) vptr; - int *dptr = (int *) data; - - if (count == 1) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) - vector[m] = dptr[i]; - } - - } else if (imgpack) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) { - offset = count*i; - int image = dptr[offset++] + IMGMAX; - image += (dptr[offset++] + IMGMAX) << IMGBITS; - image += (dptr[offset++] + IMGMAX) << IMG2BITS; - vector[m] = image; - } - } - - } else { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) { - offset = count*i; - for (j = 0; j < count; j++) - array[m][j] = dptr[offset++]; - } - } - } - - } else { - double *vector = nullptr; - double **array = nullptr; - if (count == 1) vector = (double *) vptr; - else array = (double **) vptr; - double *dptr = (double *) data; - - if (count == 1) { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) - vector[m] = dptr[i]; - } - - } else { - for (i = 0; i < ndata; i++) { - id = ids[i]; - if ((m = lmp->atom->map(id)) >= 0) { - offset = count*i; - for (j = 0; j < count; j++) - array[m][j] = dptr[offset++]; - } - } - } - } - } - END_CAPTURE -} -#endif - /* ---------------------------------------------------------------------- */ /** Create N atoms from list of coordinates diff --git a/src/library.h b/src/library.h index 4afd43be99..ebfceaa8b3 100644 --- a/src/library.h +++ b/src/library.h @@ -147,17 +147,17 @@ int lammps_set_variable(void *, char *, char *); * Library functions for scatter/gather operations of data * ---------------------------------------------------------------------- */ -void lammps_gather(void *, char *, int, int, void *); -void lammps_gather_concat(void *, char *, int, int, void *); -void lammps_gather_subset(void *, char *, int, int, int, int *, void *); -void lammps_scatter(void *, char *, int, int, void *); -void lammps_scatter_subset(void *, char *, int, int, int, int *, void *); +void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data); +void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data); +void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); +void lammps_scatter_atoms(void *handle, char *name, int type, int count, void *data); +void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); -void lammps_gather_atoms(void *, char *, int, int, void *); -void lammps_gather_atoms_concat(void *, char *, int, int, void *); -void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *); -void lammps_scatter_atoms(void *, char *, int, int, void *); -void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *); +void lammps_gather(void *handle, char *name, int type, int count, void *data); +void lammps_gather_concat(void *handle, char *name, int type, int count, void *data); +void lammps_gather_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); +void lammps_scatter(void *handle, char *name, int type, int count, void *data); +void lammps_scatter_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); #if !defined(LAMMPS_BIGBIG) int lammps_create_atoms(void *handle, int n, int *id, int *type, From cfbeaad1129ee48e7058972c00d9fb12d53fc6d8 Mon Sep 17 00:00:00 2001 From: "Ronald E. Miller" Date: Thu, 22 Oct 2020 15:05:07 -0400 Subject: [PATCH 036/195] updates to kim_interactions to generalize interpretor for smspec.edn (logic to allow variants for aperiodic vs periodic simulations --- src/KIM/kim_interactions.cpp | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 54e1184416..349beaf26b 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -185,6 +185,9 @@ void KimInteractions::do_setup(int narg, char **arg) KIM_SimulatorModel_GetSimulatorFieldMetadata( simulatorModel,i,&sim_lines,&sim_field); if (0 == strcmp(sim_field,"model-defn")) { + if (domain->periodicity[0]&&domain->periodicity[1]&&domain->periodicity[2]) input->one("variable kim_periodic equal 1"); + else if (domain->periodicity[0]&&domain->periodicity[1]&&!domain->periodicity[2]) input->one("variable kim_periodic equal 2"); + else input->one("variable kim_periodic equal 0"); sim_model_idx = i; for (int j=0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( @@ -248,6 +251,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con int nocomment; auto words = utils::split_words(input_line); + char *species1, *species2, *the_rest; std::string key = words[1]; std::string filename = words[2]; std::vector species(words.begin()+3,words.end()); @@ -276,17 +280,21 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - ptr = line; nocomment = line[0] != '#'; if(nocomment) { words = utils::split_words(line); if (key == "pair") { + ptr=line; + species1 = strtok(ptr," \t"); + species2 = strtok(NULL," \t"); + the_rest = strtok(NULL,"\n"); + for (int ia = 0; ia < atom->ntypes; ++ia) { for (int ib = ia; ib < atom->ntypes; ++ib) if (((species[ia] == words[0]) && (species[ib] == words[1])) || ((species[ib] == words[0]) && (species[ia] == words[1]))) - input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,words[2])); + input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,the_rest)); } } else if (key == "charge") { for (int ia = 0; ia < atom->ntypes; ++ia) From fcd442d75119d15eda5ebaf2e71c720cac2965ec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Oct 2020 15:35:45 -0400 Subject: [PATCH 037/195] simplify code. print warnings only on MPI rank 0. update parameter names --- src/library.cpp | 473 +++++++++++++++++++++--------------------------- src/library.h | 10 +- 2 files changed, 210 insertions(+), 273 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index f94b9fa468..4ef673404e 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1938,25 +1938,16 @@ int lammps_set_variable(void *handle, char *name, char *str) Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_gather_atoms() " "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { int i,j,offset; // error if tags are not defined or not consecutive @@ -1976,7 +1967,8 @@ void lammps_gather_atoms(void *handle, char *name, int type, int count, void *da void *vptr = lmp->atom->extract(name); if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); return; } @@ -2051,13 +2043,14 @@ void lammps_gather_atoms(void *handle, char *name, int type, int count, void *da MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); lmp->memory->destroy(copy); } else { - lmp->error->warning(FLERR,"lammps_gather_atoms: unsupported data type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_atoms: unsupported data type"); return; } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- gather the named atom-based entity for all atoms @@ -2080,25 +2073,16 @@ void lammps_gather_atoms(void *handle, char *name, int type, int count, void *da Allgather Nlocal atoms from each proc into data ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() " "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { int i,offset; // error if tags are not defined @@ -2117,7 +2101,8 @@ void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, v void *vptr = lmp->atom->extract(name); if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); return; } @@ -2209,10 +2194,10 @@ void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, v lmp->memory->destroy(recvcounts); lmp->memory->destroy(displs); +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- gather the named atom-based entity for a subset of atoms @@ -2237,7 +2222,6 @@ void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, v Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data) { @@ -2245,20 +2229,10 @@ void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() " "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_gather_atoms_subset(void *handle, char *name, - int type, int count, - int ndata, int *ids, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { int i,j,m,offset; tagint id; @@ -2276,8 +2250,9 @@ void lammps_gather_atoms_subset(void *handle, char *name, void *vptr = lmp->atom->extract(name); if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms_subset: " - "unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_atoms_subset: " + "unknown property name"); return; } @@ -2365,10 +2340,10 @@ void lammps_gather_atoms_subset(void *handle, char *name, MPI_Allreduce(copy,data,count*ndata,MPI_DOUBLE,MPI_SUM,lmp->world); lmp->memory->destroy(copy); } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- scatter the named atom-based entity in data to all atoms @@ -2386,26 +2361,16 @@ void lammps_gather_atoms_subset(void *handle, char *name, loop over Natoms, if I own atom ID, set its values from data ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_atoms(void *handle, char * name, int type, int count, void *data) +void lammps_scatter_atoms(void *handle, char *name, int type, int count, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_scatter_atoms() " "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_scatter_atoms(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { int i,j,m,offset; // error if tags are not defined or not consecutive or no atom map @@ -2426,9 +2391,10 @@ void lammps_scatter_atoms(void *handle, char *name, void *vptr = lmp->atom->extract(name); if(vptr == nullptr) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR, "lammps_scatter_atoms: unknown property name"); - return; + return; } // copy = Natom length vector of per-atom values @@ -2490,10 +2456,10 @@ void lammps_scatter_atoms(void *handle, char *name, } } } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- scatter the named atom-based entity in data to a subset of atoms @@ -2513,29 +2479,17 @@ void lammps_scatter_atoms(void *handle, char *name, loop over Ndata, if I own atom ID, set its values from data ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_atoms_subset(void *handle, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_scatter_atoms_subset(void *handle, char *name, - int type, int count, +void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) + lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); +#else int i,j,m,offset; tagint id; @@ -2554,9 +2508,10 @@ void lammps_scatter_atoms_subset(void *handle, char *name, void *vptr = lmp->atom->extract(name); if(vptr == nullptr) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR, "lammps_scatter_atoms_subset: unknown property name"); - return; + return; } // copy = Natom length vector of per-atom values @@ -2627,10 +2582,10 @@ void lammps_scatter_atoms_subset(void *handle, char *name, } } } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) @@ -2656,26 +2611,17 @@ void lammps_scatter_atoms_subset(void *handle, char *name, loop over Nlocal to fill vector with my values Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_gather(void *ptr, char * /*name*/, int /*type*/, - int /*count*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather" - " not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else void lammps_gather(void *handle, char *name, int type, int count, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) + lmp->error->all(FLERR,"Library function lammps_gather" + " not compatible with -DLAMMPS_BIGBIG"); +#else int i,j,offset,fcid,ltype; // error if tags are not defined or not consecutive @@ -2697,49 +2643,54 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data) fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather:" + " fix does not return peratom data"); return; } if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather:" - " count != values peratom for fix"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather:" + " count != values peratom for fix"); return; } if (lmp->update->ntimestep % lmp->modify->fix[fcid]->peratom_freq) { - lmp->error->all(FLERR,"lammps_gather:" - " fix not computed at compatible time"); + if (lmp->comm->me == 0) + lmp->error->all(FLERR,"lammps_gather:" + " fix not computed at compatible time"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather:" + " count != values peratom for compute"); return; } @@ -2754,29 +2705,29 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data) // property / atom if ( (vptr == nullptr) && ((strstr(name,"d_") == name) || (strstr(name,"i_") == name)) ) { - - fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather: unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_gather: property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; else vptr = (void *) lmp->atom->dvector[fcid]; - } - if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather: unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: unknown property name"); return; } @@ -2850,10 +2801,10 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data) MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); lmp->memory->destroy(copy); } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) @@ -2879,26 +2830,17 @@ void lammps_gather(void *handle, char *name, int type, int count, void *data) loop over Nlocal to fill vector with my values Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_gather_concat(void *ptr, char * /*name*/, int /*type*/, - int /*count*/, void * /*data*/) + +void lammps_gather_concat(void *handle, char *name, int type, int count, void *data) { - LAMMPS *lmp = (LAMMPS *) ptr; + LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_gather_concat" " not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - - BEGIN_CAPTURE - { int i,offset,fcid,ltype; // error if tags are not defined or not consecutive @@ -2920,50 +2862,55 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_concat: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather_concat:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat:" + " fix does not return peratom data"); return; } if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather_concat:" - " count != values peratom for fix"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat:" + " count != values peratom for fix"); return; } if (lmp->update->ntimestep % lmp->modify->fix[fcid]->peratom_freq) { - lmp->error->all(FLERR,"lammps_gather_concat:" - " fix not computed at compatible time"); + if (lmp->comm->me == 0) + lmp->error->all(FLERR,"lammps_gather_concat:" + " fix not computed at compatible time"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_concat: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather_concat:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather_concat:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat:" + " count != values peratom for compute"); return; } @@ -2980,18 +2927,21 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_concat: " - "unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: " + "unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_gather_concat: " - "mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: " + "mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_gather_concat: " - "property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: " + "property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; @@ -3000,7 +2950,8 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data } if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_concat: unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: unknown property name"); return; } @@ -3092,10 +3043,10 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data lmp->memory->destroy(recvcounts); lmp->memory->destroy(displs); +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) @@ -3121,29 +3072,19 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data loop over Nlocal to fill vector with my values Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_gather_subset(void *ptr, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_gather_subset(void *ptr, char *name, +void lammps_gather_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data) { - LAMMPS *lmp = (LAMMPS *) ptr; + LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) + lmp->error->all(FLERR,"Library function lammps_gather_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); +#else int i,j,m,offset,fcid,ltype; tagint id; @@ -3163,50 +3104,54 @@ void lammps_gather_subset(void *ptr, char *name, fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_subset: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather_subset:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset:" + " fix does not return peratom data"); return; } + if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { lmp->error->warning(FLERR,"lammps_gather_subset:" " count != values peratom for fix"); return; } - if (lmp->update->ntimestep % lmp->modify->fix[fcid]->peratom_freq) { - lmp->error->all(FLERR,"lammps_gather_subset:" - " fix not computed at compatible time"); + if (lmp->comm->me == 0) + lmp->error->all(FLERR,"lammps_gather_subset:" + " fix not computed at compatible time"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_subset: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather_subset:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather_subset:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset:" + " count != values peratom for compute"); return; } @@ -3223,28 +3168,31 @@ void lammps_gather_subset(void *ptr, char *name, fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_subset: " - "unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: " + "unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_gather_subset: " - "mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: " + "mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_gather_subset: " - "property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: " + "property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; else vptr = (void *) lmp->atom->dvector[fcid]; - } if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_subset: " - "unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: " + "unknown property name"); return; } @@ -3360,27 +3308,16 @@ void lammps_gather_subset(void *ptr, char *name, Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_scatter(void *ptr, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) +void lammps_scatter(void *handle, char *name, int type, int count, void *data) { - LAMMPS *lmp = (LAMMPS *) ptr; + LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_scatter() " "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_scatter(void *ptr, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - - BEGIN_CAPTURE - { int i,j,m,offset,fcid,ltype; // error if tags are not defined or not consecutive or no atom map @@ -3405,43 +3342,47 @@ void lammps_scatter(void *ptr, char *name, fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_scatter:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter:" + " fix does not return peratom data"); return; } if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_scatter:" - " count != values peratom for fix"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter:" + " count != values peratom for fix"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_scatter:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_scatter:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter:" + " count != values peratom for compute"); return; } @@ -3458,15 +3399,18 @@ void lammps_scatter(void *ptr, char *name, fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter: unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_scatter: mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_scatter: property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; @@ -3475,8 +3419,9 @@ void lammps_scatter(void *ptr, char *name, } if(vptr == nullptr) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR,"lammps_scatter: unknown property name"); - return; + return; } // copy = Natom length vector of per-atom values @@ -3538,10 +3483,10 @@ void lammps_scatter(void *ptr, char *name, } } } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) @@ -3562,29 +3507,17 @@ void lammps_scatter(void *ptr, char *name, loop over Ndata, if I own atom ID, set its values from data ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_subset(void *ptr, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_scatter_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_scatter_subset(void *ptr, char *name, - int type, int count, +void lammps_scatter_subset(void *handle, char *name,int type, int count, int ndata, int *ids, void *data) { - LAMMPS *lmp = (LAMMPS *) ptr; + LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) + lmp->error->all(FLERR,"Library function lammps_scatter_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); +#else int i,j,m,offset,fcid,ltype; tagint id; @@ -3607,43 +3540,47 @@ void lammps_scatter_subset(void *ptr, char *name, fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset:" + " fix does not return peratom data"); return; } if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_scatter_subset:" - " count != values peratom for fix"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset:" + " count != values peratom for fix"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_scatter_subset:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset:" + " count != values peratom for compute"); return; } @@ -3652,37 +3589,38 @@ void lammps_scatter_subset(void *ptr, char *name, if(count==1) vptr = (void *) lmp->modify->compute[fcid]->vector_atom; else vptr = (void *) lmp->modify->compute[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset: " - "unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: " + "unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_scatter_subset: " - "mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: " + "mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_scatter_subset: " - "property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: " + "property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; else vptr = (void *) lmp->atom->dvector[fcid]; - } if(vptr == nullptr) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR,"lammps_scatter_atoms_subset: " "unknown property name"); - return; + return; } // copy = Natom length vector of per-atom values @@ -3753,10 +3691,10 @@ void lammps_scatter_subset(void *ptr, char *name, } } } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- */ @@ -3835,7 +3773,7 @@ int lammps_create_atoms(void *handle, int n, tagint *id, int *type, } if (flag) { - if (lmp->comm->me == 0) lmp->error->warning(FLERR,msg.c_str()); + if (lmp->comm->me == 0) lmp->error->warning(FLERR,msg); return -1; } @@ -3926,8 +3864,8 @@ int lammps_create_atoms(void *handle, int n, tagint *id, int *type, * \param request request index that specifies which neighbor list should be * returned, in case there are multiple neighbor lists requests * for the found pair style - * \return return neighbor list index if found, otherwise -1 - */ + * \return return neighbor list index if found, otherwise -1 */ + int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub, int request) { LAMMPS * lmp = (LAMMPS *) handle; Pair* pair = lmp->force->pair_match(style, exact, nsub); @@ -3954,9 +3892,9 @@ int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub, * \param id Identifier of fix instance * \param request request index that specifies which request should be returned, * in case there are multiple neighbor lists for this fix - * \return return neighbor list index if found, otherwise -1 - */ -int lammps_find_fix_neighlist(void* handle, char * id, int request) { + * \return return neighbor list index if found, otherwise -1 */ + +int lammps_find_fix_neighlist(void* handle, char *id, int request) { LAMMPS * lmp = (LAMMPS *) handle; Fix* fix = nullptr; const int nfix = lmp->modify->nfix; @@ -3991,9 +3929,9 @@ int lammps_find_fix_neighlist(void* handle, char * id, int request) { * \param id Identifier of fix instance * \param request request index that specifies which request should be returned, * in case there are multiple neighbor lists for this fix - * \return return neighbor list index if found, otherwise -1 - */ -int lammps_find_compute_neighlist(void* handle, char * id, int request) { + * \return return neighbor list index if found, otherwise -1 */ + +int lammps_find_compute_neighlist(void* handle, char *id, int request) { LAMMPS * lmp = (LAMMPS *) handle; Compute* compute = nullptr; const int ncompute = lmp->modify->ncompute; @@ -4029,7 +3967,7 @@ int lammps_find_compute_neighlist(void* handle, char * id, int request) { * \return return number of entries in neighbor list, -1 if idx is * not a valid index */ -int lammps_neighlist_num_elements(void * handle, int idx) { +int lammps_neighlist_num_elements(void *handle, int idx) { LAMMPS * lmp = (LAMMPS *) handle; Neighbor * neighbor = lmp->neighbor; @@ -4052,10 +3990,9 @@ int lammps_neighlist_num_elements(void * handle, int idx) { * \param[out] iatom local atom index (i.e. in the range [0, nlocal + nghost), -1 if invalid idx or element value * \param[out] numneigh number of neighbors of atom iatom or 0 - * \param[out] neighbors pointer to array of neighbor atom local indices or - * NULL - */ -void lammps_neighlist_element_neighbors(void * handle, int idx, int element, int * iatom, int * numneigh, int ** neighbors) { + * \param[out] neighbors pointer to array of neighbor atom local indices or NULL */ + +void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom, int *numneigh, int **neighbors) { LAMMPS * lmp = (LAMMPS *) handle; Neighbor * neighbor = lmp->neighbor; *iatom = -1; diff --git a/src/library.h b/src/library.h index ebfceaa8b3..a38ea2dc82 100644 --- a/src/library.h +++ b/src/library.h @@ -171,11 +171,11 @@ int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, * Library functions for accessing neighbor lists * ---------------------------------------------------------------------- */ -int lammps_find_pair_neighlist(void*, char *, int, int, int); -int lammps_find_fix_neighlist(void*, char *, int); -int lammps_find_compute_neighlist(void*, char *, int); -int lammps_neighlist_num_elements(void*, int); -void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** ); +int lammps_find_pair_neighlist(void *handle, char *style, int exact, int nsub, int request); +int lammps_find_fix_neighlist(void *handle, char *id, int request); +int lammps_find_compute_neighlist(void *handle, char *id, int request); +int lammps_neighlist_num_elements(void *handle, int idx); +void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom, int *numneigh, int **neighbors); /* ---------------------------------------------------------------------- * Library functions for retrieving configuration information From 5ff0dbb431351dd45db7cb61f67d77d4a41f8007 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Oct 2020 15:36:58 -0400 Subject: [PATCH 038/195] step version strings for next patch release (and stable release candidate) --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 970da8c313..3b43a6f4f1 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "9 October 2020" "2020-10-09" +.TH LAMMPS "22 October 2020" "2020-10-22" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index ac8a6a9d6a..388ed5f3be 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "9 Oct 2020" +#define LAMMPS_VERSION "22 Oct 2020" From 9bc3ccd49ae169c64f6d8bf9d5d879665699a831 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Oct 2020 15:45:24 -0400 Subject: [PATCH 039/195] fix misplaced "#endif" --- src/library.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/library.cpp b/src/library.cpp index 4ef673404e..c149094461 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -3280,10 +3280,10 @@ void lammps_gather_subset(void *handle, char *name, MPI_Allreduce(copy,data,count*ndata,MPI_DOUBLE,MPI_SUM,lmp->world); lmp->memory->destroy(copy); } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) From ef048cad5571da44280fd17d3f06ff58b26b1ca3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Oct 2020 16:03:42 -0600 Subject: [PATCH 040/195] Add extra global DOFs for Kokkos minimize --- src/KOKKOS/min_cg_kokkos.cpp | 17 ++++++++++ src/KOKKOS/min_kokkos.cpp | 6 +--- src/KOKKOS/min_linesearch_kokkos.cpp | 47 ++++++++++++++++++++++++++-- src/KOKKOS/min_linesearch_kokkos.h | 3 ++ 4 files changed, 65 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp index 23954705ef..cf804c0a28 100644 --- a/src/KOKKOS/min_cg_kokkos.cpp +++ b/src/KOKKOS/min_cg_kokkos.cpp @@ -67,6 +67,8 @@ int MinCGKokkos::iterate(int maxiter) l_g[i] = l_fvec[i]; }); } + if (nextra_global) + for (int i = 0; i < nextra_global; i++) hextra[i] = gextra[i] = fextra[i]; gg = fnorm_sqr(); @@ -111,6 +113,11 @@ int MinCGKokkos::iterate(int maxiter) dot[0] = sdot.d0; dot[1] = sdot.d1; MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) { + dotall[0] += fextra[i]*fextra[i]; + dotall[1] += fextra[i]*gextra[i]; + } fdotf = 0.0; if (update->ftol > 0.0) { @@ -142,6 +149,11 @@ int MinCGKokkos::iterate(int maxiter) l_h[i] = l_g[i] + beta*l_h[i]; }); } + if (nextra_global) + for (int i = 0; i < nextra_global; i++) { + gextra[i] = fextra[i]; + hextra[i] = gextra[i] + beta*hextra[i]; + } // reinitialize CG if new search direction h is not downhill @@ -159,6 +171,9 @@ int MinCGKokkos::iterate(int maxiter) } dot[0] = dot_0; MPI_Allreduce(dot,dotall,1,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) + dotall[0] += gextra[i]*hextra[i]; if (dotall[0] <= 0.0) { // local variables for lambda capture @@ -169,6 +184,8 @@ int MinCGKokkos::iterate(int maxiter) Kokkos::parallel_for(nvec, LAMMPS_LAMBDA(const int& i) { l_h[i] = l_g[i]; }); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) hextra[i] = gextra[i]; } // output for thermo, dump, restart files diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index 759b00976f..2c8505cf4f 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -353,11 +353,7 @@ void MinKokkos::setup_minimal(int flag) void MinKokkos::run(int n) { - if (nextra_global) - error->all(FLERR,"Cannot yet use extra global DOFs (e.g. fix box/relax) " - "with Kokkos minimize"); - - if (nextra_global || nextra_atom) + if (nextra_atom) error->all(FLERR,"Cannot yet use extra atom DOFs (e.g. USER-AWPMD and USER-EFF packages) " "with Kokkos minimize"); diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp index 4306a5bd3b..05d2c15b5c 100644 --- a/src/KOKKOS/min_linesearch_kokkos.cpp +++ b/src/KOKKOS/min_linesearch_kokkos.cpp @@ -24,6 +24,7 @@ #include "output.h" #include "pair.h" #include "thermo.h" +#include "modify.h" #include @@ -56,9 +57,9 @@ MinLineSearchKokkos::MinLineSearchKokkos(LAMMPS *lmp) : MinKokkos(lmp) MinLineSearchKokkos::~MinLineSearchKokkos() { - + delete [] gextra; + delete [] hextra; } - /* ---------------------------------------------------------------------- */ void MinLineSearchKokkos::init() @@ -79,6 +80,13 @@ void MinLineSearchKokkos::setup_style() fix_minimize_kk->add_vector_kokkos(); fix_minimize_kk->add_vector_kokkos(); fix_minimize_kk->add_vector_kokkos(); + + // memory for g,h for extra global dof, fix stores x0 + + if (nextra_global) { + gextra = new double[nextra_global]; + hextra = new double[nextra_global]; + } } /* ---------------------------------------------------------------------- @@ -185,6 +193,8 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) },fdothme); } MPI_Allreduce(&fdothme,&fdothall,1,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) fdothall += fextra[i]*hextra[i]; if (output->thermo->normflag) fdothall /= atom->natoms; if (fdothall <= 0.0) return DOWNHILL; @@ -210,6 +220,12 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) } MPI_Allreduce(&hme,&hmaxall,1,MPI_DOUBLE,MPI_MAX,world); alphamax = MIN(ALPHA_MAX,dmax/hmaxall); + if (nextra_global) { + double alpha_extra = modify->max_alpha(hextra); + alphamax = MIN(alphamax,alpha_extra); + for (int i = 0; i < nextra_global; i++) + hmaxall = MAX(hmaxall,fabs(hextra[i])); + } if (hmaxall == 0.0) return ZEROFORCE; @@ -226,6 +242,7 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) l_x0[i] = l_xvec[i]; }); } + if (nextra_global) modify->min_store(); // backtrack with alpha until energy decrease is sufficient // or until get to small energy change, then perform quadratic projection @@ -265,6 +282,12 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) dot[1] = sdot.d1; MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) { + for (int i = 0; i < nextra_global; i++) { + dotall[0] += fextra[i]*fextra[i]; + dotall[1] += fextra[i]*hextra[i]; + } + } ff = dotall[0]; fh = dotall[1]; if (output->thermo->normflag) { @@ -290,6 +313,10 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) if (relerr <= QUADRATIC_TOL && alpha0 > 0.0 && alpha0 < alphamax) { ecurrent = alpha_step(alpha0,1); if (ecurrent - eoriginal < EMACH) { + if (nextra_global) { + int itmp = modify->min_reset_ref(); + if (itmp) ecurrent = energy_force(1); + } return 0; } } @@ -299,8 +326,13 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) de_ideal = -BACKTRACK_SLOPE*alpha*fdothall; de = ecurrent - eoriginal; - if (de <= de_ideal) + if (de <= de_ideal) { + if (nextra_global) { + int itmp = modify->min_reset_ref(); + if (itmp) ecurrent = energy_force(1); + } return 0; + } // save previous state @@ -328,6 +360,7 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag) { // reset to starting point + if (nextra_global) modify->min_step(0.0,hextra); atomKK->k_x.clear_sync_state(); // ignore if host positions since device // positions will be reset below { @@ -344,6 +377,8 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag) // step forward along h if (alpha > 0.0) { + if (nextra_global) modify->min_step(alpha,hextra); + // local variables for lambda capture auto l_xvec = xvec; @@ -389,6 +424,12 @@ double MinLineSearchKokkos::compute_dir_deriv(double &ff) dot[1] = sdot.d1; MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) { + for (int i = 0; i < nextra_global; i++) { + dotall[0] += fextra[i]*fextra[i]; + dotall[1] += fextra[i]*hextra[i]; + } + } ff = dotall[0]; fh = dotall[1]; diff --git a/src/KOKKOS/min_linesearch_kokkos.h b/src/KOKKOS/min_linesearch_kokkos.h index 70df13d1e7..43336335b1 100644 --- a/src/KOKKOS/min_linesearch_kokkos.h +++ b/src/KOKKOS/min_linesearch_kokkos.h @@ -56,6 +56,9 @@ class MinLineSearchKokkos : public MinKokkos { DAT::t_ffloat_1d g; // old gradient vector DAT::t_ffloat_1d h; // search direction vector + double *gextra; // g,h for extra global dof, x0 is stored by fix + double *hextra; + typedef int (MinLineSearchKokkos::*FnPtr)(double, double &); FnPtr linemin; int linemin_quadratic(double, double &); From 8854e7b8de80d6745f5130b8ab3c15dd3cb6bc0a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 00:20:15 -0400 Subject: [PATCH 041/195] Add desktop integration for LAMMPS shell --- cmake/Modules/Tools.cmake | 2 ++ .../icons/hicolor/128x128/apps/lammps.png | Bin 0 -> 39487 bytes .../icons/hicolor/16x16/apps/lammps.png | Bin 0 -> 15340 bytes .../icons/hicolor/22x22/apps/lammps.png | Bin 0 -> 15821 bytes .../icons/hicolor/32x32/apps/lammps.png | Bin 0 -> 16813 bytes .../icons/hicolor/48x48/apps/lammps.png | Bin 0 -> 19588 bytes .../icons/hicolor/64x64/apps/lammps.png | Bin 0 -> 22655 bytes tools/lammps-shell/lammps-shell.desktop | 10 ++++++++++ 8 files changed, 12 insertions(+) create mode 100644 tools/lammps-shell/icons/hicolor/128x128/apps/lammps.png create mode 100644 tools/lammps-shell/icons/hicolor/16x16/apps/lammps.png create mode 100644 tools/lammps-shell/icons/hicolor/22x22/apps/lammps.png create mode 100644 tools/lammps-shell/icons/hicolor/32x32/apps/lammps.png create mode 100644 tools/lammps-shell/icons/hicolor/48x48/apps/lammps.png create mode 100644 tools/lammps-shell/icons/hicolor/64x64/apps/lammps.png create mode 100644 tools/lammps-shell/lammps-shell.desktop diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index d033681c79..ad7c021e6e 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -41,6 +41,8 @@ if(BUILD_LAMMPS_SHELL) endif() target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::READLINE) install(TARGETS lammps-shell EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR}) + install(DIRECTORY icons DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/) + install(FILES lammps-shell.desktop DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications/) endif() diff --git a/tools/lammps-shell/icons/hicolor/128x128/apps/lammps.png b/tools/lammps-shell/icons/hicolor/128x128/apps/lammps.png new file mode 100644 index 0000000000000000000000000000000000000000..bfbeb479785b4d9e9d84627579e6cfcff036dee5 GIT binary patch literal 39487 zcmW(+1yqx58-7POLqL!mlSb)MYBU1Up-8v1pma>iQA&3s-2&318$`Ohq`T|i_n)0@ 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f=%f; test -n \"$f\" && d=`dirname \$f` && cd \$d; LC_ALL=C lammps-shell \$f" +Name=The LAMMPS Shell +Terminal=true +GenericName=MD Simulator +Keywords=MD Simulation;LAMMPS;Molecular Dynamics;N-Body +Icon=lammps From 3242cd5d31ff0a06a0fbf29973334a53f97dac9b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 00:29:48 -0400 Subject: [PATCH 042/195] mention desktop file and icons in README --- tools/lammps-shell/README | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/tools/lammps-shell/README b/tools/lammps-shell/README index 549f8a3343..d5d050c417 100644 --- a/tools/lammps-shell/README +++ b/tools/lammps-shell/README @@ -162,14 +162,14 @@ is. File extension association """""""""""""""""""""""""" -Since the LAMMPS shell (unlike the regular LAMMPS executable) does not -exit when an input file is passed on the command line with the "-in" or -"-i" flag (the behavior is like for "python -i "), it makes -the LAMMPS shell suitable for associating it with input files based on -their filename extension (e.g. ".lmp"). Since "lammps-shell" is a -console application, you have to run it inside a terminal program with a -command line like this: - - xterm -title "LAMMPS Shell" -e /path/to/lammps-shell -i in.file.lmp +The LAMMPS shell (unlike the regular LAMMPS executable) does not +exit when an input file is passed on the command line, which can be +either with the "-in" or "-i" flag (the behavior is like for +"python -i ") or as the first argument without a flag. +Thus the LAMMPS shell is suitable for associating it with input files +based on their filename extension (e.g. ".lmp"). Since "lammps-shell" +is a console application, you have to run it inside a terminal program. +A "lammps-shell.desktop" and suitable icon files are provided, so that +it can be integrated into compatible desktop environments. From aa15f221d45c4d9c9c18dc8e5554eb748b45d7e6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 02:21:58 -0400 Subject: [PATCH 043/195] add missing "boff" keyword --- doc/src/molecule.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 7b316b9d24..a6bd192aba 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -79,9 +79,9 @@ make it easy to use the same molecule file in different molecule templates or in different simulations. You can specify the same file multiple times with different optional keywords. -The *offset*\ , *toff*\ , *aoff*\ , *doff*\ , *ioff* keywords add the -specified offset values to the atom types, bond types, angle types, -dihedral types, and/or improper types as they are read from the +The *offset*\ , *toff*\ , *boff*\ , *aoff*\ , *doff*\ , *ioff* keywords +add the specified offset values to the atom types, bond types, angle +types, dihedral types, and/or improper types as they are read from the molecule file. E.g. if *toff* = 2, and the file uses atom types 1,2,3, then each created molecule will have atom types 3,4,5. For the *offset* keyword, all five offset values must be specified, but From 39da827a2d5c570a06df7dc2f25aabc14739fd23 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 02:24:11 -0400 Subject: [PATCH 044/195] correct formatting style for keywords block --- doc/src/create_atoms.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 4239933721..26da54573a 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -28,7 +28,7 @@ Syntax * zero or more keyword/value pairs may be appended * keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *rotate* or *units* - .. code-block:: LAMMPS + .. parsed-literal:: *mol* value = template-ID seed template-ID = ID of molecule template specified in a separate :doc:`molecule ` command From 114f039a68658e323f4bc3c8ee5354add307b76c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 04:20:40 -0400 Subject: [PATCH 045/195] must not check for compatible dump frequency when using write_dump --- src/dump_dcd.cpp | 19 +++++++++++-------- 1 file changed, 11 insertions(+), 8 deletions(-) diff --git a/src/dump_dcd.cpp b/src/dump_dcd.cpp index 466bea9fa5..3bbf929845 100644 --- a/src/dump_dcd.cpp +++ b/src/dump_dcd.cpp @@ -97,16 +97,19 @@ void DumpDCD::init_style() error->all(FLERR,"Dump dcd requires sorting by atom ID"); // check that dump frequency has not changed and is not a variable + // but only when not being called from the "write_dump" command. - int idump; - for (idump = 0; idump < output->ndump; idump++) - if (strcmp(id,output->dump[idump]->id) == 0) break; - if (output->every_dump[idump] == 0) - error->all(FLERR,"Cannot use variable every setting for dump dcd"); + if (strcmp(id,"WRITE_DUMP") != 0) { + int idump; + for (idump = 0; idump < output->ndump; idump++) + if (strcmp(id,output->dump[idump]->id) == 0) break; + if (output->every_dump[idump] == 0) + error->all(FLERR,"Cannot use variable every setting for dump dcd"); - if (nevery_save == 0) nevery_save = output->every_dump[idump]; - else if (nevery_save != output->every_dump[idump]) - error->all(FLERR,"Cannot change dump_modify every for dump dcd"); + if (nevery_save == 0) nevery_save = output->every_dump[idump]; + else if (nevery_save != output->every_dump[idump]) + error->all(FLERR,"Cannot change dump_modify every for dump dcd"); + } } /* ---------------------------------------------------------------------- */ From e3ecb6ccc4baaa515249df6106eef9f4dd9fe4c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 04:21:15 -0400 Subject: [PATCH 046/195] must nullify "readers" array, so there is no crash when deleting it later --- src/read_dump.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/read_dump.cpp b/src/read_dump.cpp index b64ce8b901..925760da6a 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -231,6 +231,10 @@ void ReadDump::setup_reader(int narg, char **arg) readers = new Reader*[nreader]; nsnapatoms = new bigint[nreader]; + for (int i=0; i < nreader; ++i) { + readers[i] = nullptr; + nsnapatoms[i] = 0; + } // create Nreader reader classes per reader // match readerstyle to options in style_reader.h From 30c050fda771702e4c0516b216987a1383c173a4 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 23 Oct 2020 08:36:48 -0600 Subject: [PATCH 047/195] Add missing global DOF calls --- src/KOKKOS/min_kokkos.cpp | 41 ++++++++++++++++++++++++++------------- 1 file changed, 27 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index 2c8505cf4f..64da148181 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -75,12 +75,11 @@ void MinKokkos::init() void MinKokkos::setup(int flag) { if (comm->me == 0 && screen) { - fprintf(screen,"Setting up %s style minimization ...\n", - update->minimize_style); + fmt::print(screen,"Setting up {} style minimization ...\n", + update->minimize_style); if (flag) { - fprintf(screen," Unit style : %s\n", update->unit_style); - fprintf(screen," Current step : " BIGINT_FORMAT "\n", - update->ntimestep); + fmt::print(screen," Unit style : {}\n", update->unit_style); + fmt::print(screen," Current step : {}\n", update->ntimestep); timer->print_timeout(screen); } } @@ -115,7 +114,7 @@ void MinKokkos::setup(int flag) bigint ndofme = 3 * static_cast(atom->nlocal); for (int m = 0; m < nextra_atom; m++) - ndofme += extra_peratom[m]*atom->nlocal; + ndofme += extra_peratom[m]*static_cast(atom->nlocal); MPI_Allreduce(&ndofme,&ndoftotal,1,MPI_LMP_BIGINT,MPI_SUM,world); ndoftotal += nextra_global; @@ -174,7 +173,6 @@ void MinKokkos::setup(int flag) atomKK->sync(force->pair->execution_space,force->pair->datamask_read); force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); - timer->stamp(Timer::PAIR); } else if (force->pair) force->pair->compute_dummy(eflag,vflag); @@ -199,16 +197,14 @@ void MinKokkos::setup(int flag) force->improper->compute(eflag,vflag); atomKK->modified(force->improper->execution_space,force->improper->datamask_modify); } - timer->stamp(Timer::BOND); } - if(force->kspace) { + if (force->kspace) { force->kspace->setup(); if (kspace_compute_flag) { atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); force->kspace->compute(eflag,vflag); atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); - timer->stamp(Timer::KSPACE); } else force->kspace->compute_dummy(eflag,vflag); } @@ -284,7 +280,6 @@ void MinKokkos::setup_minimal(int flag) atomKK->sync(force->pair->execution_space,force->pair->datamask_read); force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); - timer->stamp(Timer::PAIR); } else if (force->pair) force->pair->compute_dummy(eflag,vflag); @@ -309,16 +304,14 @@ void MinKokkos::setup_minimal(int flag) force->improper->compute(eflag,vflag); atomKK->modified(force->improper->execution_space,force->improper->datamask_modify); } - timer->stamp(Timer::BOND); } - if(force->kspace) { + if (force->kspace) { force->kspace->setup(); if (kspace_compute_flag) { atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); force->kspace->compute(eflag,vflag); atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); - timer->stamp(Timer::KSPACE); } else force->kspace->compute_dummy(eflag,vflag); } @@ -510,6 +503,12 @@ double MinKokkos::energy_force(int resetflag) timer->stamp(Timer::COMM); } + // update per-atom minimization variables stored by pair styles + + if (nextra_atom) + for (int m = 0; m < nextra_atom; m++) + requestor[m]->min_xf_get(m); + // fixes that affect minimization if (modify->n_min_post_force) { @@ -598,6 +597,10 @@ double MinKokkos::fnorm_sqr() double norm2_sqr = 0.0; MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) + norm2_sqr += fextra[i]*fextra[i]; + return norm2_sqr; } @@ -622,6 +625,10 @@ double MinKokkos::fnorm_inf() double norm_inf = 0.0; MPI_Allreduce(&local_norm_inf,&norm_inf,1,MPI_DOUBLE,MPI_MAX,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) + norm_inf = MAX(fextra[i]*fextra[i],norm_inf); + return norm_inf; } @@ -647,5 +654,11 @@ double MinKokkos::fnorm_max() double norm_max = 0.0; MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world); + if (nextra_global) { + for (int i = 0; i < nextra_global; i+=3) { + double fdotf = fextra[i]*fextra[i]; + norm_max = MAX(fdotf,norm_max); + } + } return norm_max; } From 9543ff02c6d33e55fa228d483b3d2b57d2545916 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 23 Oct 2020 08:49:53 -0600 Subject: [PATCH 048/195] Fix memory issue --- src/KOKKOS/min_linesearch_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp index 05d2c15b5c..5b81a40485 100644 --- a/src/KOKKOS/min_linesearch_kokkos.cpp +++ b/src/KOKKOS/min_linesearch_kokkos.cpp @@ -51,6 +51,7 @@ MinLineSearchKokkos::MinLineSearchKokkos(LAMMPS *lmp) : MinKokkos(lmp) { searchflag = 1; atomKK = (AtomKokkos *) atom; + gextra = hextra = nullptr; } /* ---------------------------------------------------------------------- */ From ceaaf149eb095e65491855895cac39695807c36e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 23 Oct 2020 08:53:53 -0600 Subject: [PATCH 049/195] Whitespace cleanup --- src/KOKKOS/min_linesearch_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp index 5b81a40485..7863a17a43 100644 --- a/src/KOKKOS/min_linesearch_kokkos.cpp +++ b/src/KOKKOS/min_linesearch_kokkos.cpp @@ -61,6 +61,7 @@ MinLineSearchKokkos::~MinLineSearchKokkos() delete [] gextra; delete [] hextra; } + /* ---------------------------------------------------------------------- */ void MinLineSearchKokkos::init() From 5c98eeec1bdd3ba620b85c37b1f5c3ae48c8ca5d Mon Sep 17 00:00:00 2001 From: "Ronald E. Miller" Date: Fri, 23 Oct 2020 11:25:35 -0400 Subject: [PATCH 050/195] remove strtok dependency --- src/KIM/kim_interactions.cpp | 10 ++-------- 1 file changed, 2 insertions(+), 8 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 349beaf26b..b6a1ed6f47 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -251,7 +251,6 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con int nocomment; auto words = utils::split_words(input_line); - char *species1, *species2, *the_rest; std::string key = words[1]; std::string filename = words[2]; std::vector species(words.begin()+3,words.end()); @@ -285,16 +284,11 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con if(nocomment) { words = utils::split_words(line); if (key == "pair") { - ptr=line; - species1 = strtok(ptr," \t"); - species2 = strtok(NULL," \t"); - the_rest = strtok(NULL,"\n"); - - for (int ia = 0; ia < atom->ntypes; ++ia) { + for (int ia = 0; ia < atom->ntypes; ++ia) { for (int ib = ia; ib < atom->ntypes; ++ib) if (((species[ia] == words[0]) && (species[ib] == words[1])) || ((species[ib] == words[0]) && (species[ia] == words[1]))) - input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,the_rest)); + input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,fmt::join(words.begin()+2,words.end()," "))); } } else if (key == "charge") { for (int ia = 0; ia < atom->ntypes; ++ia) From c51d2a286a79288c5563f28b20a6afb275515c42 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 20:06:21 -0400 Subject: [PATCH 051/195] call resource compiler to include icon files into LAMMPS shell on Windows --- cmake/Modules/Tools.cmake | 11 ++++++++++- tools/lammps-shell/icons/lammps.ico | Bin 0 -> 209266 bytes tools/lammps-shell/icons/lmpfile.ico | Bin 0 -> 190289 bytes tools/lammps-shell/lmpicons.rc | 2 ++ 4 files changed, 12 insertions(+), 1 deletion(-) create mode 100644 tools/lammps-shell/icons/lammps.ico create mode 100644 tools/lammps-shell/icons/lmpfile.ico create mode 100644 tools/lammps-shell/lmpicons.rc diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index ad7c021e6e..efb3876468 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -34,7 +34,16 @@ if(BUILD_LAMMPS_SHELL) if(NOT LAMMPS_EXCEPTIONS) message(WARNING "The LAMMPS shell needs LAMMPS_EXCEPTIONS enabled for full functionality") endif() - add_executable(lammps-shell ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.cpp) + + # include resource compiler to embed icons into the executable on Windows + if(CMAKE_SYSTEM_NAME STREQUAL "Windows") + enable_language(RC) + set(ICON_RC_FILE ${LAMMPS_TOOLS_DIR}/lammps-shell/lmpicons.rc) + endif() + + add_executable(lammps-shell ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.cpp ${ICON_RC_FILE}) + target_include_directories(lammps-shell PRIVATE ${LAMMPS_TOOLS_DIR}/lammps-shell) + # workaround for broken readline 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23 Oct 2020 20:12:03 -0400 Subject: [PATCH 052/195] add utils::path_dirname() to complement utils::path_basename() --- src/utils.cpp | 16 ++++++++++++++++ src/utils.h | 7 +++++++ unittest/utils/test_utils.cpp | 15 +++++++++++++++ 3 files changed, 38 insertions(+) diff --git a/src/utils.cpp b/src/utils.cpp index 40fc87ca01..5ae76ed00d 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -772,6 +772,22 @@ std::string utils::path_basename(const std::string &path) { return path.substr(start); } +/* ---------------------------------------------------------------------- + Return only the leading part of a path, return just the directory +------------------------------------------------------------------------- */ + +std::string utils::path_dirname(const std::string &path) { +#if defined(_WIN32) + size_t start = path.find_last_of("/\\"); +#else + size_t start = path.find_last_of("/"); +#endif + + if (start == std::string::npos) return "."; + + return path.substr(0,start); +} + /* ---------------------------------------------------------------------- join two paths ------------------------------------------------------------------------- */ diff --git a/src/utils.h b/src/utils.h index 7515f1f21b..52f7933caf 100644 --- a/src/utils.h +++ b/src/utils.h @@ -291,6 +291,13 @@ namespace LAMMPS_NS { std::string path_basename(const std::string &path); + /** Return the directory part of a path. Return "." if empty + * + * \param path file path + * \return directory name */ + + std::string path_dirname(const std::string &path); + /** Join two pathname segments * * This uses the forward slash '/' character unless LAMMPS is compiled diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 796ce0f8c7..2c3da7b9df 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -525,11 +525,26 @@ TEST(Utils, path_basename) { #if defined(_WIN32) ASSERT_THAT(utils::path_basename("c:\\parent\\folder\\filename"), Eq("filename")); + ASSERT_THAT(utils::path_basename("folder\\"), Eq("")); + ASSERT_THAT(utils::path_basename("c:/parent/folder/filename"), Eq("filename")); #else ASSERT_THAT(utils::path_basename("/parent/folder/filename"), Eq("filename")); + ASSERT_THAT(utils::path_basename("/parent/folder/"), Eq("")); #endif } +TEST(Utils, path_dirname) +{ +#if defined(_WIN32) + ASSERT_THAT(utils::path_dirname("c:/parent/folder/filename"), Eq("c:/parent/folder")); + ASSERT_THAT(utils::path_dirname("c:\\parent\\folder\\filename"), Eq("c:\\parent\\folder")); + ASSERT_THAT(utils::path_dirname("c:filename"), Eq(".")); +#else + ASSERT_THAT(utils::path_dirname("/parent/folder/filename"), Eq("/parent/folder")); +#endif + ASSERT_THAT(utils::path_dirname("filename"), Eq(".")); +} + TEST(Utils, getsyserror) { #if defined(__linux__) From 1382559dbe353ffb8361753c3d9d69d8c8c48a86 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 20:42:24 -0400 Subject: [PATCH 053/195] adapt behavior of lammps-shell when passing filename without -in/-i flag To better handle the case of file association. We now split the path into a directory and basename string and change the current working directory to that directory and read the file with the basename. This simplifies the .desktop file and makes the LAMMPS shell behave as expected on Windows, too. --- tools/lammps-shell/lammps-shell.cpp | 10 ++++++---- tools/lammps-shell/lammps-shell.desktop | 2 +- 2 files changed, 7 insertions(+), 5 deletions(-) diff --git a/tools/lammps-shell/lammps-shell.cpp b/tools/lammps-shell/lammps-shell.cpp index b2c8137aba..03edcdc58a 100644 --- a/tools/lammps-shell/lammps-shell.cpp +++ b/tools/lammps-shell/lammps-shell.cpp @@ -719,10 +719,12 @@ int main(int argc, char **argv) // handle the special case where the first argument is not a flag but a file // this happens for example when using file type associations on Windows. // in this case we save the pointer and remove it from argv. - char *input_file = nullptr; + // we also get the directory name and switch to that folder + std::string input_file; if ((argc > 1) && (argv[1][0] != '-')) { --argc; - input_file = argv[1]; + input_file = utils::path_basename(argv[1]); + chdir(utils::path_dirname(input_file).c_str()); for (int i = 1; i < argc; ++i) argv[i] = argv[i+1]; } @@ -733,8 +735,8 @@ int main(int argc, char **argv) init_commands(); // pre-load an input file that was provided on the command line - if (input_file) { - lammps_file(lmp, input_file); + if (!input_file.empty()) { + lammps_file(lmp, input_file.c_str()); } else { for (int i = 0; i < argc; ++i) { if ((strcmp(argv[i], "-in") == 0) || (strcmp(argv[i], "-i") == 0)) { diff --git a/tools/lammps-shell/lammps-shell.desktop b/tools/lammps-shell/lammps-shell.desktop index 2804ca18bb..67675c8f22 100644 --- a/tools/lammps-shell/lammps-shell.desktop +++ b/tools/lammps-shell/lammps-shell.desktop @@ -2,7 +2,7 @@ Version=1.0 Type=Application Categories=Science;Engineering; -Exec=/bin/sh -c "echo -e -n \"\033]0;The LAMMPS Shell\007\"; f=%f; test -n \"$f\" && d=`dirname \$f` && cd \$d; LC_ALL=C lammps-shell \$f" +Exec=/bin/sh -c "echo -e -n \"\033]0;The LAMMPS Shell\007\"; LC_ALL=C lammps-shell %f" Name=The LAMMPS Shell Terminal=true GenericName=MD Simulator From b4f1779b62b41eb62fce3798c428b39e57d25ba6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 21:04:45 -0400 Subject: [PATCH 054/195] reformat with clang-format --- tools/lammps-shell/lammps-shell.cpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/tools/lammps-shell/lammps-shell.cpp b/tools/lammps-shell/lammps-shell.cpp index 03edcdc58a..7ace6d6819 100644 --- a/tools/lammps-shell/lammps-shell.cpp +++ b/tools/lammps-shell/lammps-shell.cpp @@ -563,7 +563,7 @@ static int help_cmd() "in the current working directory and - if present - this file will be\n" "read at the beginning of the next session of the LAMMPS shell.\n\n" "Additional information is at https://packages.lammps.org/lammps-shell.html\n\n"; - return 0; + return 0; } static int shell_end() @@ -681,7 +681,7 @@ int main(int argc, char **argv) // switch to the user's documents directory. Avoid buffer overflow // and skip this step if the path is too long for our buffer. if (getcwd(buf, buflen)) { - if ((strstr(buf, "System32") || strstr(buf, "system32"))) { + if ((strstr(buf, "System32") || strstr(buf, "system32"))) { char *drive = getenv("HOMEDRIVE"); char *path = getenv("HOMEPATH"); buf[0] = '\0'; @@ -725,7 +725,8 @@ int main(int argc, char **argv) --argc; input_file = utils::path_basename(argv[1]); chdir(utils::path_dirname(input_file).c_str()); - for (int i = 1; i < argc; ++i) argv[i] = argv[i+1]; + for (int i = 1; i < argc; ++i) + argv[i] = argv[i + 1]; } lmp = lammps_open_no_mpi(argc, argv, nullptr); @@ -736,7 +737,7 @@ int main(int argc, char **argv) // pre-load an input file that was provided on the command line if (!input_file.empty()) { - lammps_file(lmp, input_file.c_str()); + lammps_file(lmp, input_file.c_str()); } else { for (int i = 0; i < argc; ++i) { if ((strcmp(argv[i], "-in") == 0) || (strcmp(argv[i], "-i") == 0)) { From c62ddaa4a246200c26e7bca52fbf834be1b0d7a4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 21:10:41 -0400 Subject: [PATCH 055/195] remove pre-box check so that atom style template can work --- doc/src/molecule.rst | 4 +--- src/molecule.cpp | 3 --- 2 files changed, 1 insertion(+), 6 deletions(-) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index a6bd192aba..dd6a1aa49f 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -484,9 +484,7 @@ of SHAKE clusters. Restrictions """""""""""" -This command must come after the simulation box is define by a -:doc:`read_data `, :doc:`read_restart `, or -:doc:`create_box ` command. +None Related commands """""""""""""""" diff --git a/src/molecule.cpp b/src/molecule.cpp index b4f16525e9..f48eb7f44c 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -55,9 +55,6 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : if (index >= narg) error->all(FLERR,"Illegal molecule command"); - if (domain->box_exist == 0) - error->all(FLERR,"Molecule command before simulation box is defined"); - int n = strlen(arg[0]) + 1; id = new char[n]; strcpy(id,arg[0]); From 3bf081745d5583d42a5472fb6675d6261651cd2f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 21:50:04 -0400 Subject: [PATCH 056/195] add missing velocity comm ids --- src/MOLECULE/atom_vec_template.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 647259a86f..3b05a9a139 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -44,7 +44,7 @@ AtomVecTemplate::AtomVecTemplate(LAMMPS *lmp) : AtomVec(lmp) fields_restart = (char *) "molecule molindex molatom"; fields_create = (char *) "molecule molindex molatom"; fields_data_atom = (char *) "id molecule molindex molatom type x"; - fields_data_vel = (char *) ""; + fields_data_vel = (char *) "id v"; setup_fields(); } From 23e2a4af00d0cb29133132d18b2c8e77e1329367 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 21:50:18 -0400 Subject: [PATCH 057/195] use symbolic constant --- src/atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atom.cpp b/src/atom.cpp index 0e63fc3fdf..9a2bc75f06 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1910,7 +1910,7 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, onemol->avec_body->set_quat(ilocal,onemol->quat_external); } - if (molecular != 1) return; + if (molecular != Atom::MOLECULAR) return; // add bond topology info // for molecular atom styles, but not atom style template From 9e0062a9ef979d8e4d4ccfdac2afd34206964053 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 21:50:38 -0400 Subject: [PATCH 058/195] we have a new map style when using atom style template --- src/info.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index 6deac6b84f..823832123c 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -109,7 +109,7 @@ static const char *varstyles[] = { "index", "loop", "world", "universe", "uloop", "string", "getenv", "file", "atomfile", "format", "equal", "atom", "vector", "python", "internal", "(unknown)"}; -static const char *mapstyles[] = { "none", "array", "hash" }; +static const char *mapstyles[] = { "none", "array", "hash", "yes" }; static const char *commstyles[] = { "brick", "tiled" }; static const char *commlayout[] = { "uniform", "nonuniform", "irregular" }; From 00e4e23456a7fb449baa5fef1f501361b6d3b510 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 21:51:10 -0400 Subject: [PATCH 059/195] only check for type overflows if a box has been created. --- src/molecule.cpp | 16 +++++++--------- 1 file changed, 7 insertions(+), 9 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index f48eb7f44c..ed7c5492bf 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -725,7 +725,7 @@ void Molecule::types(char *line) } for (int i = 0; i < natoms; i++) - if (type[i] <= 0 || type[i] > atom->ntypes) + if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes))) error->all(FLERR,"Invalid atom type in molecule file"); for (int i = 0; i < natoms; i++) @@ -909,7 +909,7 @@ void Molecule::bonds(int flag, char *line) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2)) error->one(FLERR,"Invalid atom ID in Bonds section of molecule file"); - if (itype <= 0 || itype > atom->nbondtypes) + if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes))) error->one(FLERR,"Invalid bond type in Bonds section of molecule file"); if (flag) { @@ -980,7 +980,7 @@ void Molecule::angles(int flag, char *line) (atom3 <= 0) || (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3)) error->one(FLERR,"Invalid atom ID in Angles section of molecule file"); - if (itype <= 0 || itype > atom->nangletypes) + if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes))) error->one(FLERR,"Invalid angle type in Angles section of molecule file"); if (flag) { @@ -1068,9 +1068,8 @@ void Molecule::dihedrals(int flag, char *line) (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR, "Invalid atom ID in dihedrals section of molecule file"); - if (itype <= 0 || itype > atom->ndihedraltypes) - error->one(FLERR, - "Invalid dihedral type in dihedrals section of molecule file"); + if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes))) + error->one(FLERR,"Invalid dihedral type in Dihedrals section of molecule file"); if (flag) { m = atom2-1; @@ -1168,9 +1167,8 @@ void Molecule::impropers(int flag, char *line) (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR, "Invalid atom ID in impropers section of molecule file"); - if (itype <= 0 || itype > atom->nimpropertypes) - error->one(FLERR, - "Invalid improper type in impropers section of molecule file"); + if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes))) + error->one(FLERR,"Invalid improper type in Impropers section of molecule file"); if (flag) { m = atom2-1; From 4a6517fd519bd108bacd5196c7e37a879d43549f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Oct 2020 21:51:55 -0400 Subject: [PATCH 060/195] for atom style template only write out the number of types --- src/write_data.cpp | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/write_data.cpp b/src/write_data.cpp index d0a392736a..6d10359e8b 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -233,7 +233,7 @@ void WriteData::header() fmt::print(fp,"{} atoms\n{} atom types\n",atom->natoms,atom->ntypes); - // do not write molecular topology info for atom_style template + // only write out number of types for atom style template if (atom->molecular == Atom::MOLECULAR) { if (atom->nbonds || atom->nbondtypes) @@ -250,6 +250,13 @@ void WriteData::header() nimpropers,atom->nimpropertypes); } + if (atom->molecular == Atom::TEMPLATE) { + if (atom->nbondtypes) fmt::print(fp,"{} bond types\n",atom->nbondtypes); + if (atom->nangletypes) fmt::print(fp,"{} angle types\n",atom->nangletypes); + if (atom->ndihedraltypes) fmt::print(fp,"{} dihedral types\n",atom->ndihedraltypes); + if (atom->nimpropertypes) fmt::print(fp,"{} improper types\n",atom->nimpropertypes); + } + // bonus info if (atom->ellipsoid_flag) fmt::print(fp,"{} ellipsoids\n",atom->nellipsoids); From 13450606c6bb28c775e370ee24d89ccb11fc5073 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Oct 2020 00:45:06 -0400 Subject: [PATCH 061/195] update read_data docs with actual format for atom style template --- doc/src/read_data.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index 3bdd37e02a..5d6bc5e6b7 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -618,7 +618,7 @@ of analysis. * - tdpd - atom-ID atom-type x y z cc1 cc2 ... ccNspecies * - template - - atom-ID molecule-ID template-index template-atom atom-type x y z + - atom-ID atom-type x y z molecule-ID template-index template-atom * - tri - atom-ID molecule-ID atom-type triangleflag density x y z * - wavepacket @@ -654,7 +654,7 @@ The per-atom values have these meanings and units, listed alphabetically: * sp = magnitude of magnetic spin of atom (Bohr magnetons) * spx,spy,spz = components of magnetic spin of atom (unit vector) * template-atom = which atom within a template molecule the atom is -* template-index = which molecule within the molecule template the atom is part of +* template-index = which molecule within the molecule template (0-based) the atom is part of * theta = internal temperature of a DPD particle * triangleflag = 1 for triangular particles, 0 for point or spherical particles * volume = volume of Peridynamic particle (distance\^3 units) From 186359caa9decfdbdbd74083308fc364abd935c5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Oct 2020 00:45:41 -0400 Subject: [PATCH 062/195] support choosing the molecule index from the set of molecules in a template --- doc/src/create_atoms.rst | 11 +++++++++-- src/create_atoms.cpp | 26 +++++++++++++++++++------- src/create_atoms.h | 2 +- 3 files changed, 29 insertions(+), 10 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 26da54573a..2c9ae89d9d 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -30,9 +30,11 @@ Syntax .. parsed-literal:: - *mol* value = template-ID seed + *mol* value = template-ID seed [*index* molindex] template-ID = ID of molecule template specified in a separate :doc:`molecule ` command seed = random # seed (positive integer) + *index* = keyword to select molecule by index from template (optional) + molindex = 1-based index of the selected molecule in template (optional) *basis* values = M itype M = which basis atom itype = atom type (1-N) to assign to this basis atom @@ -64,6 +66,8 @@ Examples create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos + create_atoms 0 box mol h2o 7840593 + create_atoms 0 box mol twomols 40593 index 2 Description """"""""""" @@ -170,7 +174,10 @@ keyword is used. It specifies a *template-ID* previously defined using the :doc:`molecule ` command, which reads a file that defines the molecule. The coordinates, atom types, charges, etc, as well as any bond/angle/etc and special neighbor information for the -molecule can be specified in the molecule file. See the +molecule can be specified in the molecule file. If the template +contains multiple molecules, the *index* keyword can be used to +select which molecule is inserted. The first molecule has index 1 +and is the default, if the *index* keyword is omitted. See the :doc:`molecule ` command for details. The only settings required to be in this file are the coordinates and types of atoms in the molecule. diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index e461e4928a..bee3efa02c 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -129,6 +129,7 @@ void CreateAtoms::command(int narg, char **arg) remapflag = 0; mode = ATOM; int molseed; + molset = 0; varflag = 0; vstr = xstr = ystr = zstr = nullptr; quatone[0] = quatone[1] = quatone[2] = 0.0; @@ -156,15 +157,26 @@ void CreateAtoms::command(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"mol") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command"); - int imol = atom->find_molecule(arg[iarg+1]); + char *molname = arg[iarg+1]; + int imol = atom->find_molecule(molname); if (imol == -1) error->all(FLERR,"Molecule template ID for " "create_atoms does not exist"); - if (atom->molecules[imol]->nset > 1 && me == 0) - error->warning(FLERR,"Molecule template for " - "create_atoms has multiple molecules"); - mode = MOLECULE; - onemol = atom->molecules[imol]; molseed = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + if (narg > iarg+3) { + if (strcmp(arg[iarg+3],"index") == 0) { + if (iarg+5 > narg) error->all(FLERR,"Illegal create_atoms command"); + molset = utils::inumeric(FLERR,arg[iarg+4],false,lmp) - 1; + if ((molset < 0) || ((molset+1) > atom->molecules[imol]->nset)) + error->all(FLERR,"Illegal create_atoms command"); + } + iarg += 2; + } + if (atom->molecules[imol]->nset > 1 && me == 0) + utils::logmesg(lmp, fmt::format("Using molecule {} of {} in molecule " + "template {}\n", molset+1, + atom->molecules[imol]->nset, molname)); + mode = MOLECULE; + onemol = atom->molecules[imol+molset]; iarg += 3; } else if (strcmp(arg[iarg],"units") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); @@ -512,7 +524,7 @@ void CreateAtoms::command(int narg, char **arg) } } if (molecular == Atom::TEMPLATE) { - atom->molindex[ilocal] = 0; + atom->molindex[ilocal] = molset; atom->molatom[ilocal] = m; } else if (molecular != Atom::ATOMIC) { if (onemol->bondflag) diff --git a/src/create_atoms.h b/src/create_atoms.h index 5508752f00..35d38a87e3 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -31,7 +31,7 @@ class CreateAtoms : protected Pointers { private: int me,nprocs; - int ntype,style,mode,nregion,nbasis,nrandom,seed; + int ntype,style,mode,nregion,nbasis,nrandom,seed,molset; int remapflag; int subsetflag; bigint nsubset; From 9c129d3a347bdbd4829768bc70b0c74ba68d2caf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Oct 2020 01:05:11 -0400 Subject: [PATCH 063/195] update output of read_restart to make read_data and signify if atom style template is used --- src/read_restart.cpp | 40 +++++++++++++++++++++++++++------------- 1 file changed, 27 insertions(+), 13 deletions(-) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 2c8bba115e..9e8fbce91c 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -472,19 +472,33 @@ void ReadRestart::command(int narg, char **arg) if (natoms != atom->natoms) error->all(FLERR,"Did not assign all restart atoms correctly"); - if (me == 0) { - if (atom->nbonds) { - utils::logmesg(lmp,fmt::format(" {} bonds\n",atom->nbonds)); - } - if (atom->nangles) { - utils::logmesg(lmp,fmt::format(" {} angles\n",atom->nangles)); - } - if (atom->ndihedrals) { - utils::logmesg(lmp,fmt::format(" {} dihedrals\n",atom->ndihedrals)); - } - if (atom->nimpropers) { - utils::logmesg(lmp,fmt::format(" {} impropers\n",atom->nimpropers)); - } + if ((atom->molecular == Atom::TEMPLATE) && (me == 0)) { + std::string mesg; + + if (atom->nbonds) + mesg += fmt::format(" {} template bonds\n",atom->nbonds); + if (atom->nangles) + mesg += fmt::format(" {} template angles\n",atom->nangles); + if (atom->ndihedrals) + mesg += fmt::format(" {} template dihedrals\n",atom->ndihedrals); + if (atom->nimpropers) + mesg += fmt::format(" {} template impropers\n",atom->nimpropers); + + utils::logmesg(lmp,mesg); + } + + if ((atom->molecular == Atom::MOLECULAR) && (me == 0)) { + std::string mesg; + if (atom->nbonds) + mesg += fmt::format(" {} bonds\n",atom->nbonds); + if (atom->nangles) + mesg += fmt::format(" {} angles\n",atom->nangles); + if (atom->ndihedrals) + mesg += fmt::format(" {} dihedrals\n",atom->ndihedrals); + if (atom->nimpropers) + mesg += fmt::format(" {} impropers\n",atom->nimpropers); + + utils::logmesg(lmp,mesg); } // check that atom IDs are valid From bb2e616c5fe204293ff8f008d8d687605ed62588 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 24 Oct 2020 12:56:02 -0400 Subject: [PATCH 064/195] molecule: use user-provided IDs in molecule files --- src/molecule.cpp | 52 +++++++++++++++++++++++++++--------------------- 1 file changed, 29 insertions(+), 23 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index b4f16525e9..afa5296414 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -683,14 +683,15 @@ void Molecule::coords(char *line) ValueTokenizer values(line); if (values.count() != 4) error->one(FLERR,"Invalid Coords section in molecule file"); - values.next_int(); - x[i][0] = values.next_double(); - x[i][1] = values.next_double(); - x[i][2] = values.next_double(); + int iatom = values.next_int() - 1; + if (iatom >= natoms) error->one(FLERR,"Invalid Coords section in molecule file"); + x[iatom][0] = values.next_double(); + x[iatom][1] = values.next_double(); + x[iatom][2] = values.next_double(); - x[i][0] *= sizescale; - x[i][1] *= sizescale; - x[i][2] *= sizescale; + x[iatom][0] *= sizescale; + x[iatom][1] *= sizescale; + x[iatom][2] *= sizescale; } } catch (TokenizerException &e) { error->one(FLERR, fmt::format("Invalid Coords section in molecule file\n" @@ -718,9 +719,10 @@ void Molecule::types(char *line) ValueTokenizer values(line); if (values.count() != 2) error->one(FLERR,"Invalid Types section in molecule file"); - values.next_int(); - type[i] = values.next_int(); - type[i] += toffset; + int iatom = values.next_int() - 1; + if (iatom >= natoms) error->one(FLERR,"Invalid Types section in molecule file"); + type[iatom] = values.next_int(); + type[iatom] += toffset; } } catch (TokenizerException &e) { error->one(FLERR, fmt::format("Invalid Types section in molecule file\n" @@ -748,9 +750,10 @@ void Molecule::molecules(char *line) ValueTokenizer values(line); if (values.count() != 2) error->one(FLERR,"Invalid Molecules section in molecule file"); - values.next_int(); - molecule[i] = values.next_int(); - // molecule[i] += moffset; // placeholder for possible molecule offset + int iatom = values.next_int() - 1; + if (iatom >= natoms) error->one(FLERR,"Invalid Molecules section in molecule file"); + molecule[iatom] = values.next_int(); + // molecule[iatom] += moffset; // placeholder for possible molecule offset } } catch (TokenizerException &e) { error->one(FLERR, fmt::format("Invalid Molecules section in molecule file\n" @@ -808,8 +811,9 @@ void Molecule::charges(char *line) ValueTokenizer values(line); if ((int)values.count() != 2) error->one(FLERR,"Invalid Charges section in molecule file"); - values.next_int(); - q[i] = values.next_double(); + int iatom = values.next_int() - 1; + if (iatom >= natoms) error->one(FLERR,"Invalid Charges section in molecule file"); + q[iatom] = values.next_double(); } } catch (TokenizerException &e) { error->one(FLERR, fmt::format("Invalid Charges section in molecule file\n" @@ -831,11 +835,12 @@ void Molecule::diameters(char *line) ValueTokenizer values(line); if (values.count() != 2) error->one(FLERR,"Invalid Diameters section in molecule file"); - values.next_int(); - radius[i] = values.next_double(); - radius[i] *= sizescale; - radius[i] *= 0.5; - maxradius = MAX(maxradius,radius[i]); + int iatom = values.next_int() - 1; + if (iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file"); + radius[iatom] = values.next_double(); + radius[iatom] *= sizescale; + radius[iatom] *= 0.5; + maxradius = MAX(maxradius,radius[iatom]); } } catch (TokenizerException &e) { error->one(FLERR, fmt::format("Invalid Diameters section in molecule file\n" @@ -860,9 +865,10 @@ void Molecule::masses(char *line) ValueTokenizer values(line); if (values.count() != 2) error->one(FLERR,"Invalid Masses section in molecule file"); - values.next_int(); - rmass[i] = values.next_double(); - rmass[i] *= sizescale*sizescale*sizescale; + int iatom = values.next_int() - 1; + if (iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file"); + rmass[iatom] = values.next_double(); + rmass[iatom] *= sizescale*sizescale*sizescale; } } catch (TokenizerException &e) { error->one(FLERR, fmt::format("Invalid Masses section in molecule file\n" From 7df8b81af98f33f133d378704f1ff2a18c033682 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 24 Oct 2020 13:08:49 -0400 Subject: [PATCH 065/195] Update molecule.rst --- doc/src/molecule.rst | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 7b316b9d24..2c20dc8856 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -201,11 +201,9 @@ bonds between nuclear cores and Drude electrons in a different manner. Each section is listed below in alphabetic order. The format of each section is described including the number of lines it must contain and -rules (if any) for whether it can appear in the data file. In each -case the ID is ignored; it is simply included for readability, and -should be a number from 1 to Nlines for the section, indicating which -atom (or bond, etc) the entry applies to. The lines are assumed to be -listed in order from 1 to Nlines, but LAMMPS does not check for this. +rules (if any) for whether it can appear in the data file. For per- +atom sections, entries should be numbered from 1 to Natoms, where +Natoms is the number of atoms in the template. ---------- From c2a852ddef1f188e999dc07782c60f8b59683b4a Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 24 Oct 2020 13:46:28 -0400 Subject: [PATCH 066/195] clarify exactly what is used to identify reaction site MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit thanks to Øystein Gullbrekken for the suggestion --- doc/src/fix_bond_react.rst | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index 159e39d075..d611a58e96 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -174,10 +174,12 @@ integer. Three physical conditions must be met for a reaction to occur. First, a bonding atom pair must be identified within the reaction distance cutoffs. Second, the topology surrounding the bonding atom pair must -match the topology of the pre-reaction template. Finally, any reaction -constraints listed in the map file (see below) must be satisfied. If -all of these conditions are met, the reaction site is eligible to be -modified to match the post-reaction template. +match the topology of the pre-reaction template. Only atom types and +bond connectivity are used to identify a valid reaction site (not bond +types, etc.). Finally, any reaction constraints listed in the map file +(see below) must be satisfied. If all of these conditions are met, the +reaction site is eligible to be modified to match the post-reaction +template. A bonding atom pair will be identified if several conditions are met. First, a pair of atoms I,J within the specified react-group-ID of type From b67950e1304940f781daa9348289f5ca12e986bf Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 24 Oct 2020 13:54:27 -0400 Subject: [PATCH 067/195] update email --- src/USER-REACTION/README | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/USER-REACTION/README b/src/USER-REACTION/README index ed2e760e64..f5fc929c9d 100644 --- a/src/USER-REACTION/README +++ b/src/USER-REACTION/README @@ -19,5 +19,6 @@ The REACTER methodology is detailed in: Gissinger et al., Polymer 128, 211-217 (2017) https://doi.org/10.1016/j.polymer.2017.09.038 -This package was created by Jacob Gissinger (jrgiss05@gmail.com), -while at the NASA Langley Research Center. +This package was created by Jacob Gissinger +(jacob.r.gissinger@gmail.com), while at the NASA Langley Research +Center. From 5159d255a74bffef78aee32ec5d05c514618a26e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 11:02:09 -0400 Subject: [PATCH 068/195] update bundled fmtlib to version 7.1.0 --- src/fmt/chrono.h | 79 +- src/fmt/color.h | 56 +- src/fmt/compile.h | 75 +- src/fmt/core.h | 432 +++-- src/fmt/format-inl.h | 1890 +++++++++++++++++--- src/fmt/format.h | 1137 +++++++----- src/fmt/locale.h | 40 +- src/fmt/os.h | 106 +- src/fmt/ostream.h | 28 +- src/fmt/printf.h | 4 +- src/fmt/ranges.h | 19 +- src/fmtlib_format.cpp | 4 +- src/fmtlib_os.cpp | 17 +- unittest/force-styles/test_error_stats.cpp | 2 +- 14 files changed, 2897 insertions(+), 992 deletions(-) diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h index e70b8053a6..1a3b8d5e5c 100644 --- a/src/fmt/chrono.h +++ b/src/fmt/chrono.h @@ -72,43 +72,27 @@ FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) { static_assert(F::is_integer, "From must be integral"); static_assert(T::is_integer, "To must be integral"); - if (F::is_signed && !T::is_signed) { + if (detail::const_check(F::is_signed && !T::is_signed)) { // From may be negative, not allowed! if (fmt::detail::is_negative(from)) { ec = 1; return {}; } - // From is positive. Can it always fit in To? - if (F::digits <= T::digits) { - // yes, From always fits in To. - } else { - // from may not fit in To, we have to do a dynamic check - if (from > static_cast((T::max)())) { - ec = 1; - return {}; - } + if (F::digits > T::digits && + from > static_cast(detail::max_value())) { + ec = 1; + return {}; } } - if (!F::is_signed && T::is_signed) { - // can from be held in To? - if (F::digits < T::digits) { - // yes, From always fits in To. - } else { - // from may not fit in To, we have to do a dynamic check - if (from > static_cast((T::max)())) { - // outside range. - ec = 1; - return {}; - } - } + if (!F::is_signed && T::is_signed && F::digits >= T::digits && + from > static_cast(detail::max_value())) { + ec = 1; + return {}; } - - // reaching here means all is ok for lossless conversion. - return static_cast(from); - -} // function + return static_cast(from); // Lossless conversion. +} template ::value)> @@ -190,11 +174,9 @@ To safe_duration_cast(std::chrono::duration from, // safe conversion to IntermediateRep IntermediateRep count = lossless_integral_conversion(from.count(), ec); - if (ec) { - return {}; - } + if (ec) return {}; // multiply with Factor::num without overflow or underflow - if (Factor::num != 1) { + if (detail::const_check(Factor::num != 1)) { const auto max1 = detail::max_value() / Factor::num; if (count > max1) { ec = 1; @@ -209,17 +191,9 @@ To safe_duration_cast(std::chrono::duration from, count *= Factor::num; } - // this can't go wrong, right? den>0 is checked earlier. - if (Factor::den != 1) { - count /= Factor::den; - } - // convert to the to type, safely - using ToRep = typename To::rep; - const ToRep tocount = lossless_integral_conversion(count, ec); - if (ec) { - return {}; - } - return To{tocount}; + if (detail::const_check(Factor::den != 1)) count /= Factor::den; + auto tocount = lossless_integral_conversion(count, ec); + return ec ? To() : To(tocount); } /** @@ -351,6 +325,11 @@ inline std::tm localtime(std::time_t time) { return lt.tm_; } +inline std::tm localtime( + std::chrono::time_point time_point) { + return localtime(std::chrono::system_clock::to_time_t(time_point)); +} + // Thread-safe replacement for std::gmtime inline std::tm gmtime(std::time_t time) { struct dispatcher { @@ -387,6 +366,11 @@ inline std::tm gmtime(std::time_t time) { return gt.tm_; } +inline std::tm gmtime( + std::chrono::time_point time_point) { + return gmtime(std::chrono::system_clock::to_time_t(time_point)); +} + namespace detail { inline size_t strftime(char* str, size_t count, const char* format, const std::tm* time) { @@ -399,6 +383,17 @@ inline size_t strftime(wchar_t* str, size_t count, const wchar_t* format, } } // namespace detail +template +struct formatter, Char> + : formatter { + template + auto format(std::chrono::time_point val, + FormatContext& ctx) -> decltype(ctx.out()) { + std::tm time = localtime(val); + return formatter::format(time, ctx); + } +}; + template struct formatter { template auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { diff --git a/src/fmt/color.h b/src/fmt/color.h index b65f892afc..7891058950 100644 --- a/src/fmt/color.h +++ b/src/fmt/color.h @@ -463,16 +463,16 @@ template <> inline void reset_color(FILE* stream) FMT_NOEXCEPT { } template -inline void reset_color(basic_memory_buffer& buffer) FMT_NOEXCEPT { +inline void reset_color(buffer& buffer) FMT_NOEXCEPT { const char* begin = data::reset_color; const char* end = begin + sizeof(data::reset_color) - 1; buffer.append(begin, end); } template -void vformat_to(basic_memory_buffer& buf, const text_style& ts, +void vformat_to(buffer& buf, const text_style& ts, basic_string_view format_str, - basic_format_args> args) { + basic_format_args>> args) { bool has_style = false; if (ts.has_emphasis()) { has_style = true; @@ -496,7 +496,7 @@ void vformat_to(basic_memory_buffer& buf, const text_style& ts, template > void vprint(std::FILE* f, const text_style& ts, const S& format, - basic_format_args> args) { + basic_format_args>> args) { basic_memory_buffer buf; detail::vformat_to(buf, ts, to_string_view(format), args); buf.push_back(Char(0)); @@ -504,20 +504,22 @@ void vprint(std::FILE* f, const text_style& ts, const S& format, } /** + \rst Formats a string and prints it to the specified file stream using ANSI escape sequences to specify text formatting. - Example: + + **Example**:: + fmt::print(fmt::emphasis::bold | fg(fmt::color::red), "Elapsed time: {0:.2f} seconds", 1.23); + \endrst */ template ::value)> void print(std::FILE* f, const text_style& ts, const S& format_str, const Args&... args) { - detail::check_format_string(format_str); - using context = buffer_context>; - format_arg_store as{args...}; - vprint(f, ts, format_str, basic_format_args(as)); + vprint(f, ts, format_str, + fmt::make_args_checked(format_str, args...)); } /** @@ -558,7 +560,41 @@ template > inline std::basic_string format(const text_style& ts, const S& format_str, const Args&... args) { return vformat(ts, to_string_view(format_str), - detail::make_args_checked(format_str, args...)); + fmt::make_args_checked(format_str, args...)); +} + +/** + Formats a string with the given text_style and writes the output to ``out``. + */ +template ::value)> +OutputIt vformat_to( + OutputIt out, const text_style& ts, basic_string_view format_str, + basic_format_args>> args) { + decltype(detail::get_buffer(out)) buf(detail::get_buffer_init(out)); + detail::vformat_to(buf, ts, format_str, args); + return detail::get_iterator(buf); +} + +/** + \rst + Formats arguments with the given text_style, writes the result to the output + iterator ``out`` and returns the iterator past the end of the output range. + + **Example**:: + + std::vector out; + fmt::format_to(std::back_inserter(out), + fmt::emphasis::bold | fg(fmt::color::red), "{}", 42); + \endrst +*/ +template >::value&& + detail::is_string::value)> +inline OutputIt format_to(OutputIt out, const text_style& ts, + const S& format_str, Args&&... args) { + return vformat_to(out, ts, to_string_view(format_str), + fmt::make_args_checked(format_str, args...)); } FMT_END_NAMESPACE diff --git a/src/fmt/compile.h b/src/fmt/compile.h index d7e6449ebb..7db610d90f 100644 --- a/src/fmt/compile.h +++ b/src/fmt/compile.h @@ -368,7 +368,8 @@ template struct type_list {}; // Returns a reference to the argument at index N from [first, rest...]. template -constexpr const auto& get(const T& first, const Args&... rest) { +constexpr const auto& get([[maybe_unused]] const T& first, + [[maybe_unused]] const Args&... rest) { static_assert(N < 1 + sizeof...(Args), "index is out of bounds"); if constexpr (N == 0) return first; @@ -406,6 +407,19 @@ constexpr text make_text(basic_string_view s, size_t pos, return {{&s[pos], size}}; } +template struct code_unit { + Char value; + using char_type = Char; + + template + OutputIt format(OutputIt out, const Args&...) const { + return write(out, value); + } +}; + +template +struct is_compiled_format> : std::true_type {}; + // A replacement field that refers to argument N. template struct field { using char_type = Char; @@ -430,7 +444,9 @@ template struct spec_field { OutputIt format(OutputIt out, const Args&... args) const { // This ensures that the argument type is convertile to `const T&`. const T& arg = get(args...); - basic_format_context ctx(out, {}); + const auto& vargs = + make_format_args>(args...); + basic_format_context ctx(out, vargs); return fmt.format(arg, ctx); } }; @@ -489,16 +505,17 @@ constexpr auto parse_tail(T head, S format_str) { template struct parse_specs_result { formatter fmt; size_t end; + int next_arg_id; }; template constexpr parse_specs_result parse_specs(basic_string_view str, - size_t pos) { + size_t pos, int arg_id) { str.remove_prefix(pos); - auto ctx = basic_format_parse_context(str); + auto ctx = basic_format_parse_context(str, {}, arg_id + 1); auto f = formatter(); auto end = f.parse(ctx); - return {f, pos + (end - str.data()) + 1}; + return {f, pos + (end - str.data()) + 1, ctx.next_arg_id()}; } // Compiles a non-empty format string and returns the compiled representation @@ -518,8 +535,8 @@ constexpr auto compile_format_string(S format_str) { format_str); } else if constexpr (str[POS + 1] == ':') { using type = get_type; - constexpr auto result = parse_specs(str, POS + 2); - return parse_tail( + constexpr auto result = parse_specs(str, POS + 2, ID); + return parse_tail( spec_field{result.fmt}, format_str); } else { return unknown_format(); @@ -530,8 +547,13 @@ constexpr auto compile_format_string(S format_str) { return parse_tail(make_text(str, POS, 1), format_str); } else { constexpr auto end = parse_text(str, POS + 1); - return parse_tail(make_text(str, POS, end - POS), - format_str); + if constexpr (end - POS > 1) { + return parse_tail(make_text(str, POS, end - POS), + format_str); + } else { + return parse_tail(code_unit{str[POS]}, + format_str); + } } } @@ -587,8 +609,7 @@ template format(const CompiledFormat& cf, const Args&... args) { basic_memory_buffer buffer; - detail::buffer& base = buffer; - cf.format(std::back_inserter(base), args...); + cf.format(detail::buffer_appender(buffer), args...); return to_string(buffer); } @@ -608,8 +629,7 @@ template format(const CompiledFormat& cf, const Args&... args) { basic_memory_buffer buffer; using context = buffer_context; - detail::buffer& base = buffer; - detail::cf::vformat_to(std::back_inserter(base), cf, + detail::cf::vformat_to(detail::buffer_appender(buffer), cf, make_format_args(args...)); return to_string(buffer); } @@ -618,9 +638,13 @@ template ::value)> FMT_INLINE std::basic_string format(const S&, Args&&... args) { - constexpr basic_string_view str = S(); - if (str.size() == 2 && str[0] == '{' && str[1] == '}') - return fmt::to_string(detail::first(args...)); +#ifdef __cpp_if_constexpr + if constexpr (std::is_same::value) { + constexpr basic_string_view str = S(); + if (str.size() == 2 && str[0] == '{' && str[1] == '}') + return fmt::to_string(detail::first(args...)); + } +#endif constexpr auto compiled = detail::compile(S()); return format(compiled, std::forward(args)...); } @@ -643,10 +667,11 @@ OutputIt format_to(OutputIt out, const S&, const Args&... args) { return format_to(out, compiled, args...); } -template < - typename OutputIt, typename CompiledFormat, typename... Args, - FMT_ENABLE_IF(detail::is_output_iterator::value&& std::is_base_of< - detail::basic_compiled_format, CompiledFormat>::value)> +template ::value&& + std::is_base_of::value)> format_to_n_result format_to_n(OutputIt out, size_t n, const CompiledFormat& cf, const Args&... args) { @@ -655,6 +680,16 @@ format_to_n_result format_to_n(OutputIt out, size_t n, return {it.base(), it.count()}; } +template ::value)> +format_to_n_result format_to_n(OutputIt out, size_t n, const S&, + const Args&... args) { + constexpr auto compiled = detail::compile(S()); + auto it = format_to(detail::truncating_iterator(out, n), compiled, + args...); + return {it.base(), it.count()}; +} + template size_t formatted_size(const CompiledFormat& cf, const Args&... args) { return format_to(detail::counting_iterator(), cf, args...).count(); diff --git a/src/fmt/core.h b/src/fmt/core.h index 6d87ab290a..317292288d 100644 --- a/src/fmt/core.h +++ b/src/fmt/core.h @@ -18,7 +18,7 @@ #include // The fmt library version in the form major * 10000 + minor * 100 + patch. -#define FMT_VERSION 70003 +#define FMT_VERSION 70100 #ifdef __clang__ # define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__) @@ -57,6 +57,7 @@ # define FMT_MSC_VER 0 # define FMT_SUPPRESS_MSC_WARNING(n) #endif + #ifdef __has_feature # define FMT_HAS_FEATURE(x) __has_feature(x) #else @@ -64,7 +65,7 @@ #endif #if defined(__has_include) && !defined(__INTELLISENSE__) && \ - !(FMT_ICC_VERSION && FMT_ICC_VERSION < 1600) + (!FMT_ICC_VERSION || FMT_ICC_VERSION >= 1600) # define FMT_HAS_INCLUDE(x) __has_include(x) #else # define FMT_HAS_INCLUDE(x) 0 @@ -99,7 +100,7 @@ #endif #ifndef FMT_OVERRIDE -# if FMT_HAS_FEATURE(cxx_override) || \ +# if FMT_HAS_FEATURE(cxx_override_control) || \ (FMT_GCC_VERSION >= 408 && FMT_HAS_GXX_CXX11) || FMT_MSC_VER >= 1900 # define FMT_OVERRIDE override # else @@ -152,7 +153,7 @@ # if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VER >= 1900 # define FMT_DEPRECATED [[deprecated]] # else -# if defined(__GNUC__) || defined(__clang__) +# if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__) # define FMT_DEPRECATED __attribute__((deprecated)) # elif FMT_MSC_VER # define FMT_DEPRECATED __declspec(deprecated) @@ -177,6 +178,15 @@ # endif #endif +#ifndef FMT_USE_INLINE_NAMESPACES +# if FMT_HAS_FEATURE(cxx_inline_namespaces) || FMT_GCC_VERSION >= 404 || \ + (FMT_MSC_VER >= 1900 && !_MANAGED) +# define FMT_USE_INLINE_NAMESPACES 1 +# else +# define FMT_USE_INLINE_NAMESPACES 0 +# endif +#endif + // LAMMPS customization // use 'v7_lmp' namespace instead of 'v7' so that our // bundled copy does not collide with linking other code @@ -184,8 +194,7 @@ // a different version. #ifndef FMT_BEGIN_NAMESPACE -# if FMT_HAS_FEATURE(cxx_inline_namespaces) || FMT_GCC_VERSION >= 404 || \ - FMT_MSC_VER >= 1900 +# if FMT_USE_INLINE_NAMESPACES # define FMT_INLINE_NAMESPACE inline namespace # define FMT_END_NAMESPACE \ } \ @@ -275,8 +284,7 @@ struct monostate {}; namespace detail { -// A helper function to suppress bogus "conditional expression is constant" -// warnings. +// A helper function to suppress "conditional expression is constant" warnings. template constexpr T const_check(T value) { return value; } FMT_NORETURN FMT_API void assert_fail(const char* file, int line, @@ -305,7 +313,8 @@ template struct std_string_view {}; #ifdef FMT_USE_INT128 // Do nothing. -#elif defined(__SIZEOF_INT128__) && !FMT_NVCC && !(FMT_CLANG_VERSION && FMT_MSC_VER) +#elif defined(__SIZEOF_INT128__) && !FMT_NVCC && \ + !(FMT_CLANG_VERSION && FMT_MSC_VER) # define FMT_USE_INT128 1 using int128_t = __int128_t; using uint128_t = __uint128_t; @@ -514,6 +523,18 @@ template struct char_t_impl::value>> { using type = typename result::value_type; }; +// Reports a compile-time error if S is not a valid format string. +template ::value)> +FMT_INLINE void check_format_string(const S&) { +#ifdef FMT_ENFORCE_COMPILE_STRING + static_assert(is_compile_string::value, + "FMT_ENFORCE_COMPILE_STRING requires all format strings to use " + "FMT_STRING."); +#endif +} +template ::value)> +void check_format_string(S); + struct error_handler { constexpr error_handler() = default; constexpr error_handler(const error_handler&) = default; @@ -553,8 +574,9 @@ class basic_format_parse_context : private ErrorHandler { using iterator = typename basic_string_view::iterator; explicit constexpr basic_format_parse_context( - basic_string_view format_str, ErrorHandler eh = {}) - : ErrorHandler(eh), format_str_(format_str), next_arg_id_(0) {} + basic_string_view format_str, ErrorHandler eh = {}, + int next_arg_id = 0) + : ErrorHandler(eh), format_str_(format_str), next_arg_id_(next_arg_id) {} /** Returns an iterator to the beginning of the format string range being @@ -624,8 +646,24 @@ template using has_formatter = std::is_constructible>; +// Checks whether T is a container with contiguous storage. +template struct is_contiguous : std::false_type {}; +template +struct is_contiguous> : std::true_type {}; + namespace detail { +// Extracts a reference to the container from back_insert_iterator. +template +inline Container& get_container(std::back_insert_iterator it) { + using bi_iterator = std::back_insert_iterator; + struct accessor : bi_iterator { + accessor(bi_iterator iter) : bi_iterator(iter) {} + using bi_iterator::container; + }; + return *accessor(it).container; +} + /** \rst A contiguous memory buffer with an optional growing ability. It is an internal @@ -648,6 +686,8 @@ template class buffer { size_(sz), capacity_(cap) {} + ~buffer() = default; + /** Sets the buffer data and capacity. */ void set(T* buf_data, size_t buf_capacity) FMT_NOEXCEPT { ptr_ = buf_data; @@ -663,7 +703,6 @@ template class buffer { buffer(const buffer&) = delete; void operator=(const buffer&) = delete; - virtual ~buffer() = default; T* begin() FMT_NOEXCEPT { return ptr_; } T* end() FMT_NOEXCEPT { return ptr_ + size_; } @@ -683,24 +722,26 @@ template class buffer { /** Returns a pointer to the buffer data. */ const T* data() const FMT_NOEXCEPT { return ptr_; } - /** - Resizes the buffer. If T is a POD type new elements may not be initialized. - */ - void resize(size_t new_size) { - reserve(new_size); - size_ = new_size; - } - /** Clears this buffer. */ void clear() { size_ = 0; } - /** Reserves space to store at least *capacity* elements. */ - void reserve(size_t new_capacity) { + // Tries resizing the buffer to contain *count* elements. If T is a POD type + // the new elements may not be initialized. + void try_resize(size_t count) { + try_reserve(count); + size_ = count <= capacity_ ? count : capacity_; + } + + // Tries increasing the buffer capacity to *new_capacity*. It can increase the + // capacity by a smaller amount than requested but guarantees there is space + // for at least one additional element either by increasing the capacity or by + // flushing the buffer if it is full. + void try_reserve(size_t new_capacity) { if (new_capacity > capacity_) grow(new_capacity); } void push_back(const T& value) { - reserve(size_ + 1); + try_reserve(size_ + 1); ptr_[size_++] = value; } @@ -713,32 +754,150 @@ template class buffer { } }; -// A container-backed buffer. +struct buffer_traits { + explicit buffer_traits(size_t) {} + size_t count() const { return 0; } + size_t limit(size_t size) { return size; } +}; + +class fixed_buffer_traits { + private: + size_t count_ = 0; + size_t limit_; + + public: + explicit fixed_buffer_traits(size_t limit) : limit_(limit) {} + size_t count() const { return count_; } + size_t limit(size_t size) { + size_t n = limit_ - count_; + count_ += size; + return size < n ? size : n; + } +}; + +// A buffer that writes to an output iterator when flushed. +template +class iterator_buffer final : public Traits, public buffer { + private: + OutputIt out_; + enum { buffer_size = 256 }; + T data_[buffer_size]; + + protected: + void grow(size_t) final FMT_OVERRIDE { + if (this->size() == buffer_size) flush(); + } + void flush(); + + public: + explicit iterator_buffer(OutputIt out, size_t n = buffer_size) + : Traits(n), + buffer(data_, 0, n < size_t(buffer_size) ? n : size_t(buffer_size)), + out_(out) {} + ~iterator_buffer() { flush(); } + + OutputIt out() { + flush(); + return out_; + } + size_t count() const { return Traits::count() + this->size(); } +}; + +template class iterator_buffer final : public buffer { + protected: + void grow(size_t) final FMT_OVERRIDE {} + + public: + explicit iterator_buffer(T* out, size_t = 0) : buffer(out, 0, ~size_t()) {} + + T* out() { return &*this->end(); } +}; + +// A buffer that writes to a container with the contiguous storage. template -class container_buffer : public buffer { +class iterator_buffer, + enable_if_t::value, + typename Container::value_type>> + final : public buffer { private: Container& container_; protected: - void grow(size_t capacity) FMT_OVERRIDE { + void grow(size_t capacity) final FMT_OVERRIDE { container_.resize(capacity); this->set(&container_[0], capacity); } public: - explicit container_buffer(Container& c) + explicit iterator_buffer(Container& c) : buffer(c.size()), container_(c) {} + explicit iterator_buffer(std::back_insert_iterator out, size_t = 0) + : iterator_buffer(get_container(out)) {} + std::back_insert_iterator out() { + return std::back_inserter(container_); + } }; -// Extracts a reference to the container from back_insert_iterator. -template -inline Container& get_container(std::back_insert_iterator it) { - using bi_iterator = std::back_insert_iterator; - struct accessor : bi_iterator { - accessor(bi_iterator iter) : bi_iterator(iter) {} - using bi_iterator::container; - }; - return *accessor(it).container; +// A buffer that counts the number of code units written discarding the output. +template class counting_buffer final : public buffer { + private: + enum { buffer_size = 256 }; + T data_[buffer_size]; + size_t count_ = 0; + + protected: + void grow(size_t) final FMT_OVERRIDE { + if (this->size() != buffer_size) return; + count_ += this->size(); + this->clear(); + } + + public: + counting_buffer() : buffer(data_, 0, buffer_size) {} + + size_t count() { return count_ + this->size(); } +}; + +// An output iterator that appends to the buffer. +// It is used to reduce symbol sizes for the common case. +template +class buffer_appender : public std::back_insert_iterator> { + using base = std::back_insert_iterator>; + + public: + explicit buffer_appender(buffer& buf) : base(buf) {} + buffer_appender(base it) : base(it) {} + + buffer_appender& operator++() { + base::operator++(); + return *this; + } + + buffer_appender operator++(int) { + buffer_appender tmp = *this; + ++*this; + return tmp; + } +}; + +// Maps an output iterator into a buffer. +template +iterator_buffer get_buffer(OutputIt); +template buffer& get_buffer(buffer_appender); + +template OutputIt get_buffer_init(OutputIt out) { + return out; +} +template buffer& get_buffer_init(buffer_appender out) { + return get_container(out); +} + +template +auto get_iterator(Buffer& buf) -> decltype(buf.out()) { + return buf.out(); +} +template buffer_appender get_iterator(buffer& buf) { + return buffer_appender(buf); } template @@ -767,7 +926,8 @@ template struct named_arg_info { template struct arg_data { // args_[0].named_args points to named_args_ to avoid bloating format_args. - T args_[1 + (NUM_ARGS != 0 ? NUM_ARGS : 1)]; + // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning. + T args_[1 + (NUM_ARGS != 0 ? NUM_ARGS : +1)]; named_arg_info named_args_[NUM_NAMED_ARGS]; template @@ -779,7 +939,8 @@ struct arg_data { template struct arg_data { - T args_[NUM_ARGS != 0 ? NUM_ARGS : 1]; + // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning. + T args_[NUM_ARGS != 0 ? NUM_ARGS : +1]; template FMT_INLINE arg_data(const U&... init) : args_{init...} {} @@ -967,6 +1128,8 @@ enum { long_short = sizeof(long) == sizeof(int) }; using long_type = conditional_t; using ulong_type = conditional_t; +struct unformattable {}; + // Maps formatting arguments to core types. template struct arg_mapper { using char_type = typename Context::char_type; @@ -1075,15 +1238,7 @@ template struct arg_mapper { return map(val.value); } - int map(...) { - constexpr bool formattable = sizeof(Context) == 0; - static_assert( - formattable, - "Cannot format argument. To make type T formattable provide a " - "formatter specialization: " - "https://fmt.dev/latest/api.html#formatting-user-defined-types"); - return 0; - } + unformattable map(...) { return {}; } }; // A type constant after applying arg_mapper. @@ -1207,15 +1362,25 @@ FMT_CONSTEXPR_DECL FMT_INLINE auto visit_format_arg( return vis(monostate()); } -// Checks whether T is a container with contiguous storage. -template struct is_contiguous : std::false_type {}; -template -struct is_contiguous> : std::true_type {}; -template -struct is_contiguous> : std::true_type {}; +template struct formattable : std::false_type {}; namespace detail { +// A workaround for gcc 4.8 to make void_t work in a SFINAE context. +template struct void_t_impl { using type = void; }; +template +using void_t = typename detail::void_t_impl::type; + +template +struct is_output_iterator : std::false_type {}; + +template +struct is_output_iterator< + It, T, + void_t::iterator_category, + decltype(*std::declval() = std::declval())>> + : std::true_type {}; + template struct is_back_insert_iterator : std::false_type {}; template @@ -1227,6 +1392,9 @@ struct is_contiguous_back_insert_iterator : std::false_type {}; template struct is_contiguous_back_insert_iterator> : is_contiguous {}; +template +struct is_contiguous_back_insert_iterator> + : std::true_type {}; // A type-erased reference to an std::locale to avoid heavy include. class locale_ref { @@ -1258,13 +1426,24 @@ FMT_CONSTEXPR basic_format_arg make_arg(const T& value) { return arg; } +template int check(unformattable) { + static_assert( + formattable(), + "Cannot format an argument. To make type T formattable provide a " + "formatter specialization: https://fmt.dev/latest/api.html#udt"); + return 0; +} +template inline const U& check(const U& val) { + return val; +} + // The type template parameter is there to avoid an ODR violation when using // a fallback formatter in one translation unit and an implicit conversion in // another (not recommended). template inline value make_arg(const T& val) { - return arg_mapper().map(val); + return check(arg_mapper().map(val)); } template class basic_format_context { template using buffer_context = - basic_format_context>, Char>; + basic_format_context, Char>; using format_context = buffer_context; using wformat_context = buffer_context; -// Workaround a bug in gcc: https://stackoverflow.com/q/62767544/471164. +// Workaround an alias issue: https://stackoverflow.com/q/62767544/471164. #define FMT_BUFFER_CONTEXT(Char) \ - basic_format_context>, Char> + basic_format_context, Char> /** \rst @@ -1422,7 +1601,7 @@ class format_arg_store /** \rst - Constructs an `~fmt::format_arg_store` object that contains references to + Constructs a `~fmt::format_arg_store` object that contains references to arguments and can be implicitly converted to `~fmt::format_args`. `Context` can be omitted in which case it defaults to `~fmt::context`. See `~fmt::arg` for lifetime considerations. @@ -1434,6 +1613,27 @@ inline format_arg_store make_format_args( return {args...}; } +/** + \rst + Constructs a `~fmt::format_arg_store` object that contains references + to arguments and can be implicitly converted to `~fmt::format_args`. + If ``format_str`` is a compile-time string then `make_args_checked` checks + its validity at compile time. + \endrst + */ +template > +inline auto make_args_checked(const S& format_str, + const remove_reference_t&... args) + -> format_arg_store, remove_reference_t...> { + static_assert( + detail::count<( + std::is_base_of>::value && + std::is_reference::value)...>() == 0, + "passing views as lvalues is disallowed"); + detail::check_format_string(format_str); + return {args...}; +} + /** \rst Returns a named argument to be used in a formatting function. It should only @@ -1749,29 +1949,6 @@ struct wformat_args : basic_format_args { namespace detail { -// Reports a compile-time error if S is not a valid format string. -template ::value)> -FMT_INLINE void check_format_string(const S&) { -#ifdef FMT_ENFORCE_COMPILE_STRING - static_assert(is_compile_string::value, - "FMT_ENFORCE_COMPILE_STRING requires all format strings to use " - "FMT_STRING."); -#endif -} -template ::value)> -void check_format_string(S); - -template > -inline format_arg_store, remove_reference_t...> -make_args_checked(const S& format_str, - const remove_reference_t&... args) { - static_assert(count<(std::is_base_of>::value && - std::is_reference::value)...>() == 0, - "passing views as lvalues is disallowed"); - check_format_string(format_str); - return {args...}; -} - template ::value)> std::basic_string vformat( basic_string_view format_str, @@ -1780,9 +1957,10 @@ std::basic_string vformat( FMT_API std::string vformat(string_view format_str, format_args args); template -typename FMT_BUFFER_CONTEXT(Char)::iterator vformat_to( +void vformat_to( buffer& buf, basic_string_view format_str, - basic_format_args)> args); + basic_format_args)> args, + detail::locale_ref loc = {}); template ::value)> @@ -1797,26 +1975,80 @@ inline void vprint_mojibake(std::FILE*, string_view, format_args) {} /** Formats a string and writes the output to ``out``. */ // GCC 8 and earlier cannot handle std::back_insert_iterator with // vformat_to(...) overload, so SFINAE on iterator type instead. -template < - typename OutputIt, typename S, typename Char = char_t, - FMT_ENABLE_IF(detail::is_contiguous_back_insert_iterator::value)> +template , + FMT_ENABLE_IF(detail::is_output_iterator::value)> OutputIt vformat_to( OutputIt out, const S& format_str, basic_format_args>> args) { - auto& c = detail::get_container(out); - detail::container_buffer> buf(c); + decltype(detail::get_buffer(out)) buf(detail::get_buffer_init(out)); detail::vformat_to(buf, to_string_view(format_str), args); - return out; + return detail::get_iterator(buf); } -template ::value&& detail::is_string::value)> -inline std::back_insert_iterator format_to( - std::back_insert_iterator out, const S& format_str, - Args&&... args) { - return vformat_to(out, to_string_view(format_str), - detail::make_args_checked(format_str, args...)); +/** + \rst + Formats arguments, writes the result to the output iterator ``out`` and returns + the iterator past the end of the output range. + + **Example**:: + + std::vector out; + fmt::format_to(std::back_inserter(out), "{}", 42); + \endrst + */ +// We cannot use FMT_ENABLE_IF because of a bug in gcc 8.3. +template >::value> +inline auto format_to(OutputIt out, const S& format_str, Args&&... args) -> + typename std::enable_if::type { + const auto& vargs = fmt::make_args_checked(format_str, args...); + return vformat_to(out, to_string_view(format_str), vargs); +} + +template struct format_to_n_result { + /** Iterator past the end of the output range. */ + OutputIt out; + /** Total (not truncated) output size. */ + size_t size; +}; + +template ::value)> +inline format_to_n_result vformat_to_n( + OutputIt out, size_t n, basic_string_view format_str, + basic_format_args>> args) { + detail::iterator_buffer buf(out, + n); + detail::vformat_to(buf, format_str, args); + return {buf.out(), buf.count()}; +} + +/** + \rst + Formats arguments, writes up to ``n`` characters of the result to the output + iterator ``out`` and returns the total output size and the iterator past the + end of the output range. + \endrst + */ +template >::value)> +inline format_to_n_result format_to_n(OutputIt out, size_t n, + const S& format_str, + const Args&... args) { + const auto& vargs = fmt::make_args_checked(format_str, args...); + return vformat_to_n(out, n, to_string_view(format_str), vargs); +} + +/** + Returns the number of characters in the output of + ``format(format_str, args...)``. + */ +template +inline size_t formatted_size(string_view format_str, Args&&... args) { + const auto& vargs = fmt::make_args_checked(format_str, args...); + detail::counting_buffer<> buf; + detail::vformat_to(buf, format_str, vargs); + return buf.count(); } template > @@ -1840,7 +2072,7 @@ FMT_INLINE std::basic_string vformat( // std::basic_string> to reduce the symbol size. template > FMT_INLINE std::basic_string format(const S& format_str, Args&&... args) { - const auto& vargs = detail::make_args_checked(format_str, args...); + const auto& vargs = fmt::make_args_checked(format_str, args...); return detail::vformat(to_string_view(format_str), vargs); } @@ -1860,7 +2092,7 @@ FMT_API void vprint(std::FILE*, string_view, format_args); */ template > inline void print(std::FILE* f, const S& format_str, Args&&... args) { - const auto& vargs = detail::make_args_checked(format_str, args...); + const auto& vargs = fmt::make_args_checked(format_str, args...); return detail::is_unicode() ? vprint(f, to_string_view(format_str), vargs) : detail::vprint_mojibake(f, to_string_view(format_str), vargs); @@ -1879,7 +2111,7 @@ inline void print(std::FILE* f, const S& format_str, Args&&... args) { */ template > inline void print(const S& format_str, Args&&... args) { - const auto& vargs = detail::make_args_checked(format_str, args...); + const auto& vargs = fmt::make_args_checked(format_str, args...); return detail::is_unicode() ? vprint(to_string_view(format_str), vargs) : detail::vprint_mojibake(stdout, to_string_view(format_str), diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h index d8c9c8a5ee..b7cb3209c8 100644 --- a/src/fmt/format-inl.h +++ b/src/fmt/format-inl.h @@ -13,32 +13,19 @@ #include #include #include -#include // for std::memmove +#include // std::memmove #include #include -#include "format.h" -#if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) +#ifndef FMT_STATIC_THOUSANDS_SEPARATOR # include #endif #ifdef _WIN32 -# if !defined(NOMINMAX) && !defined(WIN32_LEAN_AND_MEAN) -# define NOMINMAX -# define WIN32_LEAN_AND_MEAN -# include -# undef WIN32_LEAN_AND_MEAN -# undef NOMINMAX -# else -# include -# endif -# include +# include // _isatty #endif -#ifdef _MSC_VER -# pragma warning(push) -# pragma warning(disable : 4702) // unreachable code -#endif +#include "format.h" // Dummy implementations of strerror_r and strerror_s called if corresponding // system functions are not available. @@ -79,8 +66,8 @@ inline int fmt_snprintf(char* buffer, size_t size, const char* format, ...) { // ERANGE - buffer is not large enough to store the error message // other - failure // Buffer should be at least of size 1. -FMT_FUNC int safe_strerror(int error_code, char*& buffer, - size_t buffer_size) FMT_NOEXCEPT { +inline int safe_strerror(int error_code, char*& buffer, + size_t buffer_size) FMT_NOEXCEPT { FMT_ASSERT(buffer != nullptr && buffer_size != 0, "invalid buffer"); class dispatcher { @@ -145,7 +132,7 @@ FMT_FUNC void format_error_code(detail::buffer& out, int error_code, // Report error code making sure that the output fits into // inline_buffer_size to avoid dynamic memory allocation and potential // bad_alloc. - out.resize(0); + out.try_resize(0); static const char SEP[] = ": "; static const char ERROR_STR[] = "error "; // Subtract 2 to account for terminating null characters in SEP and ERROR_STR. @@ -156,7 +143,7 @@ FMT_FUNC void format_error_code(detail::buffer& out, int error_code, ++error_code_size; } error_code_size += detail::to_unsigned(detail::count_digits(abs_value)); - auto it = std::back_inserter(out); + auto it = buffer_appender(out); if (message.size() <= inline_buffer_size - error_code_size) format_to(it, "{}{}", message, SEP); format_to(it, "{}{}", ERROR_STR, error_code); @@ -173,8 +160,8 @@ FMT_FUNC void report_error(format_func func, int error_code, } // A wrapper around fwrite that throws on error. -FMT_FUNC void fwrite_fully(const void* ptr, size_t size, size_t count, - FILE* stream) { +inline void fwrite_fully(const void* ptr, size_t size, size_t count, + FILE* stream) { size_t written = std::fwrite(ptr, size, count, stream); if (written < count) FMT_THROW(system_error(errno, "cannot write to file")); } @@ -242,26 +229,23 @@ template <> FMT_FUNC int count_digits<4>(detail::fallback_uintptr n) { template const typename basic_data::digit_pair basic_data::digits[] = { - {'0', '0'}, {'0', '1'}, {'0', '2'}, {'0', '3'}, {'0', '4'}, - {'0', '5'}, {'0', '6'}, {'0', '7'}, {'0', '8'}, {'0', '9'}, - {'1', '0'}, {'1', '1'}, {'1', '2'}, {'1', '3'}, {'1', '4'}, - {'1', '5'}, {'1', '6'}, {'1', '7'}, {'1', '8'}, {'1', '9'}, - {'2', '0'}, {'2', '1'}, {'2', '2'}, {'2', '3'}, {'2', '4'}, - {'2', '5'}, {'2', '6'}, {'2', '7'}, {'2', '8'}, {'2', '9'}, - {'3', '0'}, {'3', '1'}, {'3', '2'}, {'3', '3'}, {'3', '4'}, - {'3', '5'}, {'3', '6'}, {'3', '7'}, {'3', '8'}, {'3', '9'}, - {'4', '0'}, {'4', '1'}, {'4', '2'}, {'4', '3'}, {'4', '4'}, - {'4', '5'}, {'4', '6'}, {'4', '7'}, {'4', '8'}, {'4', '9'}, - {'5', '0'}, {'5', '1'}, {'5', '2'}, {'5', '3'}, {'5', '4'}, - {'5', '5'}, {'5', '6'}, {'5', '7'}, {'5', '8'}, {'5', '9'}, - {'6', '0'}, {'6', '1'}, {'6', '2'}, {'6', '3'}, {'6', '4'}, - {'6', '5'}, {'6', '6'}, {'6', '7'}, {'6', '8'}, {'6', '9'}, - {'7', '0'}, {'7', '1'}, {'7', '2'}, {'7', '3'}, {'7', '4'}, - {'7', '5'}, {'7', '6'}, {'7', '7'}, {'7', '8'}, {'7', '9'}, - {'8', '0'}, {'8', '1'}, {'8', '2'}, {'8', '3'}, {'8', '4'}, - {'8', '5'}, {'8', '6'}, {'8', '7'}, {'8', '8'}, {'8', '9'}, - {'9', '0'}, {'9', '1'}, {'9', '2'}, {'9', '3'}, {'9', '4'}, - {'9', '5'}, {'9', '6'}, {'9', '7'}, {'9', '8'}, {'9', '9'}}; + {'0', '0'}, {'0', '1'}, {'0', '2'}, {'0', '3'}, {'0', '4'}, {'0', '5'}, + {'0', '6'}, {'0', '7'}, {'0', '8'}, {'0', '9'}, {'1', '0'}, {'1', '1'}, + {'1', '2'}, {'1', '3'}, {'1', '4'}, {'1', '5'}, {'1', '6'}, {'1', '7'}, + {'1', '8'}, {'1', '9'}, {'2', '0'}, {'2', '1'}, {'2', '2'}, {'2', '3'}, + {'2', '4'}, {'2', '5'}, {'2', '6'}, {'2', '7'}, {'2', '8'}, {'2', '9'}, + {'3', '0'}, {'3', '1'}, {'3', '2'}, {'3', '3'}, {'3', '4'}, {'3', '5'}, + {'3', '6'}, {'3', '7'}, {'3', '8'}, {'3', '9'}, {'4', '0'}, {'4', '1'}, + {'4', '2'}, {'4', '3'}, {'4', '4'}, {'4', '5'}, {'4', '6'}, {'4', '7'}, + {'4', '8'}, {'4', '9'}, {'5', '0'}, {'5', '1'}, {'5', '2'}, {'5', '3'}, + {'5', '4'}, {'5', '5'}, {'5', '6'}, {'5', '7'}, {'5', '8'}, {'5', '9'}, + {'6', '0'}, {'6', '1'}, {'6', '2'}, {'6', '3'}, {'6', '4'}, {'6', '5'}, + {'6', '6'}, {'6', '7'}, {'6', '8'}, {'6', '9'}, {'7', '0'}, {'7', '1'}, + {'7', '2'}, {'7', '3'}, {'7', '4'}, {'7', '5'}, {'7', '6'}, {'7', '7'}, + {'7', '8'}, {'7', '9'}, {'8', '0'}, {'8', '1'}, {'8', '2'}, {'8', '3'}, + {'8', '4'}, {'8', '5'}, {'8', '6'}, {'8', '7'}, {'8', '8'}, {'8', '9'}, + {'9', '0'}, {'9', '1'}, {'9', '2'}, {'9', '3'}, {'9', '4'}, {'9', '5'}, + {'9', '6'}, {'9', '7'}, {'9', '8'}, {'9', '9'}}; template const char basic_data::hex_digits[] = "0123456789abcdef"; @@ -277,18 +261,18 @@ const uint64_t basic_data::powers_of_10_64[] = { 10000000000000000000ULL}; template -const uint32_t basic_data::zero_or_powers_of_10_32[] = {0, +const uint32_t basic_data::zero_or_powers_of_10_32[] = {0, 0, FMT_POWERS_OF_10(1)}; template const uint64_t basic_data::zero_or_powers_of_10_64[] = { - 0, FMT_POWERS_OF_10(1), FMT_POWERS_OF_10(1000000000ULL), + 0, 0, FMT_POWERS_OF_10(1), FMT_POWERS_OF_10(1000000000ULL), 10000000000000000000ULL}; // Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340. // These are generated by support/compute-powers.py. template -const uint64_t basic_data::pow10_significands[] = { +const uint64_t basic_data::grisu_pow10_significands[] = { 0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76, 0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df, 0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c, @@ -323,7 +307,7 @@ const uint64_t basic_data::pow10_significands[] = { // Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding // to significands above. template -const int16_t basic_data::pow10_exponents[] = { +const int16_t basic_data::grisu_pow10_exponents[] = { -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954, -927, -901, -874, -847, -821, -794, -768, -741, -715, -688, -661, -635, -608, -582, -555, -529, -502, -475, -449, -422, -396, -369, @@ -333,6 +317,744 @@ const int16_t basic_data::pow10_exponents[] = { 534, 561, 588, 614, 641, 667, 694, 720, 747, 774, 800, 827, 853, 880, 907, 933, 960, 986, 1013, 1039, 1066}; +template +const divtest_table_entry basic_data::divtest_table_for_pow5_32[] = + {{0x00000001, 0xffffffff}, {0xcccccccd, 0x33333333}, + {0xc28f5c29, 0x0a3d70a3}, {0x26e978d5, 0x020c49ba}, + {0x3afb7e91, 0x0068db8b}, {0x0bcbe61d, 0x0014f8b5}, + {0x68c26139, 0x000431bd}, {0xae8d46a5, 0x0000d6bf}, + {0x22e90e21, 0x00002af3}, {0x3a2e9c6d, 0x00000897}, + {0x3ed61f49, 0x000001b7}}; + +template +const divtest_table_entry basic_data::divtest_table_for_pow5_64[] = + {{0x0000000000000001, 0xffffffffffffffff}, + {0xcccccccccccccccd, 0x3333333333333333}, + {0x8f5c28f5c28f5c29, 0x0a3d70a3d70a3d70}, + {0x1cac083126e978d5, 0x020c49ba5e353f7c}, + {0xd288ce703afb7e91, 0x0068db8bac710cb2}, + {0x5d4e8fb00bcbe61d, 0x0014f8b588e368f0}, + {0x790fb65668c26139, 0x000431bde82d7b63}, + {0xe5032477ae8d46a5, 0x0000d6bf94d5e57a}, + {0xc767074b22e90e21, 0x00002af31dc46118}, + {0x8e47ce423a2e9c6d, 0x0000089705f4136b}, + {0x4fa7f60d3ed61f49, 0x000001b7cdfd9d7b}, + {0x0fee64690c913975, 0x00000057f5ff85e5}, + {0x3662e0e1cf503eb1, 0x000000119799812d}, + {0xa47a2cf9f6433fbd, 0x0000000384b84d09}, + {0x54186f653140a659, 0x00000000b424dc35}, + {0x7738164770402145, 0x0000000024075f3d}, + {0xe4a4d1417cd9a041, 0x000000000734aca5}, + {0xc75429d9e5c5200d, 0x000000000170ef54}, + {0xc1773b91fac10669, 0x000000000049c977}, + {0x26b172506559ce15, 0x00000000000ec1e4}, + {0xd489e3a9addec2d1, 0x000000000002f394}, + {0x90e860bb892c8d5d, 0x000000000000971d}, + {0x502e79bf1b6f4f79, 0x0000000000001e39}, + {0xdcd618596be30fe5, 0x000000000000060b}}; + +template +const uint64_t basic_data::dragonbox_pow10_significands_64[] = { + 0x81ceb32c4b43fcf5, 0xa2425ff75e14fc32, 0xcad2f7f5359a3b3f, + 0xfd87b5f28300ca0e, 0x9e74d1b791e07e49, 0xc612062576589ddb, + 0xf79687aed3eec552, 0x9abe14cd44753b53, 0xc16d9a0095928a28, + 0xf1c90080baf72cb2, 0x971da05074da7bef, 0xbce5086492111aeb, + 0xec1e4a7db69561a6, 0x9392ee8e921d5d08, 0xb877aa3236a4b44a, + 0xe69594bec44de15c, 0x901d7cf73ab0acda, 0xb424dc35095cd810, + 0xe12e13424bb40e14, 0x8cbccc096f5088cc, 0xafebff0bcb24aaff, + 0xdbe6fecebdedd5bf, 0x89705f4136b4a598, 0xabcc77118461cefd, + 0xd6bf94d5e57a42bd, 0x8637bd05af6c69b6, 0xa7c5ac471b478424, + 0xd1b71758e219652c, 0x83126e978d4fdf3c, 0xa3d70a3d70a3d70b, + 0xcccccccccccccccd, 0x8000000000000000, 0xa000000000000000, + 0xc800000000000000, 0xfa00000000000000, 0x9c40000000000000, + 0xc350000000000000, 0xf424000000000000, 0x9896800000000000, + 0xbebc200000000000, 0xee6b280000000000, 0x9502f90000000000, + 0xba43b74000000000, 0xe8d4a51000000000, 0x9184e72a00000000, + 0xb5e620f480000000, 0xe35fa931a0000000, 0x8e1bc9bf04000000, + 0xb1a2bc2ec5000000, 0xde0b6b3a76400000, 0x8ac7230489e80000, + 0xad78ebc5ac620000, 0xd8d726b7177a8000, 0x878678326eac9000, + 0xa968163f0a57b400, 0xd3c21bcecceda100, 0x84595161401484a0, + 0xa56fa5b99019a5c8, 0xcecb8f27f4200f3a, 0x813f3978f8940984, + 0xa18f07d736b90be5, 0xc9f2c9cd04674ede, 0xfc6f7c4045812296, + 0x9dc5ada82b70b59d, 0xc5371912364ce305, 0xf684df56c3e01bc6, + 0x9a130b963a6c115c, 0xc097ce7bc90715b3, 0xf0bdc21abb48db20, + 0x96769950b50d88f4, 0xbc143fa4e250eb31, 0xeb194f8e1ae525fd, + 0x92efd1b8d0cf37be, 0xb7abc627050305ad, 0xe596b7b0c643c719, + 0x8f7e32ce7bea5c6f, 0xb35dbf821ae4f38b, 0xe0352f62a19e306e}; + +template +const uint128_wrapper basic_data::dragonbox_pow10_significands_128[] = { +#if FMT_USE_FULL_CACHE_DRAGONBOX + {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b}, + {0x9faacf3df73609b1, 0x77b191618c54e9ad}, + {0xc795830d75038c1d, 0xd59df5b9ef6a2418}, + {0xf97ae3d0d2446f25, 0x4b0573286b44ad1e}, + {0x9becce62836ac577, 0x4ee367f9430aec33}, + {0xc2e801fb244576d5, 0x229c41f793cda740}, + {0xf3a20279ed56d48a, 0x6b43527578c11110}, + {0x9845418c345644d6, 0x830a13896b78aaaa}, + {0xbe5691ef416bd60c, 0x23cc986bc656d554}, + {0xedec366b11c6cb8f, 0x2cbfbe86b7ec8aa9}, + {0x94b3a202eb1c3f39, 0x7bf7d71432f3d6aa}, + {0xb9e08a83a5e34f07, 0xdaf5ccd93fb0cc54}, + {0xe858ad248f5c22c9, 0xd1b3400f8f9cff69}, + {0x91376c36d99995be, 0x23100809b9c21fa2}, + {0xb58547448ffffb2d, 0xabd40a0c2832a78b}, + {0xe2e69915b3fff9f9, 0x16c90c8f323f516d}, + {0x8dd01fad907ffc3b, 0xae3da7d97f6792e4}, + {0xb1442798f49ffb4a, 0x99cd11cfdf41779d}, + {0xdd95317f31c7fa1d, 0x40405643d711d584}, + {0x8a7d3eef7f1cfc52, 0x482835ea666b2573}, + {0xad1c8eab5ee43b66, 0xda3243650005eed0}, + {0xd863b256369d4a40, 0x90bed43e40076a83}, + {0x873e4f75e2224e68, 0x5a7744a6e804a292}, + {0xa90de3535aaae202, 0x711515d0a205cb37}, + {0xd3515c2831559a83, 0x0d5a5b44ca873e04}, + {0x8412d9991ed58091, 0xe858790afe9486c3}, + {0xa5178fff668ae0b6, 0x626e974dbe39a873}, + {0xce5d73ff402d98e3, 0xfb0a3d212dc81290}, + {0x80fa687f881c7f8e, 0x7ce66634bc9d0b9a}, + {0xa139029f6a239f72, 0x1c1fffc1ebc44e81}, + {0xc987434744ac874e, 0xa327ffb266b56221}, + {0xfbe9141915d7a922, 0x4bf1ff9f0062baa9}, + {0x9d71ac8fada6c9b5, 0x6f773fc3603db4aa}, + {0xc4ce17b399107c22, 0xcb550fb4384d21d4}, + {0xf6019da07f549b2b, 0x7e2a53a146606a49}, + {0x99c102844f94e0fb, 0x2eda7444cbfc426e}, + {0xc0314325637a1939, 0xfa911155fefb5309}, + {0xf03d93eebc589f88, 0x793555ab7eba27cb}, + {0x96267c7535b763b5, 0x4bc1558b2f3458df}, + {0xbbb01b9283253ca2, 0x9eb1aaedfb016f17}, + {0xea9c227723ee8bcb, 0x465e15a979c1cadd}, + {0x92a1958a7675175f, 0x0bfacd89ec191eca}, + {0xb749faed14125d36, 0xcef980ec671f667c}, + {0xe51c79a85916f484, 0x82b7e12780e7401b}, + {0x8f31cc0937ae58d2, 0xd1b2ecb8b0908811}, + {0xb2fe3f0b8599ef07, 0x861fa7e6dcb4aa16}, + {0xdfbdcece67006ac9, 0x67a791e093e1d49b}, + {0x8bd6a141006042bd, 0xe0c8bb2c5c6d24e1}, + {0xaecc49914078536d, 0x58fae9f773886e19}, + {0xda7f5bf590966848, 0xaf39a475506a899f}, + {0x888f99797a5e012d, 0x6d8406c952429604}, + {0xaab37fd7d8f58178, 0xc8e5087ba6d33b84}, + {0xd5605fcdcf32e1d6, 0xfb1e4a9a90880a65}, + {0x855c3be0a17fcd26, 0x5cf2eea09a550680}, + {0xa6b34ad8c9dfc06f, 0xf42faa48c0ea481f}, + {0xd0601d8efc57b08b, 0xf13b94daf124da27}, + {0x823c12795db6ce57, 0x76c53d08d6b70859}, + {0xa2cb1717b52481ed, 0x54768c4b0c64ca6f}, + {0xcb7ddcdda26da268, 0xa9942f5dcf7dfd0a}, + {0xfe5d54150b090b02, 0xd3f93b35435d7c4d}, + {0x9efa548d26e5a6e1, 0xc47bc5014a1a6db0}, + {0xc6b8e9b0709f109a, 0x359ab6419ca1091c}, + {0xf867241c8cc6d4c0, 0xc30163d203c94b63}, + {0x9b407691d7fc44f8, 0x79e0de63425dcf1e}, + {0xc21094364dfb5636, 0x985915fc12f542e5}, + {0xf294b943e17a2bc4, 0x3e6f5b7b17b2939e}, + {0x979cf3ca6cec5b5a, 0xa705992ceecf9c43}, + {0xbd8430bd08277231, 0x50c6ff782a838354}, + {0xece53cec4a314ebd, 0xa4f8bf5635246429}, + {0x940f4613ae5ed136, 0x871b7795e136be9a}, + {0xb913179899f68584, 0x28e2557b59846e40}, + {0xe757dd7ec07426e5, 0x331aeada2fe589d0}, + {0x9096ea6f3848984f, 0x3ff0d2c85def7622}, + {0xb4bca50b065abe63, 0x0fed077a756b53aa}, + {0xe1ebce4dc7f16dfb, 0xd3e8495912c62895}, + {0x8d3360f09cf6e4bd, 0x64712dd7abbbd95d}, + {0xb080392cc4349dec, 0xbd8d794d96aacfb4}, + {0xdca04777f541c567, 0xecf0d7a0fc5583a1}, + {0x89e42caaf9491b60, 0xf41686c49db57245}, + {0xac5d37d5b79b6239, 0x311c2875c522ced6}, + {0xd77485cb25823ac7, 0x7d633293366b828c}, + {0x86a8d39ef77164bc, 0xae5dff9c02033198}, + {0xa8530886b54dbdeb, 0xd9f57f830283fdfd}, + {0xd267caa862a12d66, 0xd072df63c324fd7c}, + {0x8380dea93da4bc60, 0x4247cb9e59f71e6e}, + {0xa46116538d0deb78, 0x52d9be85f074e609}, + {0xcd795be870516656, 0x67902e276c921f8c}, + {0x806bd9714632dff6, 0x00ba1cd8a3db53b7}, + {0xa086cfcd97bf97f3, 0x80e8a40eccd228a5}, + {0xc8a883c0fdaf7df0, 0x6122cd128006b2ce}, + {0xfad2a4b13d1b5d6c, 0x796b805720085f82}, + {0x9cc3a6eec6311a63, 0xcbe3303674053bb1}, + {0xc3f490aa77bd60fc, 0xbedbfc4411068a9d}, + {0xf4f1b4d515acb93b, 0xee92fb5515482d45}, + {0x991711052d8bf3c5, 0x751bdd152d4d1c4b}, + {0xbf5cd54678eef0b6, 0xd262d45a78a0635e}, + {0xef340a98172aace4, 0x86fb897116c87c35}, + {0x9580869f0e7aac0e, 0xd45d35e6ae3d4da1}, + {0xbae0a846d2195712, 0x8974836059cca10a}, + {0xe998d258869facd7, 0x2bd1a438703fc94c}, + {0x91ff83775423cc06, 0x7b6306a34627ddd0}, + {0xb67f6455292cbf08, 0x1a3bc84c17b1d543}, + {0xe41f3d6a7377eeca, 0x20caba5f1d9e4a94}, + {0x8e938662882af53e, 0x547eb47b7282ee9d}, + {0xb23867fb2a35b28d, 0xe99e619a4f23aa44}, + {0xdec681f9f4c31f31, 0x6405fa00e2ec94d5}, + {0x8b3c113c38f9f37e, 0xde83bc408dd3dd05}, + {0xae0b158b4738705e, 0x9624ab50b148d446}, + {0xd98ddaee19068c76, 0x3badd624dd9b0958}, + {0x87f8a8d4cfa417c9, 0xe54ca5d70a80e5d7}, + {0xa9f6d30a038d1dbc, 0x5e9fcf4ccd211f4d}, + {0xd47487cc8470652b, 0x7647c32000696720}, + {0x84c8d4dfd2c63f3b, 0x29ecd9f40041e074}, + {0xa5fb0a17c777cf09, 0xf468107100525891}, + {0xcf79cc9db955c2cc, 0x7182148d4066eeb5}, + {0x81ac1fe293d599bf, 0xc6f14cd848405531}, + {0xa21727db38cb002f, 0xb8ada00e5a506a7d}, + {0xca9cf1d206fdc03b, 0xa6d90811f0e4851d}, + {0xfd442e4688bd304a, 0x908f4a166d1da664}, + {0x9e4a9cec15763e2e, 0x9a598e4e043287ff}, + {0xc5dd44271ad3cdba, 0x40eff1e1853f29fe}, + {0xf7549530e188c128, 0xd12bee59e68ef47d}, + {0x9a94dd3e8cf578b9, 0x82bb74f8301958cf}, + {0xc13a148e3032d6e7, 0xe36a52363c1faf02}, + {0xf18899b1bc3f8ca1, 0xdc44e6c3cb279ac2}, + {0x96f5600f15a7b7e5, 0x29ab103a5ef8c0ba}, + {0xbcb2b812db11a5de, 0x7415d448f6b6f0e8}, + {0xebdf661791d60f56, 0x111b495b3464ad22}, + {0x936b9fcebb25c995, 0xcab10dd900beec35}, + {0xb84687c269ef3bfb, 0x3d5d514f40eea743}, + {0xe65829b3046b0afa, 0x0cb4a5a3112a5113}, + {0x8ff71a0fe2c2e6dc, 0x47f0e785eaba72ac}, + {0xb3f4e093db73a093, 0x59ed216765690f57}, + {0xe0f218b8d25088b8, 0x306869c13ec3532d}, + {0x8c974f7383725573, 0x1e414218c73a13fc}, + {0xafbd2350644eeacf, 0xe5d1929ef90898fb}, + {0xdbac6c247d62a583, 0xdf45f746b74abf3a}, + {0x894bc396ce5da772, 0x6b8bba8c328eb784}, + {0xab9eb47c81f5114f, 0x066ea92f3f326565}, + {0xd686619ba27255a2, 0xc80a537b0efefebe}, + {0x8613fd0145877585, 0xbd06742ce95f5f37}, + {0xa798fc4196e952e7, 0x2c48113823b73705}, + {0xd17f3b51fca3a7a0, 0xf75a15862ca504c6}, + {0x82ef85133de648c4, 0x9a984d73dbe722fc}, + {0xa3ab66580d5fdaf5, 0xc13e60d0d2e0ebbb}, + {0xcc963fee10b7d1b3, 0x318df905079926a9}, + {0xffbbcfe994e5c61f, 0xfdf17746497f7053}, + {0x9fd561f1fd0f9bd3, 0xfeb6ea8bedefa634}, + {0xc7caba6e7c5382c8, 0xfe64a52ee96b8fc1}, + {0xf9bd690a1b68637b, 0x3dfdce7aa3c673b1}, + {0x9c1661a651213e2d, 0x06bea10ca65c084f}, + {0xc31bfa0fe5698db8, 0x486e494fcff30a63}, + {0xf3e2f893dec3f126, 0x5a89dba3c3efccfb}, + {0x986ddb5c6b3a76b7, 0xf89629465a75e01d}, + {0xbe89523386091465, 0xf6bbb397f1135824}, + {0xee2ba6c0678b597f, 0x746aa07ded582e2d}, + {0x94db483840b717ef, 0xa8c2a44eb4571cdd}, + {0xba121a4650e4ddeb, 0x92f34d62616ce414}, + {0xe896a0d7e51e1566, 0x77b020baf9c81d18}, + {0x915e2486ef32cd60, 0x0ace1474dc1d122f}, + {0xb5b5ada8aaff80b8, 0x0d819992132456bb}, + {0xe3231912d5bf60e6, 0x10e1fff697ed6c6a}, + {0x8df5efabc5979c8f, 0xca8d3ffa1ef463c2}, + {0xb1736b96b6fd83b3, 0xbd308ff8a6b17cb3}, + {0xddd0467c64bce4a0, 0xac7cb3f6d05ddbdf}, + {0x8aa22c0dbef60ee4, 0x6bcdf07a423aa96c}, + {0xad4ab7112eb3929d, 0x86c16c98d2c953c7}, + {0xd89d64d57a607744, 0xe871c7bf077ba8b8}, + {0x87625f056c7c4a8b, 0x11471cd764ad4973}, + {0xa93af6c6c79b5d2d, 0xd598e40d3dd89bd0}, + {0xd389b47879823479, 0x4aff1d108d4ec2c4}, + {0x843610cb4bf160cb, 0xcedf722a585139bb}, + {0xa54394fe1eedb8fe, 0xc2974eb4ee658829}, + {0xce947a3da6a9273e, 0x733d226229feea33}, + {0x811ccc668829b887, 0x0806357d5a3f5260}, + {0xa163ff802a3426a8, 0xca07c2dcb0cf26f8}, + {0xc9bcff6034c13052, 0xfc89b393dd02f0b6}, + {0xfc2c3f3841f17c67, 0xbbac2078d443ace3}, + {0x9d9ba7832936edc0, 0xd54b944b84aa4c0e}, + {0xc5029163f384a931, 0x0a9e795e65d4df12}, + {0xf64335bcf065d37d, 0x4d4617b5ff4a16d6}, + {0x99ea0196163fa42e, 0x504bced1bf8e4e46}, + {0xc06481fb9bcf8d39, 0xe45ec2862f71e1d7}, + {0xf07da27a82c37088, 0x5d767327bb4e5a4d}, + {0x964e858c91ba2655, 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0x5cadf5bfd3072cc5}, + {0xfdcb4fa002162a63, 0x73d9732fc7c8f7f6}, + {0x9e9f11c4014dda7e, 0x2867e7fddcdd9afa}, + {0xc646d63501a1511d, 0xb281e1fd541501b8}, + {0xf7d88bc24209a565, 0x1f225a7ca91a4226}, + {0x9ae757596946075f, 0x3375788de9b06958}, + {0xc1a12d2fc3978937, 0x0052d6b1641c83ae}, + {0xf209787bb47d6b84, 0xc0678c5dbd23a49a}, + {0x9745eb4d50ce6332, 0xf840b7ba963646e0}, + {0xbd176620a501fbff, 0xb650e5a93bc3d898}, + {0xec5d3fa8ce427aff, 0xa3e51f138ab4cebe}, + {0x93ba47c980e98cdf, 0xc66f336c36b10137}, + {0xb8a8d9bbe123f017, 0xb80b0047445d4184}, + {0xe6d3102ad96cec1d, 0xa60dc059157491e5}, + {0x9043ea1ac7e41392, 0x87c89837ad68db2f}, + {0xb454e4a179dd1877, 0x29babe4598c311fb}, + {0xe16a1dc9d8545e94, 0xf4296dd6fef3d67a}, + {0x8ce2529e2734bb1d, 0x1899e4a65f58660c}, + {0xb01ae745b101e9e4, 0x5ec05dcff72e7f8f}, + {0xdc21a1171d42645d, 0x76707543f4fa1f73}, + {0x899504ae72497eba, 0x6a06494a791c53a8}, + {0xabfa45da0edbde69, 0x0487db9d17636892}, + {0xd6f8d7509292d603, 0x45a9d2845d3c42b6}, + 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0x14588f13be847307}, + {0xb1d219647ae6b31c, 0x596eb2d8ae258fc8}, + {0xde469fbd99a05fe3, 0x6fca5f8ed9aef3bb}, + {0x8aec23d680043bee, 0x25de7bb9480d5854}, + {0xada72ccc20054ae9, 0xaf561aa79a10ae6a}, + {0xd910f7ff28069da4, 0x1b2ba1518094da04}, + {0x87aa9aff79042286, 0x90fb44d2f05d0842}, + {0xa99541bf57452b28, 0x353a1607ac744a53}, + {0xd3fa922f2d1675f2, 0x42889b8997915ce8}, + {0x847c9b5d7c2e09b7, 0x69956135febada11}, + {0xa59bc234db398c25, 0x43fab9837e699095}, + {0xcf02b2c21207ef2e, 0x94f967e45e03f4bb}, + {0x8161afb94b44f57d, 0x1d1be0eebac278f5}, + {0xa1ba1ba79e1632dc, 0x6462d92a69731732}, + {0xca28a291859bbf93, 0x7d7b8f7503cfdcfe}, + {0xfcb2cb35e702af78, 0x5cda735244c3d43e}, + {0x9defbf01b061adab, 0x3a0888136afa64a7}, + {0xc56baec21c7a1916, 0x088aaa1845b8fdd0}, + {0xf6c69a72a3989f5b, 0x8aad549e57273d45}, + {0x9a3c2087a63f6399, 0x36ac54e2f678864b}, + {0xc0cb28a98fcf3c7f, 0x84576a1bb416a7dd}, + {0xf0fdf2d3f3c30b9f, 0x656d44a2a11c51d5}, + {0x969eb7c47859e743, 0x9f644ae5a4b1b325}, + {0xbc4665b596706114, 0x873d5d9f0dde1fee}, + {0xeb57ff22fc0c7959, 0xa90cb506d155a7ea}, + {0x9316ff75dd87cbd8, 0x09a7f12442d588f2}, + {0xb7dcbf5354e9bece, 0x0c11ed6d538aeb2f}, + {0xe5d3ef282a242e81, 0x8f1668c8a86da5fa}, + {0x8fa475791a569d10, 0xf96e017d694487bc}, + {0xb38d92d760ec4455, 0x37c981dcc395a9ac}, + {0xe070f78d3927556a, 0x85bbe253f47b1417}, + {0x8c469ab843b89562, 0x93956d7478ccec8e}, + {0xaf58416654a6babb, 0x387ac8d1970027b2}, + {0xdb2e51bfe9d0696a, 0x06997b05fcc0319e}, + {0x88fcf317f22241e2, 0x441fece3bdf81f03}, + {0xab3c2fddeeaad25a, 0xd527e81cad7626c3}, + {0xd60b3bd56a5586f1, 0x8a71e223d8d3b074}, + {0x85c7056562757456, 0xf6872d5667844e49}, + {0xa738c6bebb12d16c, 0xb428f8ac016561db}, + {0xd106f86e69d785c7, 0xe13336d701beba52}, + {0x82a45b450226b39c, 0xecc0024661173473}, + {0xa34d721642b06084, 0x27f002d7f95d0190}, + {0xcc20ce9bd35c78a5, 0x31ec038df7b441f4}, + {0xff290242c83396ce, 0x7e67047175a15271}, + {0x9f79a169bd203e41, 0x0f0062c6e984d386}, + {0xc75809c42c684dd1, 0x52c07b78a3e60868}, + {0xf92e0c3537826145, 0xa7709a56ccdf8a82}, + {0x9bbcc7a142b17ccb, 0x88a66076400bb691}, + {0xc2abf989935ddbfe, 0x6acff893d00ea435}, + {0xf356f7ebf83552fe, 0x0583f6b8c4124d43}, + {0x98165af37b2153de, 0xc3727a337a8b704a}, + {0xbe1bf1b059e9a8d6, 0x744f18c0592e4c5c}, + {0xeda2ee1c7064130c, 0x1162def06f79df73}, + {0x9485d4d1c63e8be7, 0x8addcb5645ac2ba8}, + {0xb9a74a0637ce2ee1, 0x6d953e2bd7173692}, + {0xe8111c87c5c1ba99, 0xc8fa8db6ccdd0437}, + {0x910ab1d4db9914a0, 0x1d9c9892400a22a2}, + {0xb54d5e4a127f59c8, 0x2503beb6d00cab4b}, + {0xe2a0b5dc971f303a, 0x2e44ae64840fd61d}, + {0x8da471a9de737e24, 0x5ceaecfed289e5d2}, + {0xb10d8e1456105dad, 0x7425a83e872c5f47}, + {0xdd50f1996b947518, 0xd12f124e28f77719}, + {0x8a5296ffe33cc92f, 0x82bd6b70d99aaa6f}, + {0xace73cbfdc0bfb7b, 0x636cc64d1001550b}, + {0xd8210befd30efa5a, 0x3c47f7e05401aa4e}, + {0x8714a775e3e95c78, 0x65acfaec34810a71}, + {0xa8d9d1535ce3b396, 0x7f1839a741a14d0d}, + {0xd31045a8341ca07c, 0x1ede48111209a050}, + {0x83ea2b892091e44d, 0x934aed0aab460432}, + {0xa4e4b66b68b65d60, 0xf81da84d5617853f}, + {0xce1de40642e3f4b9, 0x36251260ab9d668e}, + {0x80d2ae83e9ce78f3, 0xc1d72b7c6b426019}, + {0xa1075a24e4421730, 0xb24cf65b8612f81f}, + {0xc94930ae1d529cfc, 0xdee033f26797b627}, + {0xfb9b7cd9a4a7443c, 0x169840ef017da3b1}, + {0x9d412e0806e88aa5, 0x8e1f289560ee864e}, + {0xc491798a08a2ad4e, 0xf1a6f2bab92a27e2}, + {0xf5b5d7ec8acb58a2, 0xae10af696774b1db}, + {0x9991a6f3d6bf1765, 0xacca6da1e0a8ef29}, + {0xbff610b0cc6edd3f, 0x17fd090a58d32af3}, + {0xeff394dcff8a948e, 0xddfc4b4cef07f5b0}, + {0x95f83d0a1fb69cd9, 0x4abdaf101564f98e}, + {0xbb764c4ca7a4440f, 0x9d6d1ad41abe37f1}, + {0xea53df5fd18d5513, 0x84c86189216dc5ed}, + {0x92746b9be2f8552c, 0x32fd3cf5b4e49bb4}, + {0xb7118682dbb66a77, 0x3fbc8c33221dc2a1}, + {0xe4d5e82392a40515, 0x0fabaf3feaa5334a}, + {0x8f05b1163ba6832d, 0x29cb4d87f2a7400e}, + {0xb2c71d5bca9023f8, 0x743e20e9ef511012}, + {0xdf78e4b2bd342cf6, 0x914da9246b255416}, + {0x8bab8eefb6409c1a, 0x1ad089b6c2f7548e}, + {0xae9672aba3d0c320, 0xa184ac2473b529b1}, + {0xda3c0f568cc4f3e8, 0xc9e5d72d90a2741e}, + {0x8865899617fb1871, 0x7e2fa67c7a658892}, + {0xaa7eebfb9df9de8d, 0xddbb901b98feeab7}, + {0xd51ea6fa85785631, 0x552a74227f3ea565}, + {0x8533285c936b35de, 0xd53a88958f87275f}, + {0xa67ff273b8460356, 0x8a892abaf368f137}, + {0xd01fef10a657842c, 0x2d2b7569b0432d85}, + {0x8213f56a67f6b29b, 0x9c3b29620e29fc73}, + {0xa298f2c501f45f42, 0x8349f3ba91b47b8f}, + {0xcb3f2f7642717713, 0x241c70a936219a73}, + {0xfe0efb53d30dd4d7, 0xed238cd383aa0110}, + {0x9ec95d1463e8a506, 0xf4363804324a40aa}, + {0xc67bb4597ce2ce48, 0xb143c6053edcd0d5}, + {0xf81aa16fdc1b81da, 0xdd94b7868e94050a}, + {0x9b10a4e5e9913128, 0xca7cf2b4191c8326}, + {0xc1d4ce1f63f57d72, 0xfd1c2f611f63a3f0}, + {0xf24a01a73cf2dccf, 0xbc633b39673c8cec}, + {0x976e41088617ca01, 0xd5be0503e085d813}, + {0xbd49d14aa79dbc82, 0x4b2d8644d8a74e18}, + {0xec9c459d51852ba2, 0xddf8e7d60ed1219e}, + {0x93e1ab8252f33b45, 0xcabb90e5c942b503}, + {0xb8da1662e7b00a17, 0x3d6a751f3b936243}, + {0xe7109bfba19c0c9d, 0x0cc512670a783ad4}, + {0x906a617d450187e2, 0x27fb2b80668b24c5}, + {0xb484f9dc9641e9da, 0xb1f9f660802dedf6}, + {0xe1a63853bbd26451, 0x5e7873f8a0396973}, + {0x8d07e33455637eb2, 0xdb0b487b6423e1e8}, + {0xb049dc016abc5e5f, 0x91ce1a9a3d2cda62}, + {0xdc5c5301c56b75f7, 0x7641a140cc7810fb}, + {0x89b9b3e11b6329ba, 0xa9e904c87fcb0a9d}, + {0xac2820d9623bf429, 0x546345fa9fbdcd44}, + {0xd732290fbacaf133, 0xa97c177947ad4095}, + {0x867f59a9d4bed6c0, 0x49ed8eabcccc485d}, + {0xa81f301449ee8c70, 0x5c68f256bfff5a74}, + {0xd226fc195c6a2f8c, 0x73832eec6fff3111}, + {0x83585d8fd9c25db7, 0xc831fd53c5ff7eab}, + {0xa42e74f3d032f525, 0xba3e7ca8b77f5e55}, + {0xcd3a1230c43fb26f, 0x28ce1bd2e55f35eb}, + {0x80444b5e7aa7cf85, 0x7980d163cf5b81b3}, + {0xa0555e361951c366, 0xd7e105bcc332621f}, + {0xc86ab5c39fa63440, 0x8dd9472bf3fefaa7}, + {0xfa856334878fc150, 0xb14f98f6f0feb951}, + {0x9c935e00d4b9d8d2, 0x6ed1bf9a569f33d3}, + {0xc3b8358109e84f07, 0x0a862f80ec4700c8}, + {0xf4a642e14c6262c8, 0xcd27bb612758c0fa}, + {0x98e7e9cccfbd7dbd, 0x8038d51cb897789c}, + {0xbf21e44003acdd2c, 0xe0470a63e6bd56c3}, + {0xeeea5d5004981478, 0x1858ccfce06cac74}, + {0x95527a5202df0ccb, 0x0f37801e0c43ebc8}, + {0xbaa718e68396cffd, 0xd30560258f54e6ba}, + {0xe950df20247c83fd, 0x47c6b82ef32a2069}, + {0x91d28b7416cdd27e, 0x4cdc331d57fa5441}, + {0xb6472e511c81471d, 0xe0133fe4adf8e952}, + {0xe3d8f9e563a198e5, 0x58180fddd97723a6}, + {0x8e679c2f5e44ff8f, 0x570f09eaa7ea7648}, + {0xb201833b35d63f73, 0x2cd2cc6551e513da}, + {0xde81e40a034bcf4f, 0xf8077f7ea65e58d1}, + {0x8b112e86420f6191, 0xfb04afaf27faf782}, + {0xadd57a27d29339f6, 0x79c5db9af1f9b563}, + {0xd94ad8b1c7380874, 0x18375281ae7822bc}, + {0x87cec76f1c830548, 0x8f2293910d0b15b5}, + {0xa9c2794ae3a3c69a, 0xb2eb3875504ddb22}, + {0xd433179d9c8cb841, 0x5fa60692a46151eb}, + {0x849feec281d7f328, 0xdbc7c41ba6bcd333}, + {0xa5c7ea73224deff3, 0x12b9b522906c0800}, + {0xcf39e50feae16bef, 0xd768226b34870a00}, + {0x81842f29f2cce375, 0xe6a1158300d46640}, + {0xa1e53af46f801c53, 0x60495ae3c1097fd0}, + {0xca5e89b18b602368, 0x385bb19cb14bdfc4}, + {0xfcf62c1dee382c42, 0x46729e03dd9ed7b5}, + {0x9e19db92b4e31ba9, 0x6c07a2c26a8346d1}, + {0xc5a05277621be293, 0xc7098b7305241885}, + {0xf70867153aa2db38, 0xb8cbee4fc66d1ea7} +#else + {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b}, + {0xce5d73ff402d98e3, 0xfb0a3d212dc81290}, + {0xa6b34ad8c9dfc06f, 0xf42faa48c0ea481f}, + {0x86a8d39ef77164bc, 0xae5dff9c02033198}, + {0xd98ddaee19068c76, 0x3badd624dd9b0958}, + {0xafbd2350644eeacf, 0xe5d1929ef90898fb}, + {0x8df5efabc5979c8f, 0xca8d3ffa1ef463c2}, + {0xe55990879ddcaabd, 0xcc420a6a101d0516}, + {0xb94470938fa89bce, 0xf808e40e8d5b3e6a}, + {0x95a8637627989aad, 0xdde7001379a44aa9}, + {0xf1c90080baf72cb1, 0x5324c68b12dd6339}, + {0xc350000000000000, 0x0000000000000000}, + {0x9dc5ada82b70b59d, 0xf020000000000000}, + {0xfee50b7025c36a08, 0x02f236d04753d5b4}, + {0xcde6fd5e09abcf26, 0xed4c0226b55e6f86}, + {0xa6539930bf6bff45, 0x84db8346b786151c}, + {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b2}, + {0xd910f7ff28069da4, 0x1b2ba1518094da04}, + {0xaf58416654a6babb, 0x387ac8d1970027b2}, + {0x8da471a9de737e24, 0x5ceaecfed289e5d2}, + {0xe4d5e82392a40515, 0x0fabaf3feaa5334a}, + {0xb8da1662e7b00a17, 0x3d6a751f3b936243}, + {0x95527a5202df0ccb, 0x0f37801e0c43ebc8} +#endif +}; + +#if !FMT_USE_FULL_CACHE_DRAGONBOX +template +const uint64_t basic_data::powers_of_5_64[] = { + 0x0000000000000001, 0x0000000000000005, 0x0000000000000019, + 0x000000000000007d, 0x0000000000000271, 0x0000000000000c35, + 0x0000000000003d09, 0x000000000001312d, 0x000000000005f5e1, + 0x00000000001dcd65, 0x00000000009502f9, 0x0000000002e90edd, + 0x000000000e8d4a51, 0x0000000048c27395, 0x000000016bcc41e9, + 0x000000071afd498d, 0x0000002386f26fc1, 0x000000b1a2bc2ec5, + 0x000003782dace9d9, 0x00001158e460913d, 0x000056bc75e2d631, + 0x0001b1ae4d6e2ef5, 0x000878678326eac9, 0x002a5a058fc295ed, + 0x00d3c21bcecceda1, 0x0422ca8b0a00a425, 0x14adf4b7320334b9}; + +template +const uint32_t basic_data::dragonbox_pow10_recovery_errors[] = { + 0x50001400, 0x54044100, 0x54014555, 0x55954415, 0x54115555, 0x00000001, + 0x50000000, 0x00104000, 0x54010004, 0x05004001, 0x55555544, 0x41545555, + 0x54040551, 0x15445545, 0x51555514, 0x10000015, 0x00101100, 0x01100015, + 0x00000000, 0x00000000, 0x00000000, 0x00000000, 0x04450514, 0x45414110, + 0x55555145, 0x50544050, 0x15040155, 0x11054140, 0x50111514, 0x11451454, + 0x00400541, 0x00000000, 0x55555450, 0x10056551, 0x10054011, 0x55551014, + 0x69514555, 0x05151109, 0x00155555}; +#endif + template const char basic_data::foreground_color[] = "\x1b[38;2;"; template @@ -366,6 +1088,10 @@ class fp { private: using significand_type = uint64_t; + template + using is_supported_float = bool_constant; + public: significand_type f; int e; @@ -388,63 +1114,38 @@ class fp { template explicit fp(Double d) { assign(d); } // Assigns d to this and return true iff predecessor is closer than successor. - template - bool assign(Double d) { - // Assume double is in the format [sign][exponent][significand]. - using limits = std::numeric_limits; + template ::value)> + bool assign(Float d) { + // Assume float is in the format [sign][exponent][significand]. + using limits = std::numeric_limits; + const int float_significand_size = limits::digits - 1; const int exponent_size = - bits::value - double_significand_size - 1; // -1 for sign - const uint64_t significand_mask = implicit_bit - 1; + bits::value - float_significand_size - 1; // -1 for sign + const uint64_t float_implicit_bit = 1ULL << float_significand_size; + const uint64_t significand_mask = float_implicit_bit - 1; const uint64_t exponent_mask = (~0ULL >> 1) & ~significand_mask; const int exponent_bias = (1 << exponent_size) - limits::max_exponent - 1; - auto u = bit_cast(d); + constexpr bool is_double = sizeof(Float) == sizeof(uint64_t); + auto u = bit_cast>(d); f = u & significand_mask; int biased_e = - static_cast((u & exponent_mask) >> double_significand_size); + static_cast((u & exponent_mask) >> float_significand_size); // Predecessor is closer if d is a normalized power of 2 (f == 0) other than // the smallest normalized number (biased_e > 1). bool is_predecessor_closer = f == 0 && biased_e > 1; if (biased_e != 0) - f += implicit_bit; + f += float_implicit_bit; else biased_e = 1; // Subnormals use biased exponent 1 (min exponent). - e = biased_e - exponent_bias - double_significand_size; + e = biased_e - exponent_bias - float_significand_size; return is_predecessor_closer; } - template - bool assign(Double) { + template ::value)> + bool assign(Float) { *this = fp(); return false; } - - // Assigns d to this together with computing lower and upper boundaries, - // where a boundary is a value half way between the number and its predecessor - // (lower) or successor (upper). The upper boundary is normalized and lower - // has the same exponent but may be not normalized. - template boundaries assign_with_boundaries(Double d) { - bool is_lower_closer = assign(d); - fp lower = - is_lower_closer ? fp((f << 2) - 1, e - 2) : fp((f << 1) - 1, e - 1); - // 1 in normalize accounts for the exponent shift above. - fp upper = normalize<1>(fp((f << 1) + 1, e - 1)); - lower.f <<= lower.e - upper.e; - return boundaries{lower.f, upper.f}; - } - - template boundaries assign_float_with_boundaries(Double d) { - assign(d); - constexpr int min_normal_e = std::numeric_limits::min_exponent - - std::numeric_limits::digits; - significand_type half_ulp = 1 << (std::numeric_limits::digits - - std::numeric_limits::digits - 1); - if (min_normal_e > e) half_ulp <<= min_normal_e - e; - fp upper = normalize<0>(fp(f + half_ulp, e)); - fp lower = fp( - f - (half_ulp >> ((f == implicit_bit && e > min_normal_e) ? 1 : 0)), e); - lower.f <<= lower.e - upper.e; - return boundaries{lower.f, upper.f}; - } }; // Normalizes the value converted from double and multiplied by (1 << SHIFT). @@ -488,11 +1189,12 @@ inline fp operator*(fp x, fp y) { return {multiply(x.f, y.f), x.e + y.e + 64}; } // Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its // (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`. inline fp get_cached_power(int min_exponent, int& pow10_exponent) { - const int64_t one_over_log2_10 = 0x4d104d42; // round(pow(2, 32) / log2(10)) + const int shift = 32; + const auto significand = static_cast(data::log10_2_significand); int index = static_cast( - ((min_exponent + fp::significand_size - 1) * one_over_log2_10 + - ((int64_t(1) << 32) - 1)) // ceil - >> 32 // arithmetic shift + ((min_exponent + fp::significand_size - 1) * (significand >> shift) + + ((int64_t(1) << shift) - 1)) // ceil + >> 32 // arithmetic shift ); // Decimal exponent of the first (smallest) cached power of 10. const int first_dec_exp = -348; @@ -500,7 +1202,8 @@ inline fp get_cached_power(int min_exponent, int& pow10_exponent) { const int dec_exp_step = 8; index = (index - first_dec_exp - 1) / dec_exp_step + 1; pow10_exponent = first_dec_exp + index * dec_exp_step; - return {data::pow10_significands[index], data::pow10_exponents[index]}; + return {data::grisu_pow10_significands[index], + data::grisu_pow10_exponents[index]}; } // A simple accumulator to hold the sums of terms in bigint::square if uint128_t @@ -559,9 +1262,8 @@ class bigint { FMT_ASSERT(compare(*this, other) >= 0, ""); bigit borrow = 0; int i = other.exp_ - exp_; - for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j) { + for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j) subtract_bigits(i, other.bigits_[j], borrow); - } while (borrow > 0) subtract_bigits(i, 0, borrow); remove_leading_zeros(); } @@ -733,22 +1435,26 @@ class bigint { exp_ *= 2; } + // If this bigint has a bigger exponent than other, adds trailing zero to make + // exponents equal. This simplifies some operations such as subtraction. + void align(const bigint& other) { + int exp_difference = exp_ - other.exp_; + if (exp_difference <= 0) return; + int num_bigits = static_cast(bigits_.size()); + bigits_.resize(to_unsigned(num_bigits + exp_difference)); + for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j) + bigits_[j] = bigits_[i]; + std::uninitialized_fill_n(bigits_.data(), exp_difference, 0); + exp_ -= exp_difference; + } + // Divides this bignum by divisor, assigning the remainder to this and // returning the quotient. int divmod_assign(const bigint& divisor) { FMT_ASSERT(this != &divisor, ""); if (compare(*this, divisor) < 0) return 0; - int num_bigits = static_cast(bigits_.size()); FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, ""); - int exp_difference = exp_ - divisor.exp_; - if (exp_difference > 0) { - // Align bigints by adding trailing zeros to simplify subtraction. - bigits_.resize(to_unsigned(num_bigits + exp_difference)); - for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j) - bigits_[j] = bigits_[i]; - std::uninitialized_fill_n(bigits_.data(), exp_difference, 0); - exp_ -= exp_difference; - } + align(divisor); int quotient = 0; do { subtract_aligned(divisor); @@ -788,20 +1494,6 @@ enum result { }; } -// A version of count_digits optimized for grisu_gen_digits. -inline int grisu_count_digits(uint32_t n) { - if (n < 10) return 1; - if (n < 100) return 2; - if (n < 1000) return 3; - if (n < 10000) return 4; - if (n < 100000) return 5; - if (n < 1000000) return 6; - if (n < 10000000) return 7; - if (n < 100000000) return 8; - if (n < 1000000000) return 9; - return 10; -} - // Generates output using the Grisu digit-gen algorithm. // error: the size of the region (lower, upper) outside of which numbers // definitely do not round to value (Delta in Grisu3). @@ -817,7 +1509,7 @@ FMT_ALWAYS_INLINE digits::result grisu_gen_digits(fp value, uint64_t error, FMT_ASSERT(integral == value.f >> -one.e, ""); // The fractional part of scaled value (p2 in Grisu) c = value % one. uint64_t fractional = value.f & (one.f - 1); - exp = grisu_count_digits(integral); // kappa in Grisu. + exp = count_digits(integral); // kappa in Grisu. // Divide by 10 to prevent overflow. auto result = handler.on_start(data::powers_of_10_64[exp - 1] << -one.e, value.f / 10, error * 10, exp); @@ -867,8 +1559,7 @@ FMT_ALWAYS_INLINE digits::result grisu_gen_digits(fp value, uint64_t error, FMT_ASSERT(false, "invalid number of digits"); } --exp; - uint64_t remainder = - (static_cast(integral) << -one.e) + fractional; + auto remainder = (static_cast(integral) << -one.e) + fractional; result = handler.on_digit(static_cast('0' + digit), data::powers_of_10_64[exp] << -one.e, remainder, error, exp, true); @@ -878,8 +1569,7 @@ FMT_ALWAYS_INLINE digits::result grisu_gen_digits(fp value, uint64_t error, for (;;) { fractional *= 10; error *= 10; - char digit = - static_cast('0' + static_cast(fractional >> -one.e)); + char digit = static_cast('0' + (fractional >> -one.e)); fractional &= one.f - 1; --exp; result = handler.on_digit(digit, one.f, fractional, error, exp, false); @@ -916,6 +1606,7 @@ struct fixed_handler { uint64_t error, int, bool integral) { FMT_ASSERT(remainder < divisor, ""); buf[size++] = digit; + if (!integral && error >= remainder) return digits::error; if (size < precision) return digits::more; if (!integral) { // Check if error * 2 < divisor with overflow prevention. @@ -935,59 +1626,684 @@ struct fixed_handler { } if (buf[0] > '9') { buf[0] = '1'; - buf[size++] = '0'; + if (fixed) + buf[size++] = '0'; + else + ++exp10; } return digits::done; } }; -// The shortest representation digit handler. -struct grisu_shortest_handler { - char* buf; - int size; - // Distance between scaled value and upper bound (wp_W in Grisu3). - uint64_t diff; +// Implementation of Dragonbox algorithm: https://github.com/jk-jeon/dragonbox. +namespace dragonbox { +// Computes 128-bit result of multiplication of two 64-bit unsigned integers. +FMT_SAFEBUFFERS inline uint128_wrapper umul128(uint64_t x, + uint64_t y) FMT_NOEXCEPT { +#if FMT_USE_INT128 + return static_cast(x) * static_cast(y); +#elif defined(_MSC_VER) && defined(_M_X64) + uint128_wrapper result; + result.low_ = _umul128(x, y, &result.high_); + return result; +#else + const uint64_t mask = (uint64_t(1) << 32) - uint64_t(1); - digits::result on_start(uint64_t, uint64_t, uint64_t, int&) { - return digits::more; + uint64_t a = x >> 32; + uint64_t b = x & mask; + uint64_t c = y >> 32; + uint64_t d = y & mask; + + uint64_t ac = a * c; + uint64_t bc = b * c; + uint64_t ad = a * d; + uint64_t bd = b * d; + + uint64_t intermediate = (bd >> 32) + (ad & mask) + (bc & mask); + + return {ac + (intermediate >> 32) + (ad >> 32) + (bc >> 32), + (intermediate << 32) + (bd & mask)}; +#endif +} + +// Computes upper 64 bits of multiplication of two 64-bit unsigned integers. +FMT_SAFEBUFFERS inline uint64_t umul128_upper64(uint64_t x, + uint64_t y) FMT_NOEXCEPT { +#if FMT_USE_INT128 + auto p = static_cast(x) * static_cast(y); + return static_cast(p >> 64); +#elif defined(_MSC_VER) && defined(_M_X64) + return __umulh(x, y); +#else + return umul128(x, y).high(); +#endif +} + +// Computes upper 64 bits of multiplication of a 64-bit unsigned integer and a +// 128-bit unsigned integer. +FMT_SAFEBUFFERS inline uint64_t umul192_upper64(uint64_t x, uint128_wrapper y) + FMT_NOEXCEPT { + uint128_wrapper g0 = umul128(x, y.high()); + g0 += umul128_upper64(x, y.low()); + return g0.high(); +} + +// Computes upper 32 bits of multiplication of a 32-bit unsigned integer and a +// 64-bit unsigned integer. +inline uint32_t umul96_upper32(uint32_t x, uint64_t y) FMT_NOEXCEPT { + return static_cast(umul128_upper64(x, y)); +} + +// Computes middle 64 bits of multiplication of a 64-bit unsigned integer and a +// 128-bit unsigned integer. +FMT_SAFEBUFFERS inline uint64_t umul192_middle64(uint64_t x, uint128_wrapper y) + FMT_NOEXCEPT { + uint64_t g01 = x * y.high(); + uint64_t g10 = umul128_upper64(x, y.low()); + return g01 + g10; +} + +// Computes lower 64 bits of multiplication of a 32-bit unsigned integer and a +// 64-bit unsigned integer. +inline uint64_t umul96_lower64(uint32_t x, uint64_t y) FMT_NOEXCEPT { + return x * y; +} + +// Computes floor(log10(pow(2, e))) for e in [-1700, 1700] using the method from +// https://fmt.dev/papers/Grisu-Exact.pdf#page=5, section 3.4. +inline int floor_log10_pow2(int e) FMT_NOEXCEPT { + FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent"); + const int shift = 22; + return (e * static_cast(data::log10_2_significand >> (64 - shift))) >> + shift; +} + +// Various fast log computations. +inline int floor_log2_pow10(int e) FMT_NOEXCEPT { + FMT_ASSERT(e <= 1233 && e >= -1233, "too large exponent"); + const uint64_t log2_10_integer_part = 3; + const uint64_t log2_10_fractional_digits = 0x5269e12f346e2bf9; + const int shift_amount = 19; + return (e * static_cast( + (log2_10_integer_part << shift_amount) | + (log2_10_fractional_digits >> (64 - shift_amount)))) >> + shift_amount; +} +inline int floor_log10_pow2_minus_log10_4_over_3(int e) FMT_NOEXCEPT { + FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent"); + const uint64_t log10_4_over_3_fractional_digits = 0x1ffbfc2bbc780375; + const int shift_amount = 22; + return (e * static_cast(data::log10_2_significand >> + (64 - shift_amount)) - + static_cast(log10_4_over_3_fractional_digits >> + (64 - shift_amount))) >> + shift_amount; +} + +// Returns true iff x is divisible by pow(2, exp). +inline bool divisible_by_power_of_2(uint32_t x, int exp) FMT_NOEXCEPT { + FMT_ASSERT(exp >= 1, ""); + FMT_ASSERT(x != 0, ""); +#ifdef FMT_BUILTIN_CTZ + return FMT_BUILTIN_CTZ(x) >= exp; +#else + return exp < num_bits() && x == ((x >> exp) << exp); +#endif +} +inline bool divisible_by_power_of_2(uint64_t x, int exp) FMT_NOEXCEPT { + FMT_ASSERT(exp >= 1, ""); + FMT_ASSERT(x != 0, ""); +#ifdef FMT_BUILTIN_CTZLL + return FMT_BUILTIN_CTZLL(x) >= exp; +#else + return exp < num_bits()) && x == ((x >> exp) << exp); +#endif +} + +// Returns true iff x is divisible by pow(5, exp). +inline bool divisible_by_power_of_5(uint32_t x, int exp) FMT_NOEXCEPT { + FMT_ASSERT(exp <= 10, "too large exponent"); + return x * data::divtest_table_for_pow5_32[exp].mod_inv <= + data::divtest_table_for_pow5_32[exp].max_quotient; +} +inline bool divisible_by_power_of_5(uint64_t x, int exp) FMT_NOEXCEPT { + FMT_ASSERT(exp <= 23, "too large exponent"); + return x * data::divtest_table_for_pow5_64[exp].mod_inv <= + data::divtest_table_for_pow5_64[exp].max_quotient; +} + +// Replaces n by floor(n / pow(5, N)) returning true if and only if n is +// divisible by pow(5, N). +// Precondition: n <= 2 * pow(5, N + 1). +template +bool check_divisibility_and_divide_by_pow5(uint32_t& n) FMT_NOEXCEPT { + static constexpr struct { + uint32_t magic_number; + int bits_for_comparison; + uint32_t threshold; + int shift_amount; + } infos[] = {{0xcccd, 16, 0x3333, 18}, {0xa429, 8, 0x0a, 20}}; + constexpr auto info = infos[N - 1]; + n *= info.magic_number; + const uint32_t comparison_mask = (1u << info.bits_for_comparison) - 1; + bool result = (n & comparison_mask) <= info.threshold; + n >>= info.shift_amount; + return result; +} + +// Computes floor(n / pow(10, N)) for small n and N. +// Precondition: n <= pow(10, N + 1). +template uint32_t small_division_by_pow10(uint32_t n) FMT_NOEXCEPT { + static constexpr struct { + uint32_t magic_number; + int shift_amount; + uint32_t divisor_times_10; + } infos[] = {{0xcccd, 19, 100}, {0xa3d8, 22, 1000}}; + constexpr auto info = infos[N - 1]; + FMT_ASSERT(n <= info.divisor_times_10, "n is too large"); + return n * info.magic_number >> info.shift_amount; +} + +// Computes floor(n / 10^(kappa + 1)) (float) +inline uint32_t divide_by_10_to_kappa_plus_1(uint32_t n) FMT_NOEXCEPT { + return n / float_info::big_divisor; +} +// Computes floor(n / 10^(kappa + 1)) (double) +inline uint64_t divide_by_10_to_kappa_plus_1(uint64_t n) FMT_NOEXCEPT { + return umul128_upper64(n, 0x83126e978d4fdf3c) >> 9; +} + +// Various subroutines using pow10 cache +template struct cache_accessor; + +template <> struct cache_accessor { + using carrier_uint = float_info::carrier_uint; + using cache_entry_type = uint64_t; + + static uint64_t get_cached_power(int k) FMT_NOEXCEPT { + FMT_ASSERT(k >= float_info::min_k && k <= float_info::max_k, + "k is out of range"); + return data::dragonbox_pow10_significands_64[k - float_info::min_k]; } - // Decrement the generated number approaching value from above. - void round(uint64_t d, uint64_t divisor, uint64_t& remainder, - uint64_t error) { - while ( - remainder < d && error - remainder >= divisor && - (remainder + divisor < d || d - remainder >= remainder + divisor - d)) { - --buf[size - 1]; - remainder += divisor; - } + static carrier_uint compute_mul(carrier_uint u, + const cache_entry_type& cache) FMT_NOEXCEPT { + return umul96_upper32(u, cache); } - // Implements Grisu's round_weed. - digits::result on_digit(char digit, uint64_t divisor, uint64_t remainder, - uint64_t error, int exp, bool integral) { - buf[size++] = digit; - if (remainder >= error) return digits::more; - uint64_t unit = integral ? 1 : data::powers_of_10_64[-exp]; - uint64_t up = (diff - 1) * unit; // wp_Wup - round(up, divisor, remainder, error); - uint64_t down = (diff + 1) * unit; // wp_Wdown - if (remainder < down && error - remainder >= divisor && - (remainder + divisor < down || - down - remainder > remainder + divisor - down)) { - return digits::error; - } - return 2 * unit <= remainder && remainder <= error - 4 * unit - ? digits::done - : digits::error; + static uint32_t compute_delta(const cache_entry_type& cache, + int beta_minus_1) FMT_NOEXCEPT { + return static_cast(cache >> (64 - 1 - beta_minus_1)); + } + + static bool compute_mul_parity(carrier_uint two_f, + const cache_entry_type& cache, + int beta_minus_1) FMT_NOEXCEPT { + FMT_ASSERT(beta_minus_1 >= 1, ""); + FMT_ASSERT(beta_minus_1 < 64, ""); + + return ((umul96_lower64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0; + } + + static carrier_uint compute_left_endpoint_for_shorter_interval_case( + const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT { + return static_cast( + (cache - (cache >> (float_info::significand_bits + 2))) >> + (64 - float_info::significand_bits - 1 - beta_minus_1)); + } + + static carrier_uint compute_right_endpoint_for_shorter_interval_case( + const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT { + return static_cast( + (cache + (cache >> (float_info::significand_bits + 1))) >> + (64 - float_info::significand_bits - 1 - beta_minus_1)); + } + + static carrier_uint compute_round_up_for_shorter_interval_case( + const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT { + return (static_cast( + cache >> + (64 - float_info::significand_bits - 2 - beta_minus_1)) + + 1) / + 2; } }; +template <> struct cache_accessor { + using carrier_uint = float_info::carrier_uint; + using cache_entry_type = uint128_wrapper; + + static uint128_wrapper get_cached_power(int k) FMT_NOEXCEPT { + FMT_ASSERT(k >= float_info::min_k && k <= float_info::max_k, + "k is out of range"); + +#if FMT_USE_FULL_CACHE_DRAGONBOX + return data::dragonbox_pow10_significands_128[k - + float_info::min_k]; +#else + static const int compression_ratio = 27; + + // Compute base index. + int cache_index = (k - float_info::min_k) / compression_ratio; + int kb = cache_index * compression_ratio + float_info::min_k; + int offset = k - kb; + + // Get base cache. + uint128_wrapper base_cache = + data::dragonbox_pow10_significands_128[cache_index]; + if (offset == 0) return base_cache; + + // Compute the required amount of bit-shift. + int alpha = floor_log2_pow10(kb + offset) - floor_log2_pow10(kb) - offset; + FMT_ASSERT(alpha > 0 && alpha < 64, "shifting error detected"); + + // Try to recover the real cache. + uint64_t pow5 = data::powers_of_5_64[offset]; + uint128_wrapper recovered_cache = umul128(base_cache.high(), pow5); + uint128_wrapper middle_low = + umul128(base_cache.low() - (kb < 0 ? 1 : 0), pow5); + + recovered_cache += middle_low.high(); + + uint64_t high_to_middle = recovered_cache.high() << (64 - alpha); + uint64_t middle_to_low = recovered_cache.low() << (64 - alpha); + + recovered_cache = + uint128_wrapper{(recovered_cache.low() >> alpha) | high_to_middle, + ((middle_low.low() >> alpha) | middle_to_low)}; + + if (kb < 0) recovered_cache += 1; + + // Get error. + int error_idx = (k - float_info::min_k) / 16; + uint32_t error = (data::dragonbox_pow10_recovery_errors[error_idx] >> + ((k - float_info::min_k) % 16) * 2) & + 0x3; + + // Add the error back. + FMT_ASSERT(recovered_cache.low() + error >= recovered_cache.low(), ""); + return {recovered_cache.high(), recovered_cache.low() + error}; +#endif + } + + static carrier_uint compute_mul(carrier_uint u, + const cache_entry_type& cache) FMT_NOEXCEPT { + return umul192_upper64(u, cache); + } + + static uint32_t compute_delta(cache_entry_type const& cache, + int beta_minus_1) FMT_NOEXCEPT { + return static_cast(cache.high() >> (64 - 1 - beta_minus_1)); + } + + static bool compute_mul_parity(carrier_uint two_f, + const cache_entry_type& cache, + int beta_minus_1) FMT_NOEXCEPT { + FMT_ASSERT(beta_minus_1 >= 1, ""); + FMT_ASSERT(beta_minus_1 < 64, ""); + + return ((umul192_middle64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0; + } + + static carrier_uint compute_left_endpoint_for_shorter_interval_case( + const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT { + return (cache.high() - + (cache.high() >> (float_info::significand_bits + 2))) >> + (64 - float_info::significand_bits - 1 - beta_minus_1); + } + + static carrier_uint compute_right_endpoint_for_shorter_interval_case( + const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT { + return (cache.high() + + (cache.high() >> (float_info::significand_bits + 1))) >> + (64 - float_info::significand_bits - 1 - beta_minus_1); + } + + static carrier_uint compute_round_up_for_shorter_interval_case( + const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT { + return ((cache.high() >> + (64 - float_info::significand_bits - 2 - beta_minus_1)) + + 1) / + 2; + } +}; + +// Various integer checks +template +bool is_left_endpoint_integer_shorter_interval(int exponent) FMT_NOEXCEPT { + return exponent >= + float_info< + T>::case_shorter_interval_left_endpoint_lower_threshold && + exponent <= + float_info::case_shorter_interval_left_endpoint_upper_threshold; +} +template +bool is_endpoint_integer(typename float_info::carrier_uint two_f, + int exponent, int minus_k) FMT_NOEXCEPT { + if (exponent < float_info::case_fc_pm_half_lower_threshold) return false; + // For k >= 0. + if (exponent <= float_info::case_fc_pm_half_upper_threshold) return true; + // For k < 0. + if (exponent > float_info::divisibility_check_by_5_threshold) return false; + return divisible_by_power_of_5(two_f, minus_k); +} + +template +bool is_center_integer(typename float_info::carrier_uint two_f, int exponent, + int minus_k) FMT_NOEXCEPT { + // Exponent for 5 is negative. + if (exponent > float_info::divisibility_check_by_5_threshold) return false; + if (exponent > float_info::case_fc_upper_threshold) + return divisible_by_power_of_5(two_f, minus_k); + // Both exponents are nonnegative. + if (exponent >= float_info::case_fc_lower_threshold) return true; + // Exponent for 2 is negative. + return divisible_by_power_of_2(two_f, minus_k - exponent + 1); +} + +// Remove trailing zeros from n and return the number of zeros removed (float) +FMT_ALWAYS_INLINE int remove_trailing_zeros(uint32_t& n) FMT_NOEXCEPT { +#ifdef FMT_BUILTIN_CTZ + int t = FMT_BUILTIN_CTZ(n); +#else + int t = ctz(n); +#endif + if (t > float_info::max_trailing_zeros) + t = float_info::max_trailing_zeros; + + const uint32_t mod_inv1 = 0xcccccccd; + const uint32_t max_quotient1 = 0x33333333; + const uint32_t mod_inv2 = 0xc28f5c29; + const uint32_t max_quotient2 = 0x0a3d70a3; + + int s = 0; + for (; s < t - 1; s += 2) { + if (n * mod_inv2 > max_quotient2) break; + n *= mod_inv2; + } + if (s < t && n * mod_inv1 <= max_quotient1) { + n *= mod_inv1; + ++s; + } + n >>= s; + return s; +} + +// Removes trailing zeros and returns the number of zeros removed (double) +FMT_ALWAYS_INLINE int remove_trailing_zeros(uint64_t& n) FMT_NOEXCEPT { +#ifdef FMT_BUILTIN_CTZLL + int t = FMT_BUILTIN_CTZLL(n); +#else + int t = ctzll(n); +#endif + if (t > float_info::max_trailing_zeros) + t = float_info::max_trailing_zeros; + // Divide by 10^8 and reduce to 32-bits + // Since ret_value.significand <= (2^64 - 1) / 1000 < 10^17, + // both of the quotient and the r should fit in 32-bits + + const uint32_t mod_inv1 = 0xcccccccd; + const uint32_t max_quotient1 = 0x33333333; + const uint64_t mod_inv8 = 0xc767074b22e90e21; + const uint64_t max_quotient8 = 0x00002af31dc46118; + + // If the number is divisible by 1'0000'0000, work with the quotient + if (t >= 8) { + auto quotient_candidate = n * mod_inv8; + + if (quotient_candidate <= max_quotient8) { + auto quotient = static_cast(quotient_candidate >> 8); + + int s = 8; + for (; s < t; ++s) { + if (quotient * mod_inv1 > max_quotient1) break; + quotient *= mod_inv1; + } + quotient >>= (s - 8); + n = quotient; + return s; + } + } + + // Otherwise, work with the remainder + auto quotient = static_cast(n / 100000000); + auto remainder = static_cast(n - 100000000 * quotient); + + if (t == 0 || remainder * mod_inv1 > max_quotient1) { + return 0; + } + remainder *= mod_inv1; + + if (t == 1 || remainder * mod_inv1 > max_quotient1) { + n = (remainder >> 1) + quotient * 10000000ull; + return 1; + } + remainder *= mod_inv1; + + if (t == 2 || remainder * mod_inv1 > max_quotient1) { + n = (remainder >> 2) + quotient * 1000000ull; + return 2; + } + remainder *= mod_inv1; + + if (t == 3 || remainder * mod_inv1 > max_quotient1) { + n = (remainder >> 3) + quotient * 100000ull; + return 3; + } + remainder *= mod_inv1; + + if (t == 4 || remainder * mod_inv1 > max_quotient1) { + n = (remainder >> 4) + quotient * 10000ull; + return 4; + } + remainder *= mod_inv1; + + if (t == 5 || remainder * mod_inv1 > max_quotient1) { + n = (remainder >> 5) + quotient * 1000ull; + return 5; + } + remainder *= mod_inv1; + + if (t == 6 || remainder * mod_inv1 > max_quotient1) { + n = (remainder >> 6) + quotient * 100ull; + return 6; + } + remainder *= mod_inv1; + + n = (remainder >> 7) + quotient * 10ull; + return 7; +} + +// The main algorithm for shorter interval case +template +FMT_ALWAYS_INLINE FMT_SAFEBUFFERS decimal_fp shorter_interval_case( + int exponent) FMT_NOEXCEPT { + decimal_fp ret_value; + // Compute k and beta + const int minus_k = floor_log10_pow2_minus_log10_4_over_3(exponent); + const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k); + + // Compute xi and zi + using cache_entry_type = typename cache_accessor::cache_entry_type; + const cache_entry_type cache = cache_accessor::get_cached_power(-minus_k); + + auto xi = cache_accessor::compute_left_endpoint_for_shorter_interval_case( + cache, beta_minus_1); + auto zi = cache_accessor::compute_right_endpoint_for_shorter_interval_case( + cache, beta_minus_1); + + // If the left endpoint is not an integer, increase it + if (!is_left_endpoint_integer_shorter_interval(exponent)) ++xi; + + // Try bigger divisor + ret_value.significand = zi / 10; + + // If succeed, remove trailing zeros if necessary and return + if (ret_value.significand * 10 >= xi) { + ret_value.exponent = minus_k + 1; + ret_value.exponent += remove_trailing_zeros(ret_value.significand); + return ret_value; + } + + // Otherwise, compute the round-up of y + ret_value.significand = + cache_accessor::compute_round_up_for_shorter_interval_case( + cache, beta_minus_1); + ret_value.exponent = minus_k; + + // When tie occurs, choose one of them according to the rule + if (exponent >= float_info::shorter_interval_tie_lower_threshold && + exponent <= float_info::shorter_interval_tie_upper_threshold) { + ret_value.significand = ret_value.significand % 2 == 0 + ? ret_value.significand + : ret_value.significand - 1; + } else if (ret_value.significand < xi) { + ++ret_value.significand; + } + return ret_value; +} + +template +FMT_SAFEBUFFERS decimal_fp to_decimal(T x) FMT_NOEXCEPT { + // Step 1: integer promotion & Schubfach multiplier calculation. + + using carrier_uint = typename float_info::carrier_uint; + using cache_entry_type = typename cache_accessor::cache_entry_type; + auto br = bit_cast(x); + + // Extract significand bits and exponent bits. + const carrier_uint significand_mask = + (static_cast(1) << float_info::significand_bits) - 1; + carrier_uint significand = (br & significand_mask); + int exponent = static_cast((br & exponent_mask()) >> + float_info::significand_bits); + + if (exponent != 0) { // Check if normal. + exponent += float_info::exponent_bias - float_info::significand_bits; + + // Shorter interval case; proceed like Schubfach. + if (significand == 0) return shorter_interval_case(exponent); + + significand |= + (static_cast(1) << float_info::significand_bits); + } else { + // Subnormal case; the interval is always regular. + if (significand == 0) return {0, 0}; + exponent = float_info::min_exponent - float_info::significand_bits; + } + + const bool include_left_endpoint = (significand % 2 == 0); + const bool include_right_endpoint = include_left_endpoint; + + // Compute k and beta. + const int minus_k = floor_log10_pow2(exponent) - float_info::kappa; + const cache_entry_type cache = cache_accessor::get_cached_power(-minus_k); + const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k); + + // Compute zi and deltai + // 10^kappa <= deltai < 10^(kappa + 1) + const uint32_t deltai = cache_accessor::compute_delta(cache, beta_minus_1); + const carrier_uint two_fc = significand << 1; + const carrier_uint two_fr = two_fc | 1; + const carrier_uint zi = + cache_accessor::compute_mul(two_fr << beta_minus_1, cache); + + // Step 2: Try larger divisor; remove trailing zeros if necessary + + // Using an upper bound on zi, we might be able to optimize the division + // better than the compiler; we are computing zi / big_divisor here + decimal_fp ret_value; + ret_value.significand = divide_by_10_to_kappa_plus_1(zi); + uint32_t r = static_cast(zi - float_info::big_divisor * + ret_value.significand); + + if (r > deltai) { + goto small_divisor_case_label; + } else if (r < deltai) { + // Exclude the right endpoint if necessary + if (r == 0 && !include_right_endpoint && + is_endpoint_integer(two_fr, exponent, minus_k)) { + --ret_value.significand; + r = float_info::big_divisor; + goto small_divisor_case_label; + } + } else { + // r == deltai; compare fractional parts + // Check conditions in the order different from the paper + // to take advantage of short-circuiting + const carrier_uint two_fl = two_fc - 1; + if ((!include_left_endpoint || + !is_endpoint_integer(two_fl, exponent, minus_k)) && + !cache_accessor::compute_mul_parity(two_fl, cache, beta_minus_1)) { + goto small_divisor_case_label; + } + } + ret_value.exponent = minus_k + float_info::kappa + 1; + + // We may need to remove trailing zeros + ret_value.exponent += remove_trailing_zeros(ret_value.significand); + return ret_value; + + // Step 3: Find the significand with the smaller divisor + +small_divisor_case_label: + ret_value.significand *= 10; + ret_value.exponent = minus_k + float_info::kappa; + + const uint32_t mask = (1u << float_info::kappa) - 1; + auto dist = r - (deltai / 2) + (float_info::small_divisor / 2); + + // Is dist divisible by 2^kappa? + if ((dist & mask) == 0) { + const bool approx_y_parity = + ((dist ^ (float_info::small_divisor / 2)) & 1) != 0; + dist >>= float_info::kappa; + + // Is dist divisible by 5^kappa? + if (check_divisibility_and_divide_by_pow5::kappa>(dist)) { + ret_value.significand += dist; + + // Check z^(f) >= epsilon^(f) + // We have either yi == zi - epsiloni or yi == (zi - epsiloni) - 1, + // where yi == zi - epsiloni if and only if z^(f) >= epsilon^(f) + // Since there are only 2 possibilities, we only need to care about the + // parity. Also, zi and r should have the same parity since the divisor + // is an even number + if (cache_accessor::compute_mul_parity(two_fc, cache, beta_minus_1) != + approx_y_parity) { + --ret_value.significand; + } else { + // If z^(f) >= epsilon^(f), we might have a tie + // when z^(f) == epsilon^(f), or equivalently, when y is an integer + if (is_center_integer(two_fc, exponent, minus_k)) { + ret_value.significand = ret_value.significand % 2 == 0 + ? ret_value.significand + : ret_value.significand - 1; + } + } + } + // Is dist not divisible by 5^kappa? + else { + ret_value.significand += dist; + } + } + // Is dist not divisible by 2^kappa? + else { + // Since we know dist is small, we might be able to optimize the division + // better than the compiler; we are computing dist / small_divisor here + ret_value.significand += + small_division_by_pow10::kappa>(dist); + } + return ret_value; +} +} // namespace dragonbox + // Formats value using a variation of the Fixed-Precision Positive // Floating-Point Printout ((FPP)^2) algorithm by Steele & White: // https://fmt.dev/p372-steele.pdf. template -void fallback_format(Double d, buffer& buf, int& exp10) { +void fallback_format(Double d, int num_digits, bool binary32, buffer& buf, + int& exp10) { bigint numerator; // 2 * R in (FPP)^2. bigint denominator; // 2 * S in (FPP)^2. // lower and upper are differences between value and corresponding boundaries. @@ -998,8 +2314,9 @@ void fallback_format(Double d, buffer& buf, int& exp10) { // Shift numerator and denominator by an extra bit or two (if lower boundary // is closer) to make lower and upper integers. This eliminates multiplication // by 2 during later computations. - // TODO: handle float - int shift = value.assign(d) ? 2 : 1; + const bool is_predecessor_closer = + binary32 ? value.assign(static_cast(d)) : value.assign(d); + int shift = is_predecessor_closer ? 2 : 1; uint64_t significand = value.f << shift; if (value.e >= 0) { numerator.assign(significand); @@ -1034,39 +2351,73 @@ void fallback_format(Double d, buffer& buf, int& exp10) { upper = &upper_store; } } - if (!upper) upper = &lower; // Invariant: value == (numerator / denominator) * pow(10, exp10). - bool even = (value.f & 1) == 0; - int num_digits = 0; - char* data = buf.data(); - for (;;) { - int digit = numerator.divmod_assign(denominator); - bool low = compare(numerator, lower) - even < 0; // numerator <[=] lower. - // numerator + upper >[=] pow10: - bool high = add_compare(numerator, *upper, denominator) + even > 0; - data[num_digits++] = static_cast('0' + digit); - if (low || high) { - if (!low) { - ++data[num_digits - 1]; - } else if (high) { - int result = add_compare(numerator, numerator, denominator); - // Round half to even. - if (result > 0 || (result == 0 && (digit % 2) != 0)) + if (num_digits < 0) { + // Generate the shortest representation. + if (!upper) upper = &lower; + bool even = (value.f & 1) == 0; + num_digits = 0; + char* data = buf.data(); + for (;;) { + int digit = numerator.divmod_assign(denominator); + bool low = compare(numerator, lower) - even < 0; // numerator <[=] lower. + // numerator + upper >[=] pow10: + bool high = add_compare(numerator, *upper, denominator) + even > 0; + data[num_digits++] = static_cast('0' + digit); + if (low || high) { + if (!low) { ++data[num_digits - 1]; + } else if (high) { + int result = add_compare(numerator, numerator, denominator); + // Round half to even. + if (result > 0 || (result == 0 && (digit % 2) != 0)) + ++data[num_digits - 1]; + } + buf.try_resize(to_unsigned(num_digits)); + exp10 -= num_digits - 1; + return; + } + numerator *= 10; + lower *= 10; + if (upper != &lower) *upper *= 10; + } + } + // Generate the given number of digits. + exp10 -= num_digits - 1; + if (num_digits == 0) { + buf.try_resize(1); + denominator *= 10; + buf[0] = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0'; + return; + } + buf.try_resize(to_unsigned(num_digits)); + for (int i = 0; i < num_digits - 1; ++i) { + int digit = numerator.divmod_assign(denominator); + buf[i] = static_cast('0' + digit); + numerator *= 10; + } + int digit = numerator.divmod_assign(denominator); + auto result = add_compare(numerator, numerator, denominator); + if (result > 0 || (result == 0 && (digit % 2) != 0)) { + if (digit == 9) { + const auto overflow = '0' + 10; + buf[num_digits - 1] = overflow; + // Propagate the carry. + for (int i = num_digits - 1; i > 0 && buf[i] == overflow; --i) { + buf[i] = '0'; + ++buf[i - 1]; + } + if (buf[0] == overflow) { + buf[0] = '1'; + ++exp10; } - buf.resize(to_unsigned(num_digits)); - exp10 -= num_digits - 1; return; } - numerator *= 10; - lower *= 10; - if (upper != &lower) *upper *= 10; + ++digit; } + buf[num_digits - 1] = static_cast('0' + digit); } -// Formats value using the Grisu algorithm -// (https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf) -// if T is a IEEE754 binary32 or binary64 and snprintf otherwise. template int format_float(T value, int precision, float_specs specs, buffer& buf) { static_assert(!std::is_same::value, ""); @@ -1078,66 +2429,57 @@ int format_float(T value, int precision, float_specs specs, buffer& buf) { buf.push_back('0'); return 0; } - buf.resize(to_unsigned(precision)); + buf.try_resize(to_unsigned(precision)); std::uninitialized_fill_n(buf.data(), precision, '0'); return -precision; } if (!specs.use_grisu) return snprintf_float(value, precision, specs, buf); + if (precision < 0) { + // Use Dragonbox for the shortest format. + if (specs.binary32) { + auto dec = dragonbox::to_decimal(static_cast(value)); + write(buffer_appender(buf), dec.significand); + return dec.exponent; + } + auto dec = dragonbox::to_decimal(static_cast(value)); + write(buffer_appender(buf), dec.significand); + return dec.exponent; + } + + // Use Grisu + Dragon4 for the given precision: + // https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf. int exp = 0; const int min_exp = -60; // alpha in Grisu. int cached_exp10 = 0; // K in Grisu. - if (precision < 0) { - fp fp_value; - auto boundaries = specs.binary32 - ? fp_value.assign_float_with_boundaries(value) - : fp_value.assign_with_boundaries(value); - fp_value = normalize(fp_value); - // Find a cached power of 10 such that multiplying value by it will bring - // the exponent in the range [min_exp, -32]. - const fp cached_pow = get_cached_power( - min_exp - (fp_value.e + fp::significand_size), cached_exp10); - // Multiply value and boundaries by the cached power of 10. - fp_value = fp_value * cached_pow; - boundaries.lower = multiply(boundaries.lower, cached_pow.f); - boundaries.upper = multiply(boundaries.upper, cached_pow.f); - assert(min_exp <= fp_value.e && fp_value.e <= -32); - --boundaries.lower; // \tilde{M}^- - 1 ulp -> M^-_{\downarrow}. - ++boundaries.upper; // \tilde{M}^+ + 1 ulp -> M^+_{\uparrow}. - // Numbers outside of (lower, upper) definitely do not round to value. - grisu_shortest_handler handler{buf.data(), 0, - boundaries.upper - fp_value.f}; - auto result = - grisu_gen_digits(fp(boundaries.upper, fp_value.e), - boundaries.upper - boundaries.lower, exp, handler); - if (result == digits::error) { - exp += handler.size - cached_exp10 - 1; - fallback_format(value, buf, exp); - return exp; - } - buf.resize(to_unsigned(handler.size)); + fp normalized = normalize(fp(value)); + const auto cached_pow = get_cached_power( + min_exp - (normalized.e + fp::significand_size), cached_exp10); + normalized = normalized * cached_pow; + // Limit precision to the maximum possible number of significant digits in an + // IEEE754 double because we don't need to generate zeros. + const int max_double_digits = 767; + if (precision > max_double_digits) precision = max_double_digits; + fixed_handler handler{buf.data(), 0, precision, -cached_exp10, fixed}; + if (grisu_gen_digits(normalized, 1, exp, handler) == digits::error) { + exp += handler.size - cached_exp10 - 1; + fallback_format(value, handler.precision, specs.binary32, buf, exp); } else { - if (precision > 17) return snprintf_float(value, precision, specs, buf); - fp normalized = normalize(fp(value)); - const auto cached_pow = get_cached_power( - min_exp - (normalized.e + fp::significand_size), cached_exp10); - normalized = normalized * cached_pow; - fixed_handler handler{buf.data(), 0, precision, -cached_exp10, fixed}; - if (grisu_gen_digits(normalized, 1, exp, handler) == digits::error) - return snprintf_float(value, precision, specs, buf); - int num_digits = handler.size; - if (!fixed) { - // Remove trailing zeros. - while (num_digits > 0 && buf[num_digits - 1] == '0') { - --num_digits; - ++exp; - } - } - buf.resize(to_unsigned(num_digits)); + exp += handler.exp10; + buf.try_resize(to_unsigned(handler.size)); } - return exp - cached_exp10; -} + if (!fixed && !specs.showpoint) { + // Remove trailing zeros. + auto num_digits = buf.size(); + while (num_digits > 0 && buf[num_digits - 1] == '0') { + --num_digits; + ++exp; + } + buf.try_resize(num_digits); + } + return exp; +} // namespace detail template int snprintf_float(T value, int precision, float_specs specs, @@ -1185,19 +2527,20 @@ int snprintf_float(T value, int precision, float_specs specs, ? snprintf_ptr(begin, capacity, format, precision, value) : snprintf_ptr(begin, capacity, format, value); if (result < 0) { - buf.reserve(buf.capacity() + 1); // The buffer will grow exponentially. + // The buffer will grow exponentially. + buf.try_reserve(buf.capacity() + 1); continue; } auto size = to_unsigned(result); // Size equal to capacity means that the last character was truncated. if (size >= capacity) { - buf.reserve(size + offset + 1); // Add 1 for the terminating '\0'. + buf.try_reserve(size + offset + 1); // Add 1 for the terminating '\0'. continue; } auto is_digit = [](char c) { return c >= '0' && c <= '9'; }; if (specs.format == float_format::fixed) { if (precision == 0) { - buf.resize(size); + buf.try_resize(size); return 0; } // Find and remove the decimal point. @@ -1207,11 +2550,11 @@ int snprintf_float(T value, int precision, float_specs specs, } while (is_digit(*p)); int fraction_size = static_cast(end - p - 1); std::memmove(p, p + 1, to_unsigned(fraction_size)); - buf.resize(size - 1); + buf.try_resize(size - 1); return -fraction_size; } if (specs.format == float_format::hex) { - buf.resize(size + offset); + buf.try_resize(size + offset); return 0; } // Find and parse the exponent. @@ -1237,7 +2580,7 @@ int snprintf_float(T value, int precision, float_specs specs, fraction_size = static_cast(fraction_end - begin - 1); std::memmove(begin + 1, begin + 2, to_unsigned(fraction_size)); } - buf.resize(to_unsigned(fraction_size) + offset + 1); + buf.try_resize(to_unsigned(fraction_size) + offset + 1); return exp - fraction_size; } } @@ -1259,25 +2602,18 @@ int snprintf_float(T value, int precision, float_specs specs, * occurs, this pointer will be a guess that depends on the particular * error, but it will always advance at least one byte. */ -FMT_FUNC const char* utf8_decode(const char* buf, uint32_t* c, int* e) { - static const char lengths[] = {1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, - 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, - 0, 0, 2, 2, 2, 2, 3, 3, 4, 0}; +inline const char* utf8_decode(const char* buf, uint32_t* c, int* e) { static const int masks[] = {0x00, 0x7f, 0x1f, 0x0f, 0x07}; static const uint32_t mins[] = {4194304, 0, 128, 2048, 65536}; static const int shiftc[] = {0, 18, 12, 6, 0}; static const int shifte[] = {0, 6, 4, 2, 0}; - auto s = reinterpret_cast(buf); - int len = lengths[s[0] >> 3]; - - // Compute the pointer to the next character early so that the next - // iteration can start working on the next character. Neither Clang - // nor GCC figure out this reordering on their own. - const char* next = buf + len + !len; + int len = code_point_length(buf); + const char* next = buf + len; // Assume a four-byte character and load four bytes. Unused bits are // shifted out. + auto s = reinterpret_cast(buf); *c = uint32_t(s[0] & masks[len]) << 18; *c |= uint32_t(s[1] & 0x3f) << 12; *c |= uint32_t(s[2] & 0x3f) << 6; @@ -1296,6 +2632,19 @@ FMT_FUNC const char* utf8_decode(const char* buf, uint32_t* c, int* e) { return next; } + +struct stringifier { + template FMT_INLINE std::string operator()(T value) const { + return to_string(value); + } + std::string operator()(basic_format_arg::handle h) const { + memory_buffer buf; + format_parse_context parse_ctx({}); + format_context format_ctx(buffer_appender(buf), {}, {}); + h.format(parse_ctx, format_ctx); + return to_string(buf); + } +}; } // namespace detail template <> struct formatter { @@ -1363,7 +2712,8 @@ FMT_FUNC void format_system_error(detail::buffer& out, int error_code, int result = detail::safe_strerror(error_code, system_message, buf.size()); if (result == 0) { - format_to(std::back_inserter(out), "{}: {}", message, system_message); + format_to(detail::buffer_appender(out), "{}: {}", message, + system_message); return; } if (result != ERANGE) @@ -1384,20 +2734,6 @@ FMT_FUNC void report_system_error(int error_code, report_error(format_system_error, error_code, message); } -struct stringifier { - template FMT_INLINE std::string operator()(T value) const { - return to_string(value); - } - std::string operator()(basic_format_arg::handle h) const { - memory_buffer buf; - detail::buffer& base = buf; - format_parse_context parse_ctx({}); - format_context format_ctx(std::back_inserter(base), {}, {}); - h.format(parse_ctx, format_ctx); - return to_string(buf); - } -}; - FMT_FUNC std::string detail::vformat(string_view format_str, format_args args) { if (format_str.size() == 2 && equal2(format_str.data(), "{}")) { auto arg = args.get(0); @@ -1409,6 +2745,14 @@ FMT_FUNC std::string detail::vformat(string_view format_str, format_args args) { return to_string(buffer); } +#ifdef _WIN32 +namespace detail { +using dword = conditional_t; +extern "C" __declspec(dllimport) int __stdcall WriteConsoleW( // + void*, const void*, dword, dword*, void*); +} // namespace detail +#endif + FMT_FUNC void vprint(std::FILE* f, string_view format_str, format_args args) { memory_buffer buffer; detail::vformat_to(buffer, format_str, @@ -1417,10 +2761,10 @@ FMT_FUNC void vprint(std::FILE* f, string_view format_str, format_args args) { auto fd = _fileno(f); if (_isatty(fd)) { detail::utf8_to_utf16 u16(string_view(buffer.data(), buffer.size())); - auto written = DWORD(); - if (!WriteConsoleW(reinterpret_cast(_get_osfhandle(fd)), - u16.c_str(), static_cast(u16.size()), &written, - nullptr)) { + auto written = detail::dword(); + if (!detail::WriteConsoleW(reinterpret_cast(_get_osfhandle(fd)), + u16.c_str(), static_cast(u16.size()), + &written, nullptr)) { FMT_THROW(format_error("failed to write to console")); } return; @@ -1446,8 +2790,4 @@ FMT_FUNC void vprint(string_view format_str, format_args args) { FMT_END_NAMESPACE -#ifdef _MSC_VER -# pragma warning(pop) -#endif - #endif // FMT_FORMAT_INL_H_ diff --git a/src/fmt/format.h b/src/fmt/format.h index a4911b9fdb..fbe5045068 100644 --- a/src/fmt/format.h +++ b/src/fmt/format.h @@ -69,16 +69,12 @@ # define FMT_NOINLINE #endif -// LAMMPS customizations: -// 1) Intel compilers on MacOS have __clang__ defined -// but fail to recognize [[clang::fallthrough]] -// 2) Intel compilers on Linux identify as GCC compatible -// but fail to recognize [[gnu::fallthrough]] - #if __cplusplus == 201103L || __cplusplus == 201402L -# if defined(__clang__) && !defined(__INTEL_COMPILER) +# if defined(__INTEL_COMPILER) || defined(__PGI) +# define FMT_FALLTHROUGH +# elif defined(__clang__) # define FMT_FALLTHROUGH [[clang::fallthrough]] -# elif FMT_GCC_VERSION >= 700 && !defined(__PGI) && !defined(__INTEL_COMPILER) && \ +# elif FMT_GCC_VERSION >= 700 && \ (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520) # define FMT_FALLTHROUGH [[gnu::fallthrough]] # else @@ -145,12 +141,13 @@ FMT_END_NAMESPACE #endif #ifndef FMT_USE_UDL_TEMPLATE -// EDG frontend based compilers (icc, nvcc, etc) and GCC < 6.4 do not properly -// support UDL templates and GCC >= 9 warns about them. +// EDG frontend based compilers (icc, nvcc, PGI, etc) and GCC < 6.4 do not +// properly support UDL templates and GCC >= 9 warns about them. # if FMT_USE_USER_DEFINED_LITERALS && \ (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 501) && \ ((FMT_GCC_VERSION >= 604 && __cplusplus >= 201402L) || \ - FMT_CLANG_VERSION >= 304) + FMT_CLANG_VERSION >= 304) && \ + !defined(__PGI) && !defined(__NVCC__) # define FMT_USE_UDL_TEMPLATE 1 # else # define FMT_USE_UDL_TEMPLATE 0 @@ -169,6 +166,14 @@ FMT_END_NAMESPACE # define FMT_USE_LONG_DOUBLE 1 #endif +// Defining FMT_REDUCE_INT_INSTANTIATIONS to 1, will reduce the number of +// int_writer template instances to just one by only using the largest integer +// type. This results in a reduction in binary size but will cause a decrease in +// integer formatting performance. +#if !defined(FMT_REDUCE_INT_INSTANTIATIONS) +# define FMT_REDUCE_INT_INSTANTIATIONS 0 +#endif + // __builtin_clz is broken in clang with Microsoft CodeGen: // https://github.com/fmtlib/fmt/issues/519 #if (FMT_GCC_VERSION || FMT_HAS_BUILTIN(__builtin_clz)) && !FMT_MSC_VER @@ -177,56 +182,87 @@ FMT_END_NAMESPACE #if (FMT_GCC_VERSION || FMT_HAS_BUILTIN(__builtin_clzll)) && !FMT_MSC_VER # define FMT_BUILTIN_CLZLL(n) __builtin_clzll(n) #endif +#if (FMT_GCC_VERSION || FMT_HAS_BUILTIN(__builtin_ctz)) +# define FMT_BUILTIN_CTZ(n) __builtin_ctz(n) +#endif +#if (FMT_GCC_VERSION || FMT_HAS_BUILTIN(__builtin_ctzll)) +# define FMT_BUILTIN_CTZLL(n) __builtin_ctzll(n) +#endif + +#if FMT_MSC_VER +# include // _BitScanReverse[64], _BitScanForward[64], _umul128 +#endif // Some compilers masquerade as both MSVC and GCC-likes or otherwise support // __builtin_clz and __builtin_clzll, so only define FMT_BUILTIN_CLZ using the // MSVC intrinsics if the clz and clzll builtins are not available. -#if FMT_MSC_VER && !defined(FMT_BUILTIN_CLZLL) && !defined(_MANAGED) -# include // _BitScanReverse, _BitScanReverse64 - +#if FMT_MSC_VER && !defined(FMT_BUILTIN_CLZLL) && \ + !defined(FMT_BUILTIN_CTZLL) && !defined(_MANAGED) FMT_BEGIN_NAMESPACE namespace detail { // Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning. # ifndef __clang__ +# pragma intrinsic(_BitScanForward) # pragma intrinsic(_BitScanReverse) # endif -inline uint32_t clz(uint32_t x) { +# if defined(_WIN64) && !defined(__clang__) +# pragma intrinsic(_BitScanForward64) +# pragma intrinsic(_BitScanReverse64) +# endif + +inline int clz(uint32_t x) { unsigned long r = 0; _BitScanReverse(&r, x); - FMT_ASSERT(x != 0, ""); // Static analysis complains about using uninitialized data // "r", but the only way that can happen is if "x" is 0, // which the callers guarantee to not happen. FMT_SUPPRESS_MSC_WARNING(6102) - return 31 - r; + return 31 ^ static_cast(r); } # define FMT_BUILTIN_CLZ(n) detail::clz(n) -# if defined(_WIN64) && !defined(__clang__) -# pragma intrinsic(_BitScanReverse64) -# endif - -inline uint32_t clzll(uint64_t x) { +inline int clzll(uint64_t x) { unsigned long r = 0; # ifdef _WIN64 _BitScanReverse64(&r, x); # else // Scan the high 32 bits. - if (_BitScanReverse(&r, static_cast(x >> 32))) return 63 - (r + 32); - + if (_BitScanReverse(&r, static_cast(x >> 32))) return 63 ^ (r + 32); // Scan the low 32 bits. _BitScanReverse(&r, static_cast(x)); # endif - FMT_ASSERT(x != 0, ""); - // Static analysis complains about using uninitialized data - // "r", but the only way that can happen is if "x" is 0, - // which the callers guarantee to not happen. - FMT_SUPPRESS_MSC_WARNING(6102) - return 63 - r; + FMT_SUPPRESS_MSC_WARNING(6102) // Suppress a bogus static analysis warning. + return 63 ^ static_cast(r); } # define FMT_BUILTIN_CLZLL(n) detail::clzll(n) + +inline int ctz(uint32_t x) { + unsigned long r = 0; + _BitScanForward(&r, x); + FMT_ASSERT(x != 0, ""); + FMT_SUPPRESS_MSC_WARNING(6102) // Suppress a bogus static analysis warning. + return static_cast(r); +} +# define FMT_BUILTIN_CTZ(n) detail::ctz(n) + +inline int ctzll(uint64_t x) { + unsigned long r = 0; + FMT_ASSERT(x != 0, ""); + FMT_SUPPRESS_MSC_WARNING(6102) // Suppress a bogus static analysis warning. +# ifdef _WIN64 + _BitScanForward64(&r, x); +# else + // Scan the low 32 bits. + if (_BitScanForward(&r, static_cast(x))) return static_cast(r); + // Scan the high 32 bits. + _BitScanForward(&r, static_cast(x >> 32)); + r += 32; +# endif + return static_cast(r); +} +# define FMT_BUILTIN_CTZLL(n) detail::ctzll(n) } // namespace detail FMT_END_NAMESPACE #endif @@ -304,50 +340,11 @@ FMT_INLINE void assume(bool condition) { #endif } -// A workaround for gcc 4.8 to make void_t work in a SFINAE context. -template struct void_t_impl { using type = void; }; - -template -using void_t = typename detail::void_t_impl::type; - // An approximation of iterator_t for pre-C++20 systems. template using iterator_t = decltype(std::begin(std::declval())); template using sentinel_t = decltype(std::end(std::declval())); -// Detect the iterator category of *any* given type in a SFINAE-friendly way. -// Unfortunately, older implementations of std::iterator_traits are not safe -// for use in a SFINAE-context. -template -struct iterator_category : std::false_type {}; - -template struct iterator_category { - using type = std::random_access_iterator_tag; -}; - -template -struct iterator_category> { - using type = typename It::iterator_category; -}; - -// Detect if *any* given type models the OutputIterator concept. -template class is_output_iterator { - // Check for mutability because all iterator categories derived from - // std::input_iterator_tag *may* also meet the requirements of an - // OutputIterator, thereby falling into the category of 'mutable iterators' - // [iterator.requirements.general] clause 4. The compiler reveals this - // property only at the point of *actually dereferencing* the iterator! - template - static decltype(*(std::declval())) test(std::input_iterator_tag); - template static char& test(std::output_iterator_tag); - template static const char& test(...); - - using type = decltype(test(typename iterator_category::type{})); - - public: - enum { value = !std::is_const>::value }; -}; - // A workaround for std::string not having mutable data() until C++17. template inline Char* get_data(std::basic_string& s) { return &s[0]; @@ -380,10 +377,29 @@ reserve(std::back_insert_iterator it, size_t n) { return make_checked(get_data(c) + size, n); } +template +inline buffer_appender reserve(buffer_appender it, size_t n) { + buffer& buf = get_container(it); + buf.try_reserve(buf.size() + n); + return it; +} + template inline Iterator& reserve(Iterator& it, size_t) { return it; } +template +constexpr T* to_pointer(OutputIt, size_t) { + return nullptr; +} +template T* to_pointer(buffer_appender it, size_t n) { + buffer& buf = get_container(it); + auto size = buf.size(); + if (buf.capacity() < size + n) return nullptr; + buf.try_resize(size + n); + return buf.data() + size; +} + template ::value)> inline std::back_insert_iterator base_iterator( std::back_insert_iterator& it, @@ -421,13 +437,17 @@ class counting_iterator { ++count_; return *this; } - counting_iterator operator++(int) { auto it = *this; ++*this; return it; } + friend counting_iterator operator+(counting_iterator it, difference_type n) { + it.count_ += static_cast(n); + return it; + } + value_type operator*() const { return {}; } }; @@ -561,23 +581,38 @@ OutputIt copy_str(InputIt begin, InputIt end, OutputIt it) { [](char c) { return static_cast(c); }); } -#ifndef FMT_USE_GRISU -# define FMT_USE_GRISU 1 -#endif - -template constexpr bool use_grisu() { - return FMT_USE_GRISU && std::numeric_limits::is_iec559 && - sizeof(T) <= sizeof(double); +template +inline counting_iterator copy_str(InputIt begin, InputIt end, + counting_iterator it) { + return it + (end - begin); } +template +using is_fast_float = bool_constant::is_iec559 && + sizeof(T) <= sizeof(double)>; + +#ifndef FMT_USE_FULL_CACHE_DRAGONBOX +# define FMT_USE_FULL_CACHE_DRAGONBOX 0 +#endif + template template void buffer::append(const U* begin, const U* end) { - size_t new_size = size_ + to_unsigned(end - begin); - reserve(new_size); - std::uninitialized_copy(begin, end, - make_checked(ptr_ + size_, capacity_ - size_)); - size_ = new_size; + do { + auto count = to_unsigned(end - begin); + try_reserve(size_ + count); + auto free_cap = capacity_ - size_; + if (free_cap < count) count = free_cap; + std::uninitialized_copy_n(begin, count, make_checked(ptr_ + size_, count)); + size_ += count; + begin += count; + } while (begin != end); +} + +template +void iterator_buffer::flush() { + out_ = std::copy_n(data_, this->limit(this->size()), out_); + this->clear(); } } // namespace detail @@ -616,7 +651,7 @@ enum { inline_buffer_size = 500 }; */ template > -class basic_memory_buffer : public detail::buffer { +class basic_memory_buffer final : public detail::buffer { private: T store_[SIZE]; @@ -630,7 +665,7 @@ class basic_memory_buffer : public detail::buffer { } protected: - void grow(size_t size) FMT_OVERRIDE; + void grow(size_t size) final FMT_OVERRIDE; public: using value_type = T; @@ -640,7 +675,7 @@ class basic_memory_buffer : public detail::buffer { : alloc_(alloc) { this->set(store_, SIZE); } - ~basic_memory_buffer() FMT_OVERRIDE { deallocate(); } + ~basic_memory_buffer() { deallocate(); } private: // Move data from other to this buffer. @@ -684,6 +719,22 @@ class basic_memory_buffer : public detail::buffer { // Returns a copy of the allocator associated with this buffer. Allocator get_allocator() const { return alloc_; } + + /** + Resizes the buffer to contain *count* elements. If T is a POD type new + elements may not be initialized. + */ + void resize(size_t count) { this->try_resize(count); } + + /** Increases the buffer capacity to *new_capacity*. */ + void reserve(size_t new_capacity) { this->try_reserve(new_capacity); } + + // Directly append data into the buffer + using detail::buffer::append; + template + void append(const ContiguousRange& range) { + append(range.data(), range.data() + range.size()); + } }; template @@ -754,19 +805,81 @@ FMT_CONSTEXPR bool is_supported_floating_point(T) { } // Smallest of uint32_t, uint64_t, uint128_t that is large enough to -// represent all values of T. +// represent all values of an integral type T. template using uint32_or_64_or_128_t = - conditional_t() <= 32, uint32_t, + conditional_t() <= 32 && !FMT_REDUCE_INT_INSTANTIATIONS, + uint32_t, conditional_t() <= 64, uint64_t, uint128_t>>; +// 128-bit integer type used internally +struct FMT_EXTERN_TEMPLATE_API uint128_wrapper { + uint128_wrapper() = default; + +#if FMT_USE_INT128 + uint128_t internal_; + + uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT + : internal_{static_cast(low) | + (static_cast(high) << 64)} {} + + uint128_wrapper(uint128_t u) : internal_{u} {} + + uint64_t high() const FMT_NOEXCEPT { return uint64_t(internal_ >> 64); } + uint64_t low() const FMT_NOEXCEPT { return uint64_t(internal_); } + + uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT { + internal_ += n; + return *this; + } +#else + uint64_t high_; + uint64_t low_; + + uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT : high_{high}, + low_{low} {} + + uint64_t high() const FMT_NOEXCEPT { return high_; } + uint64_t low() const FMT_NOEXCEPT { return low_; } + + uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT { +# if defined(_MSC_VER) && defined(_M_X64) + unsigned char carry = _addcarry_u64(0, low_, n, &low_); + _addcarry_u64(carry, high_, 0, &high_); + return *this; +# else + uint64_t sum = low_ + n; + high_ += (sum < low_ ? 1 : 0); + low_ = sum; + return *this; +# endif + } +#endif +}; + +// Table entry type for divisibility test used internally +template struct FMT_EXTERN_TEMPLATE_API divtest_table_entry { + T mod_inv; + T max_quotient; +}; + // Static data is placed in this class template for the header-only config. template struct FMT_EXTERN_TEMPLATE_API basic_data { static const uint64_t powers_of_10_64[]; static const uint32_t zero_or_powers_of_10_32[]; static const uint64_t zero_or_powers_of_10_64[]; - static const uint64_t pow10_significands[]; - static const int16_t pow10_exponents[]; + static const uint64_t grisu_pow10_significands[]; + static const int16_t grisu_pow10_exponents[]; + static const divtest_table_entry divtest_table_for_pow5_32[]; + static const divtest_table_entry divtest_table_for_pow5_64[]; + static const uint64_t dragonbox_pow10_significands_64[]; + static const uint128_wrapper dragonbox_pow10_significands_128[]; + // log10(2) = 0x0.4d104d427de7fbcc... + static const uint64_t log10_2_significand = 0x4d104d427de7fbcc; +#if !FMT_USE_FULL_CACHE_DRAGONBOX + static const uint64_t powers_of_5_64[]; + static const uint32_t dragonbox_pow10_recovery_errors[]; +#endif // GCC generates slightly better code for pairs than chars. using digit_pair = char[2]; static const digit_pair digits[]; @@ -780,6 +893,17 @@ template struct FMT_EXTERN_TEMPLATE_API basic_data { static const char right_padding_shifts[5]; }; +// Maps bsr(n) to ceil(log10(pow(2, bsr(n) + 1) - 1)). +// This is a function instead of an array to workaround a bug in GCC10 (#1810). +FMT_INLINE uint16_t bsr2log10(int bsr) { + static constexpr uint16_t data[] = { + 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, + 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, + 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, + 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20}; + return data[bsr]; +} + #ifndef FMT_EXPORTED FMT_EXTERN template struct basic_data; #endif @@ -791,10 +915,9 @@ struct data : basic_data<> {}; // Returns the number of decimal digits in n. Leading zeros are not counted // except for n == 0 in which case count_digits returns 1. inline int count_digits(uint64_t n) { - // Based on http://graphics.stanford.edu/~seander/bithacks.html#IntegerLog10 - // and the benchmark https://github.com/localvoid/cxx-benchmark-count-digits. - int t = (64 - FMT_BUILTIN_CLZLL(n | 1)) * 1233 >> 12; - return t - (n < data::zero_or_powers_of_10_64[t]) + 1; + // https://github.com/fmtlib/format-benchmark/blob/master/digits10 + auto t = bsr2log10(FMT_BUILTIN_CLZLL(n | 1) ^ 63); + return t - (n < data::zero_or_powers_of_10_64[t]); } #else // Fallback version of count_digits used when __builtin_clz is not available. @@ -844,15 +967,24 @@ template <> int count_digits<4>(detail::fallback_uintptr n); #if FMT_GCC_VERSION || FMT_CLANG_VERSION # define FMT_ALWAYS_INLINE inline __attribute__((always_inline)) +#elif FMT_MSC_VER +# define FMT_ALWAYS_INLINE __forceinline #else -# define FMT_ALWAYS_INLINE +# define FMT_ALWAYS_INLINE inline +#endif + +// To suppress unnecessary security cookie checks +#if FMT_MSC_VER && !FMT_CLANG_VERSION +# define FMT_SAFEBUFFERS __declspec(safebuffers) +#else +# define FMT_SAFEBUFFERS #endif #ifdef FMT_BUILTIN_CLZ // Optional version of count_digits for better performance on 32-bit platforms. inline int count_digits(uint32_t n) { - int t = (32 - FMT_BUILTIN_CLZ(n | 1)) * 1233 >> 12; - return t - (n < data::zero_or_powers_of_10_32[t]) + 1; + auto t = bsr2log10(FMT_BUILTIN_CLZ(n | 1) ^ 31); + return t - (n < data::zero_or_powers_of_10_32[t]); } #endif @@ -899,7 +1031,7 @@ template void copy2(Char* dst, const char* src) { *dst++ = static_cast(*src++); *dst = static_cast(*src); } -inline void copy2(char* dst, const char* src) { memcpy(dst, src, 2); } +FMT_INLINE void copy2(char* dst, const char* src) { memcpy(dst, src, 2); } template struct format_decimal_result { Iterator begin; @@ -935,11 +1067,10 @@ inline format_decimal_result format_decimal(Char* out, UInt value, template >::value)> inline format_decimal_result format_decimal(Iterator out, UInt value, - int num_digits) { - // Buffer should be large enough to hold all digits (<= digits10 + 1). - enum { max_size = digits10() + 1 }; - Char buffer[2 * max_size]; - auto end = format_decimal(buffer, value, num_digits).end; + int size) { + // Buffer is large enough to hold all digits (digits10 + 1). + Char buffer[digits10() + 1]; + auto end = format_decimal(buffer, value, size).end; return {out, detail::copy_str(buffer, end, out)}; } @@ -981,6 +1112,10 @@ Char* format_uint(Char* buffer, detail::fallback_uintptr n, int num_digits, template inline It format_uint(It out, UInt value, int num_digits, bool upper = false) { + if (auto ptr = to_pointer(out, to_unsigned(num_digits))) { + format_uint(ptr, value, num_digits, upper); + return out; + } // Buffer should be large enough to hold all digits (digits / BASE_BITS + 1). char buffer[num_bits() / BASE_BITS + 1]; format_uint(buffer, value, num_digits, upper); @@ -1072,6 +1207,78 @@ template struct basic_format_specs { using format_specs = basic_format_specs; namespace detail { +namespace dragonbox { + +// Type-specific information that Dragonbox uses. +template struct float_info; + +template <> struct float_info { + using carrier_uint = uint32_t; + static const int significand_bits = 23; + static const int exponent_bits = 8; + static const int min_exponent = -126; + static const int max_exponent = 127; + static const int exponent_bias = -127; + static const int decimal_digits = 9; + static const int kappa = 1; + static const int big_divisor = 100; + static const int small_divisor = 10; + static const int min_k = -31; + static const int max_k = 46; + static const int cache_bits = 64; + static const int divisibility_check_by_5_threshold = 39; + static const int case_fc_pm_half_lower_threshold = -1; + static const int case_fc_pm_half_upper_threshold = 6; + static const int case_fc_lower_threshold = -2; + static const int case_fc_upper_threshold = 6; + static const int case_shorter_interval_left_endpoint_lower_threshold = 2; + static const int case_shorter_interval_left_endpoint_upper_threshold = 3; + static const int shorter_interval_tie_lower_threshold = -35; + static const int shorter_interval_tie_upper_threshold = -35; + static const int max_trailing_zeros = 7; +}; + +template <> struct float_info { + using carrier_uint = uint64_t; + static const int significand_bits = 52; + static const int exponent_bits = 11; + static const int min_exponent = -1022; + static const int max_exponent = 1023; + static const int exponent_bias = -1023; + static const int decimal_digits = 17; + static const int kappa = 2; + static const int big_divisor = 1000; + static const int small_divisor = 100; + static const int min_k = -292; + static const int max_k = 326; + static const int cache_bits = 128; + static const int divisibility_check_by_5_threshold = 86; + static const int case_fc_pm_half_lower_threshold = -2; + static const int case_fc_pm_half_upper_threshold = 9; + static const int case_fc_lower_threshold = -4; + static const int case_fc_upper_threshold = 9; + static const int case_shorter_interval_left_endpoint_lower_threshold = 2; + static const int case_shorter_interval_left_endpoint_upper_threshold = 3; + static const int shorter_interval_tie_lower_threshold = -77; + static const int shorter_interval_tie_upper_threshold = -77; + static const int max_trailing_zeros = 16; +}; + +template struct decimal_fp { + using significand_type = typename float_info::carrier_uint; + significand_type significand; + int exponent; +}; + +template decimal_fp to_decimal(T x) FMT_NOEXCEPT; +} // namespace dragonbox + +template +constexpr typename dragonbox::float_info::carrier_uint exponent_mask() { + using uint = typename dragonbox::float_info::carrier_uint; + return ((uint(1) << dragonbox::float_info::exponent_bits) - 1) + << dragonbox::float_info::significand_bits; +} // A floating-point presentation format. enum class float_format : unsigned char { @@ -1113,113 +1320,6 @@ template It write_exponent(int exp, It it) { return it; } -template class float_writer { - private: - // The number is given as v = digits_ * pow(10, exp_). - const char* digits_; - int num_digits_; - int exp_; - size_t size_; - float_specs specs_; - Char decimal_point_; - - template It prettify(It it) const { - // pow(10, full_exp - 1) <= v <= pow(10, full_exp). - int full_exp = num_digits_ + exp_; - if (specs_.format == float_format::exp) { - // Insert a decimal point after the first digit and add an exponent. - *it++ = static_cast(*digits_); - int num_zeros = specs_.precision - num_digits_; - if (num_digits_ > 1 || specs_.showpoint) *it++ = decimal_point_; - it = copy_str(digits_ + 1, digits_ + num_digits_, it); - if (num_zeros > 0 && specs_.showpoint) - it = std::fill_n(it, num_zeros, static_cast('0')); - *it++ = static_cast(specs_.upper ? 'E' : 'e'); - return write_exponent(full_exp - 1, it); - } - if (num_digits_ <= full_exp) { - // 1234e7 -> 12340000000[.0+] - it = copy_str(digits_, digits_ + num_digits_, it); - it = std::fill_n(it, full_exp - num_digits_, static_cast('0')); - if (specs_.showpoint || specs_.precision < 0) { - *it++ = decimal_point_; - int num_zeros = specs_.precision - full_exp; - if (num_zeros <= 0) { - if (specs_.format != float_format::fixed) - *it++ = static_cast('0'); - return it; - } -#ifdef FMT_FUZZ - if (num_zeros > 5000) - throw std::runtime_error("fuzz mode - avoiding excessive cpu use"); -#endif - it = std::fill_n(it, num_zeros, static_cast('0')); - } - } else if (full_exp > 0) { - // 1234e-2 -> 12.34[0+] - it = copy_str(digits_, digits_ + full_exp, it); - if (!specs_.showpoint) { - // Remove trailing zeros. - int num_digits = num_digits_; - while (num_digits > full_exp && digits_[num_digits - 1] == '0') - --num_digits; - if (num_digits != full_exp) *it++ = decimal_point_; - return copy_str(digits_ + full_exp, digits_ + num_digits, it); - } - *it++ = decimal_point_; - it = copy_str(digits_ + full_exp, digits_ + num_digits_, it); - if (specs_.precision > num_digits_) { - // Add trailing zeros. - int num_zeros = specs_.precision - num_digits_; - it = std::fill_n(it, num_zeros, static_cast('0')); - } - } else { - // 1234e-6 -> 0.001234 - *it++ = static_cast('0'); - int num_zeros = -full_exp; - int num_digits = num_digits_; - if (num_digits == 0 && specs_.precision >= 0 && - specs_.precision < num_zeros) { - num_zeros = specs_.precision; - } - // Remove trailing zeros. - if (!specs_.showpoint) - while (num_digits > 0 && digits_[num_digits - 1] == '0') --num_digits; - if (num_zeros != 0 || num_digits != 0 || specs_.showpoint) { - *it++ = decimal_point_; - it = std::fill_n(it, num_zeros, static_cast('0')); - it = copy_str(digits_, digits_ + num_digits, it); - } - } - return it; - } - - public: - float_writer(const char* digits, int num_digits, int exp, float_specs specs, - Char decimal_point) - : digits_(digits), - num_digits_(num_digits), - exp_(exp), - specs_(specs), - decimal_point_(decimal_point) { - int full_exp = num_digits + exp - 1; - int precision = specs.precision > 0 ? specs.precision : 16; - if (specs_.format == float_format::general && - !(full_exp >= -4 && full_exp < precision)) { - specs_.format = float_format::exp; - } - size_ = prettify(counting_iterator()).count(); - size_ += specs.sign ? 1 : 0; - } - - size_t size() const { return size_; } - - template It operator()(It it) const { - if (specs_.sign) *it++ = static_cast(data::signs[specs_.sign]); - return prettify(it); - } -}; - template int format_float(T value, int precision, float_specs specs, buffer& buf); @@ -1398,7 +1498,7 @@ template inline OutputIt write_padded(OutputIt out, const basic_format_specs& specs, size_t size, - size_t width, const F& f) { + size_t width, F&& f) { static_assert(align == align::left || align == align::right, ""); unsigned spec_width = to_unsigned(specs.width); size_t padding = spec_width > width ? spec_width - width : 0; @@ -1416,7 +1516,7 @@ template inline OutputIt write_padded(OutputIt out, const basic_format_specs& specs, size_t size, - const F& f) { + F&& f) { return write_padded(out, specs, size, size, f); } @@ -1583,15 +1683,16 @@ template struct int_writer { char digits[40]; format_decimal(digits, abs_value, num_digits); basic_memory_buffer buffer; - size += prefix_size; - buffer.resize(size); + size += static_cast(prefix_size); + const auto usize = to_unsigned(size); + buffer.resize(usize); basic_string_view s(&sep, sep_size); // Index of a decimal digit with the least significant digit having index 0. int digit_index = 0; group = groups.cbegin(); - auto p = buffer.data() + size; - for (int i = num_digits - 1; i >= 0; --i) { - *--p = static_cast(digits[i]); + auto p = buffer.data() + size - 1; + for (int i = num_digits - 1; i > 0; --i) { + *p-- = static_cast(digits[i]); if (*group <= 0 || ++digit_index % *group != 0 || *group == max_value()) continue; @@ -1599,16 +1700,16 @@ template struct int_writer { digit_index = 0; ++group; } - p -= s.size(); std::uninitialized_copy(s.data(), s.data() + s.size(), make_checked(p, s.size())); + p -= s.size(); } - if (prefix_size != 0) p[-1] = static_cast('-'); - using iterator = remove_reference_t; + *p-- = static_cast(*digits); + if (prefix_size != 0) *p = static_cast('-'); auto data = buffer.data(); - out = write_padded(out, specs, size, size, [=](iterator it) { - return copy_str(data, data + size, it); - }); + out = write_padded( + out, specs, usize, usize, + [=](iterator it) { return copy_str(data, data + size, it); }); } void on_chr() { *out++ = static_cast(abs_value); } @@ -1634,6 +1735,168 @@ OutputIt write_nonfinite(OutputIt out, bool isinf, }); } +// A decimal floating-point number significand * pow(10, exp). +struct big_decimal_fp { + const char* significand; + int significand_size; + int exponent; +}; + +inline int get_significand_size(const big_decimal_fp& fp) { + return fp.significand_size; +} +template +inline int get_significand_size(const dragonbox::decimal_fp& fp) { + return count_digits(fp.significand); +} + +template +inline OutputIt write_significand(OutputIt out, const char* significand, + int& significand_size) { + return copy_str(significand, significand + significand_size, out); +} +template +inline OutputIt write_significand(OutputIt out, UInt significand, + int significand_size) { + return format_decimal(out, significand, significand_size).end; +} + +template ::value)> +inline Char* write_significand(Char* out, UInt significand, + int significand_size, int integral_size, + Char decimal_point) { + if (!decimal_point) + return format_decimal(out, significand, significand_size).end; + auto end = format_decimal(out + 1, significand, significand_size).end; + if (integral_size == 1) + out[0] = out[1]; + else + std::copy_n(out + 1, integral_size, out); + out[integral_size] = decimal_point; + return end; +} + +template >::value)> +inline OutputIt write_significand(OutputIt out, UInt significand, + int significand_size, int integral_size, + Char decimal_point) { + // Buffer is large enough to hold digits (digits10 + 1) and a decimal point. + Char buffer[digits10() + 2]; + auto end = write_significand(buffer, significand, significand_size, + integral_size, decimal_point); + return detail::copy_str(buffer, end, out); +} + +template +inline OutputIt write_significand(OutputIt out, const char* significand, + int significand_size, int integral_size, + Char decimal_point) { + out = detail::copy_str(significand, significand + integral_size, out); + if (!decimal_point) return out; + *out++ = decimal_point; + return detail::copy_str(significand + integral_size, + significand + significand_size, out); +} + +template +OutputIt write_float(OutputIt out, const DecimalFP& fp, + const basic_format_specs& specs, float_specs fspecs, + Char decimal_point) { + auto significand = fp.significand; + int significand_size = get_significand_size(fp); + static const Char zero = static_cast('0'); + auto sign = fspecs.sign; + size_t size = to_unsigned(significand_size) + (sign ? 1 : 0); + using iterator = remove_reference_t; + + int output_exp = fp.exponent + significand_size - 1; + auto use_exp_format = [=]() { + if (fspecs.format == float_format::exp) return true; + if (fspecs.format != float_format::general) return false; + // Use the fixed notation if the exponent is in [exp_lower, exp_upper), + // e.g. 0.0001 instead of 1e-04. Otherwise use the exponent notation. + const int exp_lower = -4, exp_upper = 16; + return output_exp < exp_lower || + output_exp >= (fspecs.precision > 0 ? fspecs.precision : exp_upper); + }; + if (use_exp_format()) { + int num_zeros = 0; + if (fspecs.showpoint) { + num_zeros = (std::max)(fspecs.precision - significand_size, 0); + size += to_unsigned(num_zeros); + } else if (significand_size == 1) { + decimal_point = Char(); + } + auto abs_output_exp = output_exp >= 0 ? output_exp : -output_exp; + int exp_digits = 2; + if (abs_output_exp >= 100) exp_digits = abs_output_exp >= 1000 ? 4 : 3; + + size += to_unsigned((decimal_point ? 1 : 0) + 2 + exp_digits); + char exp_char = fspecs.upper ? 'E' : 'e'; + auto write = [=](iterator it) { + if (sign) *it++ = static_cast(data::signs[sign]); + // Insert a decimal point after the first digit and add an exponent. + it = write_significand(it, significand, significand_size, 1, + decimal_point); + if (num_zeros > 0) it = std::fill_n(it, num_zeros, zero); + *it++ = static_cast(exp_char); + return write_exponent(output_exp, it); + }; + return specs.width > 0 ? write_padded(out, specs, size, write) + : base_iterator(out, write(reserve(out, size))); + } + + int exp = fp.exponent + significand_size; + if (fp.exponent >= 0) { + // 1234e5 -> 123400000[.0+] + size += to_unsigned(fp.exponent); + int num_zeros = fspecs.precision - exp; +#ifdef FMT_FUZZ + if (num_zeros > 5000) + throw std::runtime_error("fuzz mode - avoiding excessive cpu use"); +#endif + if (fspecs.showpoint) { + if (num_zeros <= 0 && fspecs.format != float_format::fixed) num_zeros = 1; + if (num_zeros > 0) size += to_unsigned(num_zeros); + } + return write_padded(out, specs, size, [&](iterator it) { + if (sign) *it++ = static_cast(data::signs[sign]); + it = write_significand(it, significand, significand_size); + it = std::fill_n(it, fp.exponent, zero); + if (!fspecs.showpoint) return it; + *it++ = decimal_point; + return num_zeros > 0 ? std::fill_n(it, num_zeros, zero) : it; + }); + } else if (exp > 0) { + // 1234e-2 -> 12.34[0+] + int num_zeros = fspecs.showpoint ? fspecs.precision - significand_size : 0; + size += 1 + to_unsigned(num_zeros > 0 ? num_zeros : 0); + return write_padded(out, specs, size, [&](iterator it) { + if (sign) *it++ = static_cast(data::signs[sign]); + it = write_significand(it, significand, significand_size, exp, + decimal_point); + return num_zeros > 0 ? std::fill_n(it, num_zeros, zero) : it; + }); + } + // 1234e-6 -> 0.001234 + int num_zeros = -exp; + if (significand_size == 0 && fspecs.precision >= 0 && + fspecs.precision < num_zeros) { + num_zeros = fspecs.precision; + } + size += 2 + to_unsigned(num_zeros); + return write_padded(out, specs, size, [&](iterator it) { + if (sign) *it++ = static_cast(data::signs[sign]); + *it++ = zero; + if (num_zeros == 0 && significand_size == 0 && !fspecs.showpoint) return it; + *it++ = decimal_point; + it = std::fill_n(it, num_zeros, zero); + return write_significand(it, significand, significand_size); + }); +} + template ::value)> OutputIt write(OutputIt out, T value, basic_format_specs specs, @@ -1673,39 +1936,45 @@ OutputIt write(OutputIt out, T value, basic_format_specs specs, ++precision; } if (const_check(std::is_same())) fspecs.binary32 = true; - fspecs.use_grisu = use_grisu(); + fspecs.use_grisu = is_fast_float(); int exp = format_float(promote_float(value), precision, fspecs, buffer); fspecs.precision = precision; Char point = fspecs.locale ? decimal_point(loc) : static_cast('.'); - float_writer w(buffer.data(), static_cast(buffer.size()), exp, - fspecs, point); - return write_padded(out, specs, w.size(), w); + auto fp = big_decimal_fp{buffer.data(), static_cast(buffer.size()), exp}; + return write_float(out, fp, specs, fspecs, point); } template ::value)> + FMT_ENABLE_IF(is_fast_float::value)> OutputIt write(OutputIt out, T value) { if (const_check(!is_supported_floating_point(value))) return out; + + using floaty = conditional_t::value, double, T>; + using uint = typename dragonbox::float_info::carrier_uint; + auto bits = bit_cast(value); + auto fspecs = float_specs(); - if (std::signbit(value)) { // value < 0 is false for NaN so use signbit. + auto sign_bit = bits & (uint(1) << (num_bits() - 1)); + if (sign_bit != 0) { fspecs.sign = sign::minus; value = -value; } - auto specs = basic_format_specs(); - if (!std::isfinite(value)) + static const auto specs = basic_format_specs(); + uint mask = exponent_mask(); + if ((bits & mask) == mask) return write_nonfinite(out, std::isinf(value), specs, fspecs); - memory_buffer buffer; - int precision = -1; - if (const_check(std::is_same())) fspecs.binary32 = true; - fspecs.use_grisu = use_grisu(); - int exp = format_float(promote_float(value), precision, fspecs, buffer); - fspecs.precision = precision; - float_writer w(buffer.data(), static_cast(buffer.size()), exp, - fspecs, static_cast('.')); - return base_iterator(out, w(reserve(out, w.size()))); + auto dec = dragonbox::to_decimal(static_cast(value)); + return write_float(out, dec, specs, fspecs, static_cast('.')); +} + +template ::value && + !is_fast_float::value)> +inline OutputIt write(OutputIt out, T value) { + return write(out, value, basic_format_specs()); } template @@ -1758,6 +2027,13 @@ OutputIt write(OutputIt out, basic_string_view value) { return base_iterator(out, it); } +template +buffer_appender write(buffer_appender out, + basic_string_view value) { + get_container(out).append(value.begin(), value.end()); + return out; +} + template ::value && !std::is_same::value && @@ -1768,7 +2044,13 @@ OutputIt write(OutputIt out, T value) { // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer. if (negative) abs_value = ~abs_value + 1; int num_digits = count_digits(abs_value); - auto it = reserve(out, (negative ? 1 : 0) + static_cast(num_digits)); + auto size = (negative ? 1 : 0) + static_cast(num_digits); + auto it = reserve(out, size); + if (auto ptr = to_pointer(it, size)) { + if (negative) *ptr++ = static_cast('-'); + format_decimal(ptr, abs_value, num_digits); + return out; + } if (negative) *it++ = static_cast('-'); it = format_decimal(it, abs_value, num_digits).end; return base_iterator(out, it); @@ -1807,8 +2089,13 @@ auto write(OutputIt out, const T& value) -> typename std::enable_if< mapped_type_constant>::value == type::custom_type, OutputIt>::type { - basic_format_context ctx(out, {}, {}); - return formatter().format(value, ctx); + using context_type = basic_format_context; + using formatter_type = + conditional_t::value, + typename context_type::template formatter_type, + fallback_formatter>; + context_type ctx(out, {}, {}); + return formatter_type().format(value, ctx); } // An argument visitor that formats the argument and writes it via the output @@ -2014,6 +2301,48 @@ class arg_formatter_base { } }; +/** The default argument formatter. */ +template +class arg_formatter : public arg_formatter_base { + private: + using char_type = Char; + using base = arg_formatter_base; + using context_type = basic_format_context; + + context_type& ctx_; + basic_format_parse_context* parse_ctx_; + const Char* ptr_; + + public: + using iterator = typename base::iterator; + using format_specs = typename base::format_specs; + + /** + \rst + Constructs an argument formatter object. + *ctx* is a reference to the formatting context, + *specs* contains format specifier information for standard argument types. + \endrst + */ + explicit arg_formatter( + context_type& ctx, + basic_format_parse_context* parse_ctx = nullptr, + format_specs* specs = nullptr, const Char* ptr = nullptr) + : base(ctx.out(), specs, ctx.locale()), + ctx_(ctx), + parse_ctx_(parse_ctx), + ptr_(ptr) {} + + using base::operator(); + + /** Formats an argument of a user-defined type. */ + iterator operator()(typename basic_format_arg::handle handle) { + if (ptr_) advance_to(*parse_ctx_, ptr_); + handle.format(*parse_ctx_, ctx_); + return ctx_.out(); + } +}; + template FMT_CONSTEXPR bool is_name_start(Char c) { return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || '_' == c; } @@ -2053,12 +2382,11 @@ template class custom_formatter { Context& ctx) : parse_ctx_(parse_ctx), ctx_(ctx) {} - bool operator()(typename basic_format_arg::handle h) const { + void operator()(typename basic_format_arg::handle h) const { h.format(parse_ctx_, ctx_); - return true; } - template bool operator()(T) const { return false; } + template void operator()(T) const {} }; template @@ -2440,12 +2768,30 @@ template struct precision_adapter { }; template -FMT_CONSTEXPR const Char* next_code_point(const Char* begin, const Char* end) { - if (const_check(sizeof(Char) != 1) || (*begin & 0x80) == 0) return begin + 1; - do { - ++begin; - } while (begin != end && (*begin & 0xc0) == 0x80); - return begin; +FMT_CONSTEXPR int code_point_length(const Char* begin) { + if (const_check(sizeof(Char) != 1)) return 1; + constexpr char lengths[] = {1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 0, 0, 0, 0, 0, 0, 0, 0, 2, 2, 2, 2, 3, 3, 4, 0}; + int len = lengths[static_cast(*begin) >> 3]; + + // Compute the pointer to the next character early so that the next + // iteration can start working on the next character. Neither Clang + // nor GCC figure out this reordering on their own. + return len + !len; +} + +template constexpr bool is_ascii_letter(Char c) { + return (c >= 'a' && c <= 'z') || (c >= 'A' && c <= 'Z'); +} + +// Converts a character to ASCII. Returns a number > 127 on conversion failure. +template ::value)> +constexpr Char to_ascii(Char value) { + return value; +} +template ::value)> +constexpr typename std::underlying_type::type to_ascii(Char value) { + return value; } // Parses fill and alignment. @@ -2454,10 +2800,10 @@ FMT_CONSTEXPR const Char* parse_align(const Char* begin, const Char* end, Handler&& handler) { FMT_ASSERT(begin != end, ""); auto align = align::none; - auto p = next_code_point(begin, end); - if (p == end) p = begin; + auto p = begin + code_point_length(begin); + if (p >= end) p = begin; for (;;) { - switch (static_cast(*p)) { + switch (to_ascii(*p)) { case '<': align = align::left; break; @@ -2536,13 +2882,13 @@ FMT_CONSTEXPR const Char* parse_precision(const Char* begin, const Char* end, template FMT_CONSTEXPR const Char* parse_format_specs(const Char* begin, const Char* end, SpecHandler&& handler) { - if (begin == end || *begin == '}') return begin; + if (begin == end) return begin; begin = parse_align(begin, end, handler); if (begin == end) return begin; // Parse sign. - switch (static_cast(*begin)) { + switch (to_ascii(*begin)) { case '+': handler.on_plus(); ++begin; @@ -2619,7 +2965,7 @@ FMT_CONSTEXPR const Char* parse_replacement_field(const Char* begin, Handler&& handler) { ++begin; if (begin == end) return handler.on_error("invalid format string"), end; - if (static_cast(*begin) == '}') { + if (*begin == '}') { handler.on_replacement_field(handler.on_arg_id(), begin); } else if (*begin == '{') { handler.on_text(begin, begin + 1); @@ -2664,17 +3010,17 @@ FMT_CONSTEXPR_DECL FMT_INLINE void parse_format_string( return; } struct writer { - FMT_CONSTEXPR void operator()(const Char* begin, const Char* end) { - if (begin == end) return; + FMT_CONSTEXPR void operator()(const Char* pbegin, const Char* pend) { + if (pbegin == pend) return; for (;;) { const Char* p = nullptr; - if (!find(begin, end, '}', p)) - return handler_.on_text(begin, end); + if (!find(pbegin, pend, '}', p)) + return handler_.on_text(pbegin, pend); ++p; - if (p == end || *p != '}') + if (p == pend || *p != '}') return handler_.on_error("unmatched '}' in format string"); - handler_.on_text(begin, p); - begin = p + 1; + handler_.on_text(pbegin, p); + pbegin = p + 1; } } Handler& handler_; @@ -2705,12 +3051,12 @@ FMT_CONSTEXPR const typename ParseContext::char_type* parse_format_specs( return f.parse(ctx); } -template +template struct format_handler : detail::error_handler { basic_format_parse_context parse_context; Context context; - format_handler(typename ArgFormatter::iterator out, + format_handler(OutputIt out, basic_string_view str, basic_format_args format_args, detail::locale_ref loc) : parse_context(str), context(out, format_args, loc) {} @@ -2734,26 +3080,33 @@ struct format_handler : detail::error_handler { FMT_INLINE void on_replacement_field(int id, const Char*) { auto arg = get_arg(context, id); context.advance_to(visit_format_arg( - default_arg_formatter{ + default_arg_formatter{ context.out(), context.args(), context.locale()}, arg)); } const Char* on_format_specs(int id, const Char* begin, const Char* end) { - advance_to(parse_context, begin); auto arg = get_arg(context, id); - custom_formatter f(parse_context, context); - if (visit_format_arg(f, arg)) return parse_context.begin(); - basic_format_specs specs; - using parse_context_t = basic_format_parse_context; - specs_checker> handler( - specs_handler(specs, parse_context, context), - arg.type()); - begin = parse_format_specs(begin, end, handler); - if (begin == end || *begin != '}') on_error("missing '}' in format string"); - advance_to(parse_context, begin); + if (arg.type() == type::custom_type) { + advance_to(parse_context, begin); + visit_format_arg(custom_formatter(parse_context, context), arg); + return parse_context.begin(); + } + auto specs = basic_format_specs(); + if (begin + 1 < end && begin[1] == '}' && is_ascii_letter(*begin)) { + specs.type = static_cast(*begin++); + } else { + using parse_context_t = basic_format_parse_context; + specs_checker> handler( + specs_handler(specs, parse_context, + context), + arg.type()); + begin = parse_format_specs(begin, end, handler); + if (begin == end || *begin != '}') + on_error("missing '}' in format string"); + } context.advance_to( - visit_format_arg(ArgFormatter(context, &parse_context, &specs), arg)); + visit_format_arg(arg_formatter(context, &parse_context, &specs), arg)); return begin; } }; @@ -2905,53 +3258,11 @@ FMT_API void format_error_code(buffer& out, int error_code, FMT_API void report_error(format_func func, int error_code, string_view message) FMT_NOEXCEPT; - -/** The default argument formatter. */ -template -class arg_formatter : public arg_formatter_base { - private: - using char_type = Char; - using base = arg_formatter_base; - using context_type = basic_format_context; - - context_type& ctx_; - basic_format_parse_context* parse_ctx_; - const Char* ptr_; - - public: - using iterator = typename base::iterator; - using format_specs = typename base::format_specs; - - /** - \rst - Constructs an argument formatter object. - *ctx* is a reference to the formatting context, - *specs* contains format specifier information for standard argument types. - \endrst - */ - explicit arg_formatter( - context_type& ctx, - basic_format_parse_context* parse_ctx = nullptr, - format_specs* specs = nullptr, const Char* ptr = nullptr) - : base(ctx.out(), specs, ctx.locale()), - ctx_(ctx), - parse_ctx_(parse_ctx), - ptr_(ptr) {} - - using base::operator(); - - /** Formats an argument of a user-defined type. */ - iterator operator()(typename basic_format_arg::handle handle) { - if (ptr_) advance_to(*parse_ctx_, ptr_); - handle.format(*parse_ctx_, ctx_); - return ctx_.out(); - } -}; } // namespace detail template using arg_formatter FMT_DEPRECATED_ALIAS = - detail::arg_formatter; + detail::arg_formatter; /** An error returned by an operating system or a language runtime, @@ -3214,8 +3525,10 @@ struct formatter : formatter, Char> { // using variant = std::variant; // template <> // struct formatter: dynamic_formatter<> { -// void format(buffer &buf, const variant &v, context &ctx) { -// visit([&](const auto &val) { format(buf, val, ctx); }, v); +// auto format(const variant& v, format_context& ctx) { +// return visit([&](const auto& val) { +// return dynamic_formatter<>::format(val, ctx); +// }, v); // } // }; template class dynamic_formatter { @@ -3283,28 +3596,15 @@ FMT_CONSTEXPR void advance_to( ctx.advance_to(ctx.begin() + (p - &*ctx.begin())); } -/** Formats arguments and writes the output to the range. */ -template -typename Context::iterator vformat_to( - typename ArgFormatter::iterator out, basic_string_view format_str, - basic_format_args args, - detail::locale_ref loc = detail::locale_ref()) { - if (format_str.size() == 2 && detail::equal2(format_str.data(), "{}")) { - auto arg = args.get(0); - if (!arg) detail::error_handler().on_error("argument not found"); - using iterator = typename ArgFormatter::iterator; - return visit_format_arg( - detail::default_arg_formatter{out, args, loc}, arg); - } - detail::format_handler h(out, format_str, args, - loc); - detail::parse_format_string(format_str, h); - return h.context.out(); -} +/** + \rst + Converts ``p`` to ``const void*`` for pointer formatting. -// Casts ``p`` to ``const void*`` for pointer formatting. -// Example: -// auto s = format("{}", ptr(p)); + **Example**:: + + auto s = fmt::format("{}", fmt::ptr(p)); + \endrst + */ template inline const void* ptr(const T* p) { return p; } template inline const void* ptr(const std::unique_ptr& p) { return p.get(); @@ -3323,6 +3623,10 @@ class bytes { }; template <> struct formatter { + private: + detail::dynamic_format_specs specs_; + + public: template FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { using handler_type = detail::dynamic_specs_handler; @@ -3341,9 +3645,6 @@ template <> struct formatter { specs_.precision, specs_.precision_ref, ctx); return detail::write_bytes(ctx.out(), b.data_, specs_); } - - private: - detail::dynamic_format_specs specs_; }; template @@ -3408,15 +3709,14 @@ arg_join join(It begin, Sentinel end, wstring_view sep) { \endrst */ template -arg_join, detail::sentinel_t, char> -join(const Range& range, string_view sep) { +arg_join, detail::sentinel_t, char> join( + Range&& range, string_view sep) { return join(std::begin(range), std::end(range), sep); } template -arg_join, detail::sentinel_t, - wchar_t> -join(const Range& range, wstring_view sep) { +arg_join, detail::sentinel_t, wchar_t> join( + Range&& range, wstring_view sep) { return join(std::begin(range), std::end(range), sep); } @@ -3443,7 +3743,7 @@ inline std::string to_string(T value) { // The buffer should be large enough to store the number including the sign or // "false" for bool. constexpr int max_size = detail::digits10() + 2; - char buffer[max_size > 5 ? max_size : 5]; + char buffer[max_size > 5 ? static_cast(max_size) : 5]; char* begin = buffer; return std::string(begin, detail::write(begin, value)); } @@ -3463,17 +3763,28 @@ std::basic_string to_string(const basic_memory_buffer& buf) { } template -typename buffer_context::iterator detail::vformat_to( +void detail::vformat_to( detail::buffer& buf, basic_string_view format_str, - basic_format_args>> args) { - using af = arg_formatter::iterator, Char>; - return vformat_to(std::back_inserter(buf), to_string_view(format_str), - args); + basic_format_args>> args, + detail::locale_ref loc) { + using iterator = typename buffer_context::iterator; + auto out = buffer_appender(buf); + if (format_str.size() == 2 && equal2(format_str.data(), "{}")) { + auto arg = args.get(0); + if (!arg) error_handler().on_error("argument not found"); + visit_format_arg(default_arg_formatter{out, args, loc}, + arg); + return; + } + format_handler> h( + out, format_str, args, loc); + parse_format_string(format_str, h); } #ifndef FMT_HEADER_ONLY -extern template format_context::iterator detail::vformat_to( - detail::buffer&, string_view, basic_format_args); +extern template void detail::vformat_to(detail::buffer&, string_view, + basic_format_args, + detail::locale_ref); namespace detail { extern template FMT_API std::string grouping_impl(locale_ref loc); extern template FMT_API std::string grouping_impl(locale_ref loc); @@ -3500,7 +3811,7 @@ extern template int snprintf_float(long double value, template , FMT_ENABLE_IF(detail::is_string::value)> -inline typename FMT_BUFFER_CONTEXT(Char)::iterator vformat_to( +inline void vformat_to( detail::buffer& buf, const S& format_str, basic_format_args)> args) { return detail::vformat_to(buf, to_string_view(format_str), args); @@ -3510,10 +3821,9 @@ template ::value, char_t>> inline typename buffer_context::iterator format_to( basic_memory_buffer& buf, const S& format_str, Args&&... args) { - detail::check_format_string(format_str); - using context = buffer_context; - return detail::vformat_to(buf, to_string_view(format_str), - make_format_args(args...)); + const auto& vargs = fmt::make_args_checked(format_str, args...); + detail::vformat_to(buf, to_string_view(format_str), vargs); + return detail::buffer_appender(buf); } template @@ -3522,88 +3832,17 @@ using format_context_t = basic_format_context; template using format_args_t = basic_format_args>; -template < - typename S, typename OutputIt, typename... Args, - FMT_ENABLE_IF(detail::is_output_iterator::value && - !detail::is_contiguous_back_insert_iterator::value)> -inline OutputIt vformat_to( - OutputIt out, const S& format_str, - format_args_t, char_t> args) { - using af = detail::arg_formatter>; - return vformat_to(out, to_string_view(format_str), args); -} - -/** - \rst - Formats arguments, writes the result to the output iterator ``out`` and returns - the iterator past the end of the output range. - - **Example**:: - - std::vector out; - fmt::format_to(std::back_inserter(out), "{}", 42); - \endrst - */ -template ::value && - !detail::is_contiguous_back_insert_iterator::value && - detail::is_string::value)> -inline OutputIt format_to(OutputIt out, const S& format_str, Args&&... args) { - detail::check_format_string(format_str); - using context = format_context_t>; - return vformat_to(out, to_string_view(format_str), - make_format_args(args...)); -} - -template struct format_to_n_result { - /** Iterator past the end of the output range. */ - OutputIt out; - /** Total (not truncated) output size. */ - size_t size; -}; +template +using format_to_n_context FMT_DEPRECATED_ALIAS = buffer_context; template -using format_to_n_context = - format_context_t, Char>; - -template -using format_to_n_args = basic_format_args>; +using format_to_n_args FMT_DEPRECATED_ALIAS = + basic_format_args>; template -inline format_arg_store, Args...> +FMT_DEPRECATED format_arg_store, Args...> make_format_to_n_args(const Args&... args) { - return format_arg_store, Args...>( - args...); -} - -template ::value)> -inline format_to_n_result vformat_to_n( - OutputIt out, size_t n, basic_string_view format_str, - format_to_n_args, type_identity_t> args) { - auto it = vformat_to(detail::truncating_iterator(out, n), - format_str, args); - return {it.base(), it.count()}; -} - -/** - \rst - Formats arguments, writes up to ``n`` characters of the result to the output - iterator ``out`` and returns the total output size and the iterator past the - end of the output range. - \endrst - */ -template ::value&& - detail::is_output_iterator::value)> -inline format_to_n_result format_to_n(OutputIt out, size_t n, - const S& format_str, - const Args&... args) { - detail::check_format_string(format_str); - using context = format_to_n_context>; - return vformat_to_n(out, n, to_string_view(format_str), - make_format_args(args...)); + return format_arg_store, Args...>(args...); } template ::value), int>> @@ -3615,15 +3854,6 @@ std::basic_string detail::vformat( return to_string(buffer); } -/** - Returns the number of characters in the output of - ``format(format_str, args...)``. - */ -template -inline size_t formatted_size(string_view format_str, const Args&... args) { - return format_to(detail::counting_iterator(), format_str, args...).count(); -} - template ::value)> void vprint(std::FILE* f, basic_string_view format_str, wformat_args args) { @@ -3648,8 +3878,7 @@ template class udl_formatter { template std::basic_string operator()(Args&&... args) const { static FMT_CONSTEXPR_DECL Char s[] = {CHARS..., '\0'}; - check_format_string...>(FMT_STRING(s)); - return format(s, std::forward(args)...); + return format(FMT_STRING(s), std::forward(args)...); } }; # else diff --git a/src/fmt/locale.h b/src/fmt/locale.h index 988d15cdf8..517f65054f 100644 --- a/src/fmt/locale.h +++ b/src/fmt/locale.h @@ -15,22 +15,12 @@ FMT_BEGIN_NAMESPACE namespace detail { -template -typename buffer_context::iterator vformat_to( - const std::locale& loc, buffer& buf, - basic_string_view format_str, - basic_format_args>> args) { - using af = arg_formatter::iterator, Char>; - return vformat_to(std::back_inserter(buf), to_string_view(format_str), - args, detail::locale_ref(loc)); -} - template std::basic_string vformat( const std::locale& loc, basic_string_view format_str, basic_format_args>> args) { basic_memory_buffer buffer; - detail::vformat_to(loc, buffer, format_str, args); + detail::vformat_to(buffer, format_str, args, detail::locale_ref(loc)); return fmt::to_string(buffer); } } // namespace detail @@ -45,32 +35,28 @@ inline std::basic_string vformat( template > inline std::basic_string format(const std::locale& loc, const S& format_str, Args&&... args) { - return detail::vformat( - loc, to_string_view(format_str), - detail::make_args_checked(format_str, args...)); + return detail::vformat(loc, to_string_view(format_str), + fmt::make_args_checked(format_str, args...)); } template ::value, char_t>> + typename Char = char_t, + FMT_ENABLE_IF(detail::is_output_iterator::value)> inline OutputIt vformat_to( OutputIt out, const std::locale& loc, const S& format_str, - format_args_t, Char> args) { - using af = detail::arg_formatter; - return vformat_to(out, to_string_view(format_str), args, - detail::locale_ref(loc)); + basic_format_args>> args) { + decltype(detail::get_buffer(out)) buf(detail::get_buffer_init(out)); + vformat_to(buf, to_string_view(format_str), args, detail::locale_ref(loc)); + return detail::get_iterator(buf); } template ::value&& - detail::is_string::value)> + typename Char = char_t, + FMT_ENABLE_IF(detail::is_output_iterator::value)> inline OutputIt format_to(OutputIt out, const std::locale& loc, const S& format_str, Args&&... args) { - detail::check_format_string(format_str); - using context = format_context_t>; - format_arg_store as{args...}; - return vformat_to(out, loc, to_string_view(format_str), - basic_format_args(as)); + const auto& vargs = fmt::make_args_checked(format_str, args...); + return vformat_to(out, loc, to_string_view(format_str), vargs); } FMT_END_NAMESPACE diff --git a/src/fmt/os.h b/src/fmt/os.h index a9517ef800..881510065a 100644 --- a/src/fmt/os.h +++ b/src/fmt/os.h @@ -29,7 +29,8 @@ #if FMT_HAS_INCLUDE("winapifamily.h") # include #endif -#if FMT_HAS_INCLUDE("fcntl.h") && \ +#if (FMT_HAS_INCLUDE() || defined(__APPLE__) || \ + defined(__linux__)) && \ (!defined(WINAPI_FAMILY) || (WINAPI_FAMILY == WINAPI_FAMILY_DESKTOP_APP)) # include // for O_RDONLY # define FMT_USE_FCNTL 1 @@ -278,7 +279,8 @@ class file { RDONLY = FMT_POSIX(O_RDONLY), // Open for reading only. WRONLY = FMT_POSIX(O_WRONLY), // Open for writing only. RDWR = FMT_POSIX(O_RDWR), // Open for reading and writing. - CREATE = FMT_POSIX(O_CREAT) // Create if the file doesn't exist. + CREATE = FMT_POSIX(O_CREAT), // Create if the file doesn't exist. + APPEND = FMT_POSIX(O_APPEND) // Open in append mode. }; // Constructs a file object which doesn't represent any file. @@ -343,36 +345,69 @@ class file { // Returns the memory page size. long getpagesize(); -class direct_buffered_file; +namespace detail { -template -void print(direct_buffered_file& f, const S& format_str, - const Args&... args); +struct buffer_size { + size_t value = 0; + buffer_size operator=(size_t val) const { + auto bs = buffer_size(); + bs.value = val; + return bs; + } +}; -// A buffered file with a direct buffer access and no synchronization. -class direct_buffered_file { +struct ostream_params { + int oflag = file::WRONLY | file::CREATE; + size_t buffer_size = BUFSIZ > 32768 ? BUFSIZ : 32768; + + ostream_params() {} + + template + ostream_params(T... params, int oflag) : ostream_params(params...) { + this->oflag = oflag; + } + + template + ostream_params(T... params, detail::buffer_size bs) + : ostream_params(params...) { + this->buffer_size = bs.value; + } +}; +} // namespace detail + +static constexpr detail::buffer_size buffer_size; + +// A fast output stream which is not thread-safe. +class ostream final : private detail::buffer { private: file file_; - enum { buffer_size = 4096 }; - char buffer_[buffer_size]; - int pos_; - void flush() { - if (pos_ == 0) return; - file_.write(buffer_, pos_); - pos_ = 0; + if (size() == 0) return; + file_.write(data(), size()); + clear(); } - int free_capacity() const { return buffer_size - pos_; } + void grow(size_t) final; + + ostream(cstring_view path, const detail::ostream_params& params) + : file_(path, params.oflag) { + set(new char[params.buffer_size], params.buffer_size); + } public: - direct_buffered_file(cstring_view path, int oflag) - : file_(path, oflag), pos_(0) {} - - ~direct_buffered_file() { - flush(); + ostream(ostream&& other) + : detail::buffer(other.data(), other.size(), other.capacity()), + file_(std::move(other.file_)) { + other.set(nullptr, 0); } + ~ostream() { + flush(); + delete[] data(); + } + + template + friend ostream output_file(cstring_view path, T... params); void close() { flush(); @@ -380,25 +415,20 @@ class direct_buffered_file { } template - friend void print(direct_buffered_file& f, const S& format_str, - const Args&... args) { - // We could avoid double buffering. - auto buf = fmt::memory_buffer(); - fmt::format_to(std::back_inserter(buf), format_str, args...); - auto remaining_pos = 0; - auto remaining_size = buf.size(); - while (remaining_size > detail::to_unsigned(f.free_capacity())) { - auto size = f.free_capacity(); - memcpy(f.buffer_ + f.pos_, buf.data() + remaining_pos, size); - f.pos_ += size; - f.flush(); - remaining_pos += size; - remaining_size -= size; - } - memcpy(f.buffer_ + f.pos_, buf.data() + remaining_pos, remaining_size); - f.pos_ += static_cast(remaining_size); + void print(const S& format_str, const Args&... args) { + format_to(detail::buffer_appender(*this), format_str, args...); } }; + +/** + Opens a file for writing. Supported parameters passed in `params`: + * ````: Output flags (``file::WRONLY | file::CREATE`` by default) + * ``buffer_size=``: Output buffer size + */ +template +inline ostream output_file(cstring_view path, T... params) { + return {path, detail::ostream_params(params...)}; +} #endif // FMT_USE_FCNTL #ifdef FMT_LOCALE diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h index c16107f79b..29c58ec13b 100644 --- a/src/fmt/ostream.h +++ b/src/fmt/ostream.h @@ -49,17 +49,27 @@ template class formatbuf : public std::basic_streambuf { } }; +struct converter { + template ::value)> converter(T); +}; + template struct test_stream : std::basic_ostream { private: - // Hide all operator<< from std::basic_ostream. - void_t<> operator<<(null<>); - void_t<> operator<<(const Char*); - - template ::value && - !std::is_enum::value)> - void_t<> operator<<(T); + void_t<> operator<<(converter); }; +// Hide insertion operators for built-in types. +template +void_t<> operator<<(std::basic_ostream&, Char); +template +void_t<> operator<<(std::basic_ostream&, char); +template +void_t<> operator<<(std::basic_ostream&, char); +template +void_t<> operator<<(std::basic_ostream&, signed char); +template +void_t<> operator<<(std::basic_ostream&, unsigned char); + // Checks if T has a user-defined operator<< (e.g. not a member of // std::ostream). template class is_streamable { @@ -103,7 +113,7 @@ void format_value(buffer& buf, const T& value, #endif output << value; output.exceptions(std::ios_base::failbit | std::ios_base::badbit); - buf.resize(buf.size()); + buf.try_resize(buf.size()); } // Formats an object of type T that has an overloaded ostream operator<<. @@ -160,7 +170,7 @@ template ::value, char_t>> void print(std::basic_ostream& os, const S& format_str, Args&&... args) { vprint(os, to_string_view(format_str), - detail::make_args_checked(format_str, args...)); + fmt::make_args_checked(format_str, args...)); } FMT_END_NAMESPACE diff --git a/src/fmt/printf.h b/src/fmt/printf.h index d4440ed168..8c28ac2327 100644 --- a/src/fmt/printf.h +++ b/src/fmt/printf.h @@ -181,7 +181,7 @@ template class printf_width_handler { template void vprintf(buffer& buf, basic_string_view format, basic_format_args args) { - Context(std::back_inserter(buf), format, args).format(); + Context(buffer_appender(buf), format, args).format(); } } // namespace detail @@ -598,7 +598,7 @@ OutputIt basic_printf_context::format() { template using basic_printf_context_t = - basic_printf_context>, Char>; + basic_printf_context, Char>; using printf_context = basic_printf_context_t; using wprintf_context = basic_printf_context_t; diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h index c48f1727d5..b603d637d7 100644 --- a/src/fmt/ranges.h +++ b/src/fmt/ranges.h @@ -157,6 +157,9 @@ template void for_each(Tuple&& tup, F&& f) { for_each(indexes, std::forward(tup), std::forward(f)); } +template +using value_type = remove_cvref_t().begin())>; + template ::type>::value)> FMT_CONSTEXPR const char* format_str_quoted(bool add_space, const Arg&) { @@ -182,7 +185,6 @@ FMT_CONSTEXPR const char* format_str_quoted(bool add_space, const char) { FMT_CONSTEXPR const wchar_t* format_str_quoted(bool add_space, const wchar_t) { return add_space ? L" '{}'" : L"'{}'"; } - } // namespace detail template struct is_tuple_like { @@ -246,9 +248,15 @@ template struct is_range { !std::is_constructible, T>::value; }; -template -struct formatter::value>> { +template +struct formatter< + T, Char, + enable_if_t::value +// Workaround a bug in MSVC 2017 and earlier. +#if !FMT_MSC_VER || FMT_MSC_VER >= 1927 + && has_formatter, format_context>::value +#endif + >> { formatting_range formatting; template @@ -257,8 +265,7 @@ struct formatter - typename FormatContext::iterator format(const RangeT& values, - FormatContext& ctx) { + typename FormatContext::iterator format(const T& values, FormatContext& ctx) { auto out = detail::copy(formatting.prefix, ctx.out()); size_t i = 0; auto it = values.begin(); diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp index a64a1f3893..7271341664 100644 --- a/src/fmtlib_format.cpp +++ b/src/fmtlib_format.cpp @@ -44,9 +44,9 @@ template FMT_API char detail::decimal_point_impl(locale_ref); template FMT_API void detail::buffer::append(const char*, const char*); -template FMT_API FMT_BUFFER_CONTEXT(char)::iterator detail::vformat_to( +template FMT_API void detail::vformat_to( detail::buffer&, string_view, - basic_format_args); + basic_format_args, detail::locale_ref); template FMT_API int detail::snprintf_float(double, int, detail::float_specs, detail::buffer&); diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp index 386119db17..a07e782441 100644 --- a/src/fmtlib_os.cpp +++ b/src/fmtlib_os.cpp @@ -62,7 +62,7 @@ using RWResult = int; inline unsigned convert_rwcount(std::size_t count) { return count <= UINT_MAX ? static_cast(count) : UINT_MAX; } -#else +#elif FMT_USE_FCNTL // Return type of read and write functions. using RWResult = ssize_t; @@ -124,7 +124,8 @@ void detail::format_windows_error(detail::buffer& out, int error_code, if (result != 0) { utf16_to_utf8 utf8_message; if (utf8_message.convert(system_message) == ERROR_SUCCESS) { - format_to(std::back_inserter(out), "{}: {}", message, utf8_message); + format_to(buffer_appender(out), "{}: {}", message, + utf8_message); return; } break; @@ -288,12 +289,12 @@ void file::pipe(file& read_end, file& write_end) { } buffered_file file::fdopen(const char* mode) { - // Don't retry as fdopen doesn't return EINTR. - #if defined(__MINGW32__) && defined(_POSIX_) +// Don't retry as fdopen doesn't return EINTR. +# if defined(__MINGW32__) && defined(_POSIX_) FILE* f = ::fdopen(fd_, mode); - #else +# else FILE* f = FMT_POSIX_CALL(fdopen(fd_, mode)); - #endif +# endif if (!f) FMT_THROW( system_error(errno, "cannot associate stream with file descriptor")); @@ -313,5 +314,9 @@ long getpagesize() { return size; # endif } + +void ostream::grow(size_t) { + if (this->size() == this->capacity()) flush(); +} #endif // FMT_USE_FCNTL FMT_END_NAMESPACE diff --git a/unittest/force-styles/test_error_stats.cpp b/unittest/force-styles/test_error_stats.cpp index 0873757acd..52ba3baae3 100644 --- a/unittest/force-styles/test_error_stats.cpp +++ b/unittest/force-styles/test_error_stats.cpp @@ -26,7 +26,7 @@ TEST(ErrorStats, test) std::stringstream out; out << stats; - ASSERT_EQ(out.str(), "Average: 5.800e-01 StdDev: 7.305e-01 MaxErr: 2.000e+00 @ item: 3.0"); + ASSERT_EQ(out.str(), "Average: 5.800e-01 StdDev: 7.305e-01 MaxErr: 2.000e+00 @ item: 3"); stats.reset(); ASSERT_EQ(stats.has_data(), false); From 406d6e27cee356c742d3e832ad17fcf923493592 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Mon, 26 Oct 2020 11:22:35 -0400 Subject: [PATCH 069/195] bond/react: clarify how reactions are searched for thanks to Ben Jensen (NASA Langley) --- doc/src/fix_bond_react.rst | 33 ++++++++++++++++++++------------- 1 file changed, 20 insertions(+), 13 deletions(-) diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index d611a58e96..8a23149aa9 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -194,19 +194,26 @@ be a function of the reaction conversion using the following commands: fix myrxn all bond/react react myrxn1 all 1 0 v_rmax mol1 mol2 map_file.txt variable rmax equal 3+f_myrxn[1]/100 # arbitrary function of reaction count -It is possible that multiple bonding atom pairs are identified: if the -bonding atoms in the pre-reacted template are 1-2 neighbors, i.e. -directly bonded, the farthest bonding atom partner is set as its -bonding partner; otherwise, the closest potential partner is chosen. -Then, if both an atom I and atom J have each other as their bonding -partners, these two atoms are identified as the bonding atom pair of -the reaction site. Once this unique bonding atom pair is identified -for each reaction, there could two or more reactions that involve a -given atom on the same timestep. If this is the case, only one such -reaction is permitted to occur. This reaction is chosen randomly from -all potential reactions. This capability allows e.g. for different -reaction pathways to proceed from identical reaction sites with -user-specified probabilities. +The following criteria are used if multiple candidate bonding atom +pairs are identified within the cutoff distance: 1) If the bonding +atoms in the pre-reaction template are not 1-2 neighbors (i.e. not +directly bonded) the closest potential partner is chosen. 2) +Otherwise, if the bonding atoms in the pre-reaction template are 1-2 +neighbors (i.e. directly bonded) the farthest potential partner is +chosen. 3) Then, if both an atom I and atom J have each other as their +bonding partners, these two atoms are identified as the bonding atom +pair of the reaction site. Note that it can be helpful to select +unique atom types for the bonding atoms: if a bonding atom pair is +identified, as described in the previous steps, but does not +correspond to the same pair specified in the pre-reaction template, an +otherwise eligible reaction could be prevented from occurring. Once +this unique bonding atom pair is identified for each reaction, there +could be two or more reactions that involve the same atom on the same +timestep. If this is the case, only one such reaction is permitted to +occur. This reaction is chosen randomly from all potential reactions +involving the overlapping atom. This capability allows e.g. for +different reaction pathways to proceed from identical reaction sites +with user-specified probabilities. The pre-reacted molecule template is specified by a molecule command. This molecule template file contains a sample reaction site and its From f2b575d3ecb6b9885e74ff113baf2284e47fc707 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 26 Oct 2020 12:42:26 -0600 Subject: [PATCH 070/195] Fix GPU memory issues --- src/KOKKOS/fix_shake_kokkos.cpp | 24 ++++++++++++++++++++++++ src/KOKKOS/fix_shake_kokkos.h | 1 + src/RIGID/fix_shake.h | 2 +- 3 files changed, 26 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index 854dfefeed..fcf52b8834 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -297,6 +297,7 @@ void FixShakeKokkos::post_force(int vflag) atomKK->sync(Host,X_MASK); k_shake_flag.sync_host(); k_shake_atom.sync_host(); + k_shake_type.sync_host(); stats(); } @@ -1410,6 +1411,29 @@ void FixShakeKokkos::update_arrays(int i, int atom_offset) k_shake_atom.modify_host(); } +/* ---------------------------------------------------------------------- + initialize a molecule inserted by another fix, e.g. deposit or pour + called when molecule is created + nlocalprev = # of atoms on this proc before molecule inserted + tagprev = atom ID previous to new atoms in the molecule + xgeom,vcm,quat ignored +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::set_molecule(int nlocalprev, tagint tagprev, int imol, + double * xgeom, double * vcm, double * quat) +{ + atomKK->sync(Host,TAG_MASK); + k_shake_flag.sync_host(); + k_shake_atom.sync_host(); + k_shake_type.sync_host(); + + FixShake::set_molecule(nlocalprev,tagprev,imol,xgeom,vcm,quat); + + k_shake_atom.modify_host(); + k_shake_type.modify_host(); +} + /* ---------------------------------------------------------------------- pack values in local atom-based arrays for exchange with another proc ------------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index 40aecb4a44..82743573bd 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -56,6 +56,7 @@ class FixShakeKokkos : public FixShake, public KokkosBase { void copy_arrays(int, int, int); void set_arrays(int); void update_arrays(int, int); + void set_molecule(int, tagint, int, double *, double *, double *); int pack_exchange(int, double *); int unpack_exchange(int, double *); diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index 53d61397bf..f1be3e2d1d 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -43,7 +43,7 @@ class FixShake : public Fix { virtual void copy_arrays(int, int, int); virtual void set_arrays(int); virtual void update_arrays(int, int); - void set_molecule(int, tagint, int, double *, double *, double *); + virtual void set_molecule(int, tagint, int, double *, double *, double *); virtual int pack_exchange(int, double *); virtual int unpack_exchange(int, double *); From d9646472c3ccf812fbab7a9d73244d86d7991950 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 15:46:58 -0400 Subject: [PATCH 071/195] Revert "support choosing the molecule index from the set of molecules in a template" This reverts commit 186359caa9decfdbdbd74083308fc364abd935c5. The same functionality will be implemented differently later in a fashion consistent with fix deposit and fix pour. --- doc/src/create_atoms.rst | 11 ++--------- src/create_atoms.cpp | 24 ++++++------------------ src/create_atoms.h | 2 +- 3 files changed, 9 insertions(+), 28 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 2c9ae89d9d..26da54573a 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -30,11 +30,9 @@ Syntax .. parsed-literal:: - *mol* value = template-ID seed [*index* molindex] + *mol* value = template-ID seed template-ID = ID of molecule template specified in a separate :doc:`molecule ` command seed = random # seed (positive integer) - *index* = keyword to select molecule by index from template (optional) - molindex = 1-based index of the selected molecule in template (optional) *basis* values = M itype M = which basis atom itype = atom type (1-N) to assign to this basis atom @@ -66,8 +64,6 @@ Examples create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos - create_atoms 0 box mol h2o 7840593 - create_atoms 0 box mol twomols 40593 index 2 Description """"""""""" @@ -174,10 +170,7 @@ keyword is used. It specifies a *template-ID* previously defined using the :doc:`molecule ` command, which reads a file that defines the molecule. The coordinates, atom types, charges, etc, as well as any bond/angle/etc and special neighbor information for the -molecule can be specified in the molecule file. If the template -contains multiple molecules, the *index* keyword can be used to -select which molecule is inserted. The first molecule has index 1 -and is the default, if the *index* keyword is omitted. See the +molecule can be specified in the molecule file. See the :doc:`molecule ` command for details. The only settings required to be in this file are the coordinates and types of atoms in the molecule. diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index bee3efa02c..e461e4928a 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -129,7 +129,6 @@ void CreateAtoms::command(int narg, char **arg) remapflag = 0; mode = ATOM; int molseed; - molset = 0; varflag = 0; vstr = xstr = ystr = zstr = nullptr; quatone[0] = quatone[1] = quatone[2] = 0.0; @@ -157,26 +156,15 @@ void CreateAtoms::command(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"mol") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command"); - char *molname = arg[iarg+1]; - int imol = atom->find_molecule(molname); + int imol = atom->find_molecule(arg[iarg+1]); if (imol == -1) error->all(FLERR,"Molecule template ID for " "create_atoms does not exist"); - molseed = utils::inumeric(FLERR,arg[iarg+2],false,lmp); - if (narg > iarg+3) { - if (strcmp(arg[iarg+3],"index") == 0) { - if (iarg+5 > narg) error->all(FLERR,"Illegal create_atoms command"); - molset = utils::inumeric(FLERR,arg[iarg+4],false,lmp) - 1; - if ((molset < 0) || ((molset+1) > atom->molecules[imol]->nset)) - error->all(FLERR,"Illegal create_atoms command"); - } - iarg += 2; - } if (atom->molecules[imol]->nset > 1 && me == 0) - utils::logmesg(lmp, fmt::format("Using molecule {} of {} in molecule " - "template {}\n", molset+1, - atom->molecules[imol]->nset, molname)); + error->warning(FLERR,"Molecule template for " + "create_atoms has multiple molecules"); mode = MOLECULE; - onemol = atom->molecules[imol+molset]; + onemol = atom->molecules[imol]; + molseed = utils::inumeric(FLERR,arg[iarg+2],false,lmp); iarg += 3; } else if (strcmp(arg[iarg],"units") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal create_atoms command"); @@ -524,7 +512,7 @@ void CreateAtoms::command(int narg, char **arg) } } if (molecular == Atom::TEMPLATE) { - atom->molindex[ilocal] = molset; + atom->molindex[ilocal] = 0; atom->molatom[ilocal] = m; } else if (molecular != Atom::ATOMIC) { if (onemol->bondflag) diff --git a/src/create_atoms.h b/src/create_atoms.h index 35d38a87e3..5508752f00 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -31,7 +31,7 @@ class CreateAtoms : protected Pointers { private: int me,nprocs; - int ntype,style,mode,nregion,nbasis,nrandom,seed,molset; + int ntype,style,mode,nregion,nbasis,nrandom,seed; int remapflag; int subsetflag; bigint nsubset; From 65e93cbaab76aec1165096ee302bdd973f1230ef Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 17:06:27 -0400 Subject: [PATCH 072/195] decrement/increment molindex and atomindex to have 1-based indices in files and 0-based internally --- src/MOLECULE/atom_vec_template.cpp | 25 +++++++++++++++++++++++-- src/MOLECULE/atom_vec_template.h | 2 ++ 2 files changed, 25 insertions(+), 2 deletions(-) diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 3b05a9a139..d21bd39cf9 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -112,6 +112,27 @@ void AtomVecTemplate::create_atom_post(int ilocal) molatom[ilocal] = -1; } +/* ---------------------------------------------------------------------- + modify values for AtomVec::pack_data() to pack +------------------------------------------------------------------------- */ + +void AtomVecTemplate::pack_data_pre(int ilocal) +{ + molindex[ilocal]++; + molatom[ilocal]++; +} + +/* ---------------------------------------------------------------------- + unmodify values packed by AtomVec::pack_data() +------------------------------------------------------------------------- */ + +void AtomVecTemplate::pack_data_post(int ilocal) +{ + molindex[ilocal]--; + molatom[ilocal]--; +} + + /* ---------------------------------------------------------------------- modify what AtomVec::data_atom() just unpacked or initialize other atom quantities @@ -119,8 +140,8 @@ void AtomVecTemplate::create_atom_post(int ilocal) void AtomVecTemplate::data_atom_post(int ilocal) { - int molindex_one = molindex[ilocal]; - int molatom_one = molatom[ilocal]; + int molindex_one = --molindex[ilocal]; + int molatom_one = --molatom[ilocal]; if (molindex_one < 0 || molindex_one >= nset) error->one(FLERR,"Invalid template index in Atoms section of data file"); diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index 3bf2ec6273..99acf5d855 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -31,6 +31,8 @@ class AtomVecTemplate : public AtomVec { void grow_pointers(); void process_args(int, char **); void create_atom_post(int); + void pack_data_pre(int); + void pack_data_post(int); void data_atom_post(int); private: From ba97141d4553e77c739c73600ffd45350f3c4904 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 17:25:16 -0400 Subject: [PATCH 073/195] restore and correct read_data docs for atom style template --- doc/src/read_data.rst | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index 5d6bc5e6b7..eb46700ce0 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -618,7 +618,7 @@ of analysis. * - tdpd - atom-ID atom-type x y z cc1 cc2 ... ccNspecies * - template - - atom-ID atom-type x y z molecule-ID template-index template-atom + - atom-ID atom-type molecule-ID template-index template-atom x y z * - tri - atom-ID molecule-ID atom-type triangleflag density x y z * - wavepacket @@ -654,7 +654,7 @@ The per-atom values have these meanings and units, listed alphabetically: * sp = magnitude of magnetic spin of atom (Bohr magnetons) * spx,spy,spz = components of magnetic spin of atom (unit vector) * template-atom = which atom within a template molecule the atom is -* template-index = which molecule within the molecule template (0-based) the atom is part of +* template-index = which molecule within the molecule template the atom is part of * theta = internal temperature of a DPD particle * triangleflag = 1 for triangular particles, 0 for point or spherical particles * volume = volume of Peridynamic particle (distance\^3 units) @@ -695,9 +695,9 @@ triangle, or body in the corresponding *Ellipsoids*\ , *Lines*\ , The *template-index* and *template-atom* are only defined used by :doc:`atom_style template `. In this case the :doc:`molecule ` command is used to define a molecule template -which contains one or more molecules. If an atom belongs to one of -those molecules, its *template-index* and *template-atom* are both set -to positive integers; if not the values are both 0. The +which contains one or more molecules (as separate files). If an atom +belongs to one of those molecules, its *template-index* and *template-atom* +are both set to positive integers; if not the values are both 0. The *template-index* is which molecule (1 to Nmols) the atom belongs to. The *template-atom* is which atom (1 to Natoms) within the molecule the atom is. From d84bb540192b30aa69433802f55ea0c7dd7e87e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 17:26:18 -0400 Subject: [PATCH 074/195] do not enforce atom types in molecule files for atom style template. types are only needed when creating atoms and presence is tested then. --- src/MOLECULE/atom_vec_template.cpp | 6 ------ 1 file changed, 6 deletions(-) diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index d21bd39cf9..0e4e27a5cd 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -64,12 +64,6 @@ void AtomVecTemplate::process_args(int narg, char **arg) onemols = &atom->molecules[imol]; nset = atom->molecules[imol]->nset; - // error check on molecule template fields - - for (int i = 0; i < nset; i++) - if (onemols[i]->typeflag == 0) - error->all(FLERR,"Atom style template molecule must have atom types"); - // set bonds_allow,angles_allow,etc based on the molecules in template set // similar to how atom_style bond,angle,full set it From f7d9cf813f3bf43d06950f2fb52d749edc46e80c Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 26 Oct 2020 17:21:52 -0400 Subject: [PATCH 075/195] Enable gathering of git info with git v1.8.3.1 The -C flag wasn't supported back then. The workaround is to change the working directory via CMake. This issue was detected while building on CentOS 7. --- cmake/Modules/generate_lmpgitversion.cmake | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/generate_lmpgitversion.cmake b/cmake/Modules/generate_lmpgitversion.cmake index afd4447867..4ff01c7501 100644 --- a/cmake/Modules/generate_lmpgitversion.cmake +++ b/cmake/Modules/generate_lmpgitversion.cmake @@ -7,17 +7,20 @@ set(temp_git_info "false") message(STATUS "Git Directory: ${LAMMPS_DIR}/.git") if(GIT_FOUND AND EXISTS ${LAMMPS_DIR}/.git) set(temp_git_info "true") - execute_process(COMMAND ${GIT_EXECUTABLE} -C ${LAMMPS_DIR} rev-parse HEAD + execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse HEAD OUTPUT_VARIABLE temp_git_commit ERROR_QUIET + WORKING_DIRECTORY ${LAMMPS_DIR} OUTPUT_STRIP_TRAILING_WHITESPACE) - execute_process(COMMAND ${GIT_EXECUTABLE} -C ${LAMMPS_DIR} rev-parse --abbrev-ref HEAD + execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD OUTPUT_VARIABLE temp_git_branch ERROR_QUIET + WORKING_DIRECTORY ${LAMMPS_DIR} OUTPUT_STRIP_TRAILING_WHITESPACE) - execute_process(COMMAND ${GIT_EXECUTABLE} -C ${LAMMPS_DIR} describe --dirty=-modified + execute_process(COMMAND ${GIT_EXECUTABLE} describe --dirty=-modified OUTPUT_VARIABLE temp_git_describe ERROR_QUIET + WORKING_DIRECTORY ${LAMMPS_DIR} OUTPUT_STRIP_TRAILING_WHITESPACE) endif() From 656b7eac8bc5743fba86c58d755783e1ccd131ad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 18:49:09 -0400 Subject: [PATCH 076/195] correctly report number of constrained bonds and angles --- src/MISC/fix_deposit.cpp | 1 - src/RIGID/fix_shake.cpp | 4 ++-- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 68484b385d..28e64b7957 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -718,7 +718,6 @@ void FixDeposit::options(int narg, char **arg) error->all(FLERR,"Illegal fix deposit command"); molfrac[nmol-1] = 1.0; iarg += nmol+1; - } else if (strcmp(arg[iarg],"rigid") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); int n = strlen(arg[iarg+1]) + 1; diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 1244cd36fb..90f09ac1b8 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -2536,13 +2536,13 @@ void FixShake::stats() auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n", update->ntimestep); for (i = 1; i < nb; i++) { - const auto bcnt = b_count_all[i]; + const auto bcnt = b_count_all[i]/2; if (bcnt) mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i, b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt); } for (i = 1; i < na; i++) { - const auto acnt = a_count_all[i]; + const auto acnt = a_count_all[i]/3; if (acnt) mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i, a_ave_all[i]/acnt,a_max_all[i]-a_min_all[i],acnt); From f70775bd527a8a29b1b75a82bfdc0cf93465c767 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 18:49:30 -0400 Subject: [PATCH 077/195] cannot determine communication without a box --- src/info.cpp | 24 +++++++++++++----------- 1 file changed, 13 insertions(+), 11 deletions(-) diff --git a/src/info.cpp b/src/info.cpp index 823832123c..63ea4dccce 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -348,18 +348,20 @@ void Info::command(int narg, char **arg) commstyles[comm->style], commlayout[comm->layout], comm->ghost_velocity ? "yes" : "no"); - if (comm->mode == 0) - fmt::print(out,"Communication mode = single\n" - "Communication cutoff = {}\n", - comm->get_comm_cutoff()); + if (domain->box_exist) { + if (comm->mode == 0) + fmt::print(out,"Communication mode = single\n" + "Communication cutoff = {}\n", + comm->get_comm_cutoff()); - if (comm->mode == 1) { - fputs("Communication mode = multi\n",out); - double cut; - for (int i=1; i <= atom->ntypes && neighbor->cuttype; ++i) { - cut = neighbor->cuttype[i]; - if (comm->cutusermulti) cut = MAX(cut,comm->cutusermulti[i]); - fmt::print(out,"Communication cutoff for type {} = {:.8}\n", i, cut); + if (comm->mode == 1) { + fputs("Communication mode = multi\n",out); + double cut; + for (int i=1; i <= atom->ntypes && neighbor->cuttype; ++i) { + cut = neighbor->cuttype[i]; + if (comm->cutusermulti) cut = MAX(cut,comm->cutusermulti[i]); + fmt::print(out,"Communication cutoff for type {} = {:.8}\n", i, cut); + } } } fmt::print(out,"Nprocs = {}, Nthreads = {}\n",comm->nprocs,comm->nthreads); From 731072cfb80dc1f87404ff06943496c1c6f2ea72 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 18:49:59 -0400 Subject: [PATCH 078/195] handle case of molecule template atoms not included in shake --- src/molecule.cpp | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/molecule.cpp b/src/molecule.cpp index ed7c5492bf..52d34c52ce 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1471,6 +1471,11 @@ void Molecule::shakeatom_read(char *line) nwant = 5; break; + case 0: + values.next_int(); + nwant = 1; + break; + default: error->one(FLERR,"Invalid shake atom in molecule file"); } @@ -1537,6 +1542,11 @@ void Molecule::shaketype_read(char *line) nwant = 4; break; + case 0: + values.next_int(); + nwant = 1; + break; + default: error->one(FLERR,"Invalid shake type data in molecule file"); } From efd31fbb6074f1f1055f85cbe7eb8c740f1de416 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 21:03:05 -0400 Subject: [PATCH 079/195] fix up placement of polyfill loader layout.html and load it only for internet explorer --- .../_themes/lammps_theme/layout.html | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html index 8e0d235d55..98d25ebca1 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html @@ -48,6 +48,15 @@ + + {# Keep modernizr in head - http://modernizr.com/docs/#installing #} + + + {# for improved browser compatibility #} + + {%- if not embedded %} {# XXX Sphinx 1.8.0 made this an external js-file, quick fix until we refactor the template to inherert more blocks directly from sphinx #} {% if sphinx_version >= "1.8.0" %} @@ -103,12 +112,6 @@ {%- endif %} {%- endblock %} {%- block extrahead %} {% endblock %} - - {# Keep modernizr in head - http://modernizr.com/docs/#installing #} - - - {# for improved browser compatibility #} - From 8975c7e3168233ae188901ba462b05e0cf2efc22 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 23:01:58 -0400 Subject: [PATCH 080/195] relax checks to avoid segfaults and accept non-template atoms --- src/MOLECULE/atom_vec_template.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 0e4e27a5cd..c01942eb5c 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -137,8 +137,8 @@ void AtomVecTemplate::data_atom_post(int ilocal) int molindex_one = --molindex[ilocal]; int molatom_one = --molatom[ilocal]; - if (molindex_one < 0 || molindex_one >= nset) + if ((molindex_one < -1) || (molindex_one >= nset)) error->one(FLERR,"Invalid template index in Atoms section of data file"); - if (molatom_one < 0 || molatom_one >= onemols[molindex_one]->natoms) + if ((molatom_one < -1) || ((molindex_one >= 0) && (molatom_one >= onemols[molindex_one]->natoms))) error->one(FLERR,"Invalid template atom in Atoms section of data file"); } From 955da06acadee70f529af8e6b3547af3b3be0935 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 23:02:24 -0400 Subject: [PATCH 081/195] avoid segfaults with non-template atoms when reading data files --- src/read_data.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/read_data.cpp b/src/read_data.cpp index 22af1efd5a..e8eb90dcb1 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -796,10 +796,12 @@ void ReadData::command(int narg, char **arg) for (int i = 0; i < nlocal; i++) { imol = molindex[i]; iatom = molatom[i]; - nbonds += onemols[imol]->num_bond[iatom]; - nangles += onemols[imol]->num_angle[iatom]; - ndihedrals += onemols[imol]->num_dihedral[iatom]; - nimpropers += onemols[imol]->num_improper[iatom]; + if (imol >=0) { + nbonds += onemols[imol]->num_bond[iatom]; + nangles += onemols[imol]->num_angle[iatom]; + ndihedrals += onemols[imol]->num_dihedral[iatom]; + nimpropers += onemols[imol]->num_improper[iatom]; + } } MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world); From d64bbb99bf89c3578cab231fa524c0d9b8a654c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 23:10:45 -0400 Subject: [PATCH 082/195] add examples for demonstrating the use of atom style template --- examples/README | 1 + examples/template/co2.mol | 63 + examples/template/cyclohexane.mol | 68 + examples/template/h2o-co2.data | 428 + examples/template/h2o.mol | 62 + examples/template/in.hybrid | 29 + examples/template/in.mol-data-mix | 21 + examples/template/in.molecular-mix | 41 + examples/template/in.template-mix | 41 + examples/template/in.tmpl-data-mix | 21 + examples/template/log.22Oct20.hybrid.g++.1 | 158 + examples/template/log.22Oct20.hybrid.g++.4 | 158 + .../template/log.22Oct20.mol-data-mix.g++.1 | 122 + .../template/log.22Oct20.mol-data-mix.g++.4 | 122 + .../template/log.22Oct20.molecular-mix.g++.1 | 174 + .../template/log.22Oct20.molecular-mix.g++.4 | 175 + .../template/log.22Oct20.template-mix.g++.1 | 175 + .../template/log.22Oct20.template-mix.g++.4 | 176 + .../template/log.22Oct20.tmpl-data-mix.g++.1 | 105 + .../template/log.22Oct20.tmpl-data-mix.g++.4 | 105 + examples/template/molecular-mix.data | 17011 ++++++++++++++++ examples/template/template-mix.data | 7783 +++++++ 22 files changed, 27039 insertions(+) create mode 100644 examples/template/co2.mol create mode 100644 examples/template/cyclohexane.mol create mode 100644 examples/template/h2o-co2.data create mode 100644 examples/template/h2o.mol create mode 100644 examples/template/in.hybrid create mode 100644 examples/template/in.mol-data-mix create mode 100644 examples/template/in.molecular-mix create mode 100644 examples/template/in.template-mix create mode 100644 examples/template/in.tmpl-data-mix create mode 100644 examples/template/log.22Oct20.hybrid.g++.1 create mode 100644 examples/template/log.22Oct20.hybrid.g++.4 create mode 100644 examples/template/log.22Oct20.mol-data-mix.g++.1 create mode 100644 examples/template/log.22Oct20.mol-data-mix.g++.4 create mode 100644 examples/template/log.22Oct20.molecular-mix.g++.1 create mode 100644 examples/template/log.22Oct20.molecular-mix.g++.4 create mode 100644 examples/template/log.22Oct20.template-mix.g++.1 create mode 100644 examples/template/log.22Oct20.template-mix.g++.4 create mode 100644 examples/template/log.22Oct20.tmpl-data-mix.g++.1 create mode 100644 examples/template/log.22Oct20.tmpl-data-mix.g++.4 create mode 100644 examples/template/molecular-mix.data create mode 100644 examples/template/template-mix.data diff --git a/examples/README b/examples/README index 7eaa63bbd1..b48e5cd00c 100644 --- a/examples/README +++ b/examples/README @@ -111,6 +111,7 @@ srd: stochastic rotation dynamics (SRD) particles as solvent steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom streitz: Streitz-Mintmire potential for Al2O3 tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si +template: examples for using atom_style template and comparing to atom style molecular threebody: regression test input for a variety of manybody potentials vashishta: models using the Vashishta potential voronoi: Voronoi tesselation via compute voronoi/atom command diff --git a/examples/template/co2.mol b/examples/template/co2.mol new file mode 100644 index 0000000000..29e64b9d18 --- /dev/null +++ b/examples/template/co2.mol @@ -0,0 +1,63 @@ +# CO2 molecule file. TraPPE model. + +3 atoms +2 bonds +1 angles + +Coords + +1 0.0 0.0 0.0 +2 -1.16 0.0 0.0 +3 1.16 0.0 0.0 + +Types + +1 1 +2 2 +3 2 + +Charges + +1 0.7 +2 -0.35 +3 -0.35 + +Bonds + +1 1 1 2 +2 1 1 3 + +Angles + +1 1 2 1 3 + +Special Bond Counts + +1 2 0 0 +2 1 1 0 +3 1 1 0 + +Special Bonds + +1 2 3 +2 1 3 +3 1 2 + +Shake Flags + +1 0 +2 0 +3 0 + +Shake Atoms + +1 +2 +3 + +Shake Bond Types + +1 +2 +3 + diff --git a/examples/template/cyclohexane.mol b/examples/template/cyclohexane.mol new file mode 100644 index 0000000000..ae1bd58ef8 --- /dev/null +++ b/examples/template/cyclohexane.mol @@ -0,0 +1,68 @@ +LAMMPS molecule file. Cyclohexane(UA) + 6 atoms + 6 bonds + 6 angles + 6 dihedrals + +Coords + +1 0.000000 0.000000 0.000000 +2 0.000000 0.000000 1.536000 +3 1.431000 0.000000 2.094000 +4 2.247000 1.176000 1.536000 +5 2.247000 1.176000 0.000000 +6 0.815000 1.176000 -0.557000 + +Types + +1 1 +2 1 +3 1 +4 1 +5 1 +6 1 + +Bonds + +1 1 1 6 +2 1 1 2 +3 1 2 3 +4 1 3 4 +5 1 4 5 +6 1 5 6 + +Angles + +1 1 2 1 6 +2 1 1 2 3 +3 1 2 3 4 +4 1 3 4 5 +5 1 4 5 6 +6 1 1 6 5 + +Dihedrals + +1 1 2 1 6 5 +2 1 6 1 2 3 +3 1 1 2 3 4 +4 1 2 3 4 5 +5 1 3 4 5 6 +6 1 4 5 6 1 + +Special Bond Counts + +1 2 2 1 +2 2 2 1 +3 2 2 1 +4 2 2 1 +5 2 2 1 +6 2 2 1 + +Special Bonds + +1 2 6 3 5 4 +2 3 1 4 6 5 +3 4 2 5 1 6 +4 5 3 6 2 1 +5 6 4 1 3 2 +6 1 5 2 4 3 diff --git a/examples/template/h2o-co2.data b/examples/template/h2o-co2.data new file mode 100644 index 0000000000..d1b2e92419 --- /dev/null +++ b/examples/template/h2o-co2.data @@ -0,0 +1,428 @@ +LAMMPS data file via write_data, version 22 Oct 2020, timestep = 0 + +384 atoms +4 atom types +2 bond types +2 angle types + +-10.0 10.0 xlo xhi +-10.0 10.0 ylo yhi +-10.0 10.0 zlo zhi + +Masses + +1 15.9994 +2 1 +3 12.0107 +4 15.9994 + +PairIJ Coeffs # lj/cut/coul/cut + +1 1 0.15535 3.166 14 +1 2 0 0 14 +1 3 0.0912928 2.983 14 +1 4 0.156159 3.108 14 +2 2 0 0 14 +2 3 0 1.4 14 +2 4 0 1.525 14 +3 3 0.053649 2.8 14 +3 4 0.0917684 2.925 14 +4 4 0.156973 3.05 14 + +Bond Coeffs # harmonic + +1 1000 1 +2 1000 1.16 + +Angle Coeffs # harmonic + +1 100 109.47 +2 100 180 + +Atoms # hybrid + +1 1 -9.915603425183674 9.642074614047225 9.886373806057632 1 1 1 -0.8472 0 -1 -1 +2 2 -9.955077256991814 9.952071397945474 -9.163725932085827 1 1 2 0.4236 0 -1 0 +3 2 9.870680682175488 -9.594146011992699 9.277352126028195 1 1 3 0.4236 -1 0 -1 +4 1 -5.377413308169694 -9.975845367284359 9.928445655374531 2 1 1 -0.8472 0 0 -1 +5 2 -4.868089392205772 9.173804835517629 -9.939414010387674 2 1 2 0.4236 0 -1 0 +6 2 -4.754497299624534 -9.19795946823327 -9.989031644986857 2 1 3 0.4236 0 0 0 +7 1 0.2862645369165933 -9.834750023705109 9.802796207089045 3 1 1 -0.8472 0 0 -1 +8 2 -0.20506315473823142 -9.416615546409432 -9.433183272761259 3 1 2 0.4236 0 0 0 +9 2 -0.08120138217836187 9.25136557011454 9.630387065672213 3 1 3 0.4236 0 -1 -1 +10 1 4.954244542709665 9.733846444128554 9.725750116636055 4 1 1 -0.8472 0 -1 -1 +11 2 5.314186858355006 9.562011307112279 -9.357254293410282 4 1 2 0.4236 0 -1 0 +12 2 4.731568598935329 -9.295857751240833 9.631504176774227 4 1 3 0.4236 0 0 -1 +13 1 -9.885042196263848 -5.366646729833796 -9.977658232783796 5 1 1 -0.8472 0 0 0 +14 2 -9.499988310087788 -4.607821917003056 -9.452410572081622 5 1 2 0.4236 0 0 0 +15 2 9.385030506351637 -5.025531353163147 9.430068804865417 5 1 3 0.4236 -1 0 -1 +16 1 -5.3381930384891545 -4.817187821023332 -9.98130637447481 6 1 1 -0.8472 0 0 0 +17 2 -4.814226078866727 -5.143876565241305 -9.194731656774504 6 1 2 0.4236 0 0 0 +18 2 -4.8475808826441185 -5.038935613735363 9.176038031249314 6 1 3 0.4236 0 0 -1 +19 1 -0.17437585816420464 -5.00267209015634 -9.656881659301497 7 1 1 -0.8472 0 0 0 +20 2 0.5142734508723548 -5.661488493390246 -9.959684850984493 7 1 2 0.4236 0 0 0 +21 2 -0.3398975927081498 -4.335839416453415 9.61656651028599 7 1 3 0.4236 0 0 -1 +22 1 5.027007160081784 -5.376778433628809 -9.926156239555816 8 1 1 -0.8472 0 0 0 +23 2 5.040872603784614 -4.651165711374701 -9.238216835484566 8 1 2 0.4236 0 0 0 +24 2 4.932120236133603 -4.97205585499649 9.164373075040384 8 1 3 0.4236 0 0 -1 +25 1 -9.774983021942727 -0.11627625671956153 9.710187185567547 9 1 1 -0.8472 0 0 -1 +26 2 -9.547719336441409 -0.18624762678535645 -9.31851372479864 9 1 2 0.4236 0 0 0 +27 2 9.322702358384136 0.30252388350491777 9.608326539231093 9 1 3 0.4236 -1 0 -1 +28 1 -4.839301125374413 -0.3224292196811998 9.864502598955395 10 1 1 -0.8472 0 0 -1 +29 2 -4.437095111731628 0.2761002399087885 -9.442706303026958 10 1 2 0.4236 0 0 0 +30 2 -5.723603762893959 0.04632897977241136 9.578203704071562 10 1 3 0.4236 0 0 -1 +31 1 0.3575211513985558 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-6.675086455671429 6.6854349122002805 7.540017022891628 125 2 3 -0.35 0 0 0 +376 3 -2.5 7.5 7.5 126 2 1 0.7 0 0 0 +377 4 -2.8359455597090397 6.421926623286971 7.76551530150699 126 2 2 -0.35 0 0 0 +378 4 -2.1640544402909603 8.578073376713029 7.23448469849301 126 2 3 -0.35 0 0 0 +379 3 2.5 7.5 7.5 127 2 1 0.7 0 0 0 +380 4 1.4186788873677927 7.288670506833647 7.862883585594468 127 2 2 -0.35 0 0 0 +381 4 3.5813211126322075 7.711329493166353 7.137116414405532 127 2 3 -0.35 0 0 0 +382 3 7.5 7.5 7.5 128 2 1 0.7 0 0 0 +383 4 6.9664096100856385 6.501410755376355 7.247609793547735 128 2 2 -0.35 0 0 0 +384 4 8.03359038991436 8.498589244623645 7.752390206452265 128 2 3 -0.35 0 0 0 + diff --git a/examples/template/h2o.mol b/examples/template/h2o.mol new file mode 100644 index 0000000000..1b845d7c8b --- /dev/null +++ b/examples/template/h2o.mol @@ -0,0 +1,62 @@ +# Water molecule. SPC/E model. + +3 atoms +2 bonds +1 angles + +Coords + +1 1.12456 0.09298 1.27452 +2 1.53683 0.75606 1.89928 +3 0.49482 0.56390 0.65678 + +Types + +1 1 +2 2 +3 2 + +Charges + +1 -0.8472 +2 0.4236 +3 0.4236 + +Bonds + +1 1 1 2 +2 1 1 3 + +Angles + +1 1 2 1 3 + +Shake Flags + +1 1 +2 1 +3 1 + +Shake Atoms + +1 1 2 3 +2 1 2 3 +3 1 2 3 + +Shake Bond Types + +1 1 1 1 +2 1 1 1 +3 1 1 1 + +Special Bond Counts + +1 2 0 0 +2 1 1 0 +3 1 1 0 + +Special Bonds + +1 2 3 +2 1 3 +3 1 2 diff --git a/examples/template/in.hybrid b/examples/template/in.hybrid new file mode 100644 index 0000000000..73212b516c --- /dev/null +++ b/examples/template/in.hybrid @@ -0,0 +1,29 @@ +# demo using atom style hybrid template charge to simulate a h2o/co2 mixture + +units real +molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 +atom_style hybrid template twomols charge +boundary p p p +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic tail yes +kspace_style pppm 0.0001 +pair_style lj/cut/coul/long 12 +bond_style harmonic +angle_style harmonic + +read_data h2o-co2.data + +group h2o type 1 2 +group co2 type 3 4 +neighbor 1.0 bin +neigh_modify every 1 delay 1 check yes +timestep 1.0 + +velocity all create 300.0 34672 +thermo 100 + +fix 1 all nve +fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols +#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu + +run 2500 diff --git a/examples/template/in.mol-data-mix b/examples/template/in.mol-data-mix new file mode 100644 index 0000000000..f007183eec --- /dev/null +++ b/examples/template/in.mol-data-mix @@ -0,0 +1,21 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data molecular-mix.data + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/in.molecular-mix b/examples/template/in.molecular-mix new file mode 100644 index 0000000000..9b592f23d4 --- /dev/null +++ b/examples/template/in.molecular-mix @@ -0,0 +1,41 @@ +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 & + extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 + +create_atoms 0 box mol cychex 734594 +create_atoms 2 random 800 495437 box + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +write_data molecular-mix.data diff --git a/examples/template/in.template-mix b/examples/template/in.template-mix new file mode 100644 index 0000000000..9f012c972c --- /dev/null +++ b/examples/template/in.template-mix @@ -0,0 +1,41 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 + +create_atoms 0 box mol cychex 734594 +create_atoms 2 random 800 495437 box + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +write_data template-mix.data diff --git a/examples/template/in.tmpl-data-mix b/examples/template/in.tmpl-data-mix new file mode 100644 index 0000000000..01714e3ed2 --- /dev/null +++ b/examples/template/in.tmpl-data-mix @@ -0,0 +1,21 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data template-mix.data + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/log.22Oct20.hybrid.g++.1 b/examples/template/log.22Oct20.hybrid.g++.1 new file mode 100644 index 0000000000..1373727093 --- /dev/null +++ b/examples/template/log.22Oct20.hybrid.g++.1 @@ -0,0 +1,158 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo using atom style hybrid template charge to simulate a h2o/co2 mixture + +units real +molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 4 + 2 bonds with max type 2 + 1 angles with max type 2 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +atom_style hybrid template twomols charge +boundary p p p +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic tail yes +kspace_style pppm 0.0001 +pair_style lj/cut/coul/long 12 +bond_style harmonic +angle_style harmonic + +read_data h2o-co2.data +Reading data file ... + orthogonal box = (-10.000000 -10.000000 -10.000000) to (10.000000 10.000000 10.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + 256 template bonds + 128 template angles + read_data CPU = 0.003 seconds + +group h2o type 1 2 +192 atoms in group h2o +group co2 type 3 4 +192 atoms in group co2 +neighbor 1.0 bin +neigh_modify every 1 delay 1 check yes +timestep 1.0 + +velocity all create 300.0 34672 +thermo 100 + +fix 1 all nve +fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols +WARNING: Molecule template for fix shake has multiple molecules (src/RIGID/fix_shake.cpp:174) + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 64 = # of frozen angles + find clusters CPU = 0.000 seconds +#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu + +run 2500 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.21452218 + grid = 8 8 8 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0237525 + estimated relative force accuracy = 7.1529949e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2197 512 +Neighbor list info ... + update every 1 steps, delay 1 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15 + ghost atom cutoff = 15 + binsize = 7.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 1 1.99995 1.29379e-05 192 + 1 328.411 6.25278e-13 64 +Per MPI rank memory allocation (min/avg/max) = 5.625 | 5.625 | 5.625 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 360.18809 -173.24472 3.5527137e-13 169.25036 2429.6019 + 100 363.1919 -274.40147 44.351072 115.30094 -883.3694 + 200 427.79493 -329.78833 38.354106 115.34674 1523.3792 + 300 465.88637 -350.56147 22.604289 115.04411 385.4719 + 400 436.9596 -357.24661 57.161471 115.41032 2307.0158 +SHAKE stats (type/ave/delta/count) on step 500 + 1 2.00000 4.02911e-07 192 + 1 328.410 5.78944e-05 64 + 500 480.93508 -378.08914 36.26854 115.49018 2822.245 + 600 457.38119 -381.9922 62.73272 115.65441 -387.65281 + 700 488.20843 -393.89334 45.144546 115.47805 3086.293 + 800 463.52123 -384.28537 59.827245 116.2942 3310.9672 + 900 500.42748 -424.29715 64.614956 116.16348 -612.56056 +SHAKE stats (type/ave/delta/count) on step 1000 + 1 2.00000 8.23271e-07 192 + 1 328.410 5.98754e-05 64 + 1000 522.46734 -424.93564 44.24152 116.1088 3948.9908 + 1100 470.79532 -398.30875 66.721422 116.08177 2480.4521 + 1200 515.87076 -433.25982 58.802584 116.07313 1913.2295 + 1300 517.25521 -425.5203 49.308433 115.63494 3343.755 + 1400 515.28471 -427.75141 53.078285 115.29997 2755.9048 +SHAKE stats (type/ave/delta/count) on step 1500 + 1 2.00000 8.95165e-07 192 + 1 328.410 7.19288e-05 64 + 1500 514.22181 -421.99736 48.624007 115.58906 2400.1515 + 1600 533.9392 -430.89564 38.263047 115.07866 4331.2167 + 1700 529.29154 -424.02106 35.673551 114.94439 2973.3181 + 1800 535.52166 -438.41572 43.952454 114.75272 1799.8588 + 1900 519.40791 -413.30717 34.399008 114.9856 4270.415 +SHAKE stats (type/ave/delta/count) on step 2000 + 1 2.00000 8.04353e-07 192 + 1 328.410 7.97925e-05 64 + 2000 553.26572 -446.67936 35.423618 114.83268 1729.4708 + 2100 546.58793 -448.39367 43.475288 114.82028 1266.9778 + 2200 536.17021 -442.03485 46.968579 114.76641 2419.0965 + 2300 556.29724 -457.19766 43.217115 114.99049 1122.5796 + 2400 529.02178 -437.66639 49.530498 114.89949 1714.4747 +SHAKE stats (type/ave/delta/count) on step 2500 + 1 2.00000 6.70601e-07 192 + 1 328.410 6.39002e-05 64 + 2500 500.56024 -423.00108 62.368402 115.33925 3750.7564 +Loop time of 6.4485 on 1 procs for 2500 steps with 384 atoms + +Performance: 33.496 ns/day, 0.717 hours/ns, 387.687 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9332 | 4.9332 | 4.9332 | 0.0 | 76.50 +Bond | 0.013685 | 0.013685 | 0.013685 | 0.0 | 0.21 +Kspace | 0.33226 | 0.33226 | 0.33226 | 0.0 | 5.15 +Neigh | 1.0663 | 1.0663 | 1.0663 | 0.0 | 16.54 +Comm | 0.062471 | 0.062471 | 0.062471 | 0.0 | 0.97 +Output | 0.00048861 | 0.00048861 | 0.00048861 | 0.0 | 0.01 +Modify | 0.030447 | 0.030447 | 0.030447 | 0.0 | 0.47 +Other | | 0.009605 | | | 0.15 + +Nlocal: 384.000 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5594.00 ave 5594 max 5594 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 129739.0 ave 129739 max 129739 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 129739 +Ave neighs/atom = 337.86198 +Ave special neighs/atom = 2.0000000 +Neighbor list builds = 320 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/examples/template/log.22Oct20.hybrid.g++.4 b/examples/template/log.22Oct20.hybrid.g++.4 new file mode 100644 index 0000000000..07cd7b04d1 --- /dev/null +++ b/examples/template/log.22Oct20.hybrid.g++.4 @@ -0,0 +1,158 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo using atom style hybrid template charge to simulate a h2o/co2 mixture + +units real +molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 4 + 2 bonds with max type 2 + 1 angles with max type 2 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +atom_style hybrid template twomols charge +boundary p p p +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic tail yes +kspace_style pppm 0.0001 +pair_style lj/cut/coul/long 12 +bond_style harmonic +angle_style harmonic + +read_data h2o-co2.data +Reading data file ... + orthogonal box = (-10.000000 -10.000000 -10.000000) to (10.000000 10.000000 10.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + 256 template bonds + 128 template angles + read_data CPU = 0.002 seconds + +group h2o type 1 2 +192 atoms in group h2o +group co2 type 3 4 +192 atoms in group co2 +neighbor 1.0 bin +neigh_modify every 1 delay 1 check yes +timestep 1.0 + +velocity all create 300.0 34672 +thermo 100 + +fix 1 all nve +fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols +WARNING: Molecule template for fix shake has multiple molecules (src/RIGID/fix_shake.cpp:174) + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 64 = # of frozen angles + find clusters CPU = 0.000 seconds +#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu + +run 2500 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.21452218 + grid = 8 8 8 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0237525 + estimated relative force accuracy = 7.1529949e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 1053 128 +Neighbor list info ... + update every 1 steps, delay 1 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15 + ghost atom cutoff = 15 + binsize = 7.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 1 1.99995 1.29379e-05 192 + 1 328.411 6.25278e-13 64 +Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 360.18809 -173.24472 3.5527137e-13 169.25036 2429.6019 + 100 363.1919 -274.40147 44.351072 115.30094 -883.3694 + 200 427.79493 -329.78833 38.354106 115.34674 1523.3792 + 300 465.88637 -350.56147 22.60429 115.0441 385.47189 + 400 436.9596 -357.24661 57.161471 115.41032 2307.0158 +SHAKE stats (type/ave/delta/count) on step 500 + 1 2.00000 4.02911e-07 192 + 1 328.410 5.78945e-05 64 + 500 480.93505 -378.08914 36.268541 115.49016 2822.245 + 600 457.38144 -381.99241 62.732739 115.65446 -387.65505 + 700 488.20801 -393.89265 45.144482 115.47829 3086.2987 + 800 463.5234 -384.28682 59.826927 116.2945 3310.9691 + 900 500.48024 -424.35693 64.621298 116.16022 -612.4406 +SHAKE stats (type/ave/delta/count) on step 1000 + 1 2.00000 8.21157e-07 192 + 1 328.410 5.79572e-05 64 + 1000 522.3905 -424.85292 44.232122 116.10905 3948.1535 + 1100 466.7856 -395.03916 67.204265 116.02145 2555.2069 + 1200 505.58079 -424.30563 59.681049 116.12127 1919.2701 + 1300 510.78441 -418.28838 48.398524 115.804 3476.7443 + 1400 494.39282 -407.60176 52.9665 115.47219 2343.5129 +SHAKE stats (type/ave/delta/count) on step 1500 + 1 2.00000 7.21617e-07 192 + 1 328.410 8.01168e-05 64 + 1500 533.48096 -444.9571 53.263393 115.58182 1055.8053 + 1600 548.84084 -449.81134 43.134527 115.20409 3084.0678 + 1700 522.65205 -419.10648 37.279839 115.1519 1813.2589 + 1800 497.72839 -403.88156 45.774501 115.17212 1822.8113 + 1900 535.04509 -434.52042 40.685094 114.9275 4216.4353 +SHAKE stats (type/ave/delta/count) on step 2000 + 1 2.00000 1.03652e-06 192 + 1 328.410 5.49305e-05 64 + 2000 540.42903 -436.41996 37.284032 114.74637 1422.0078 + 2100 534.80707 -439.51681 46.068646 115.08833 1460.2864 + 2200 507.8413 -419.62464 51.912776 115.18345 3790.8003 + 2300 553.37305 -456.23124 45.592723 115.55197 515.72888 + 2400 538.60716 -447.65657 51.130476 115.62382 2087.6217 +SHAKE stats (type/ave/delta/count) on step 2500 + 1 2.00000 6.38759e-07 192 + 1 328.410 5.54712e-05 64 + 2500 507.38323 -436.58125 69.949293 115.8278 3313.9095 +Loop time of 2.62759 on 4 procs for 2500 steps with 384 atoms + +Performance: 82.205 ns/day, 0.292 hours/ns, 951.443 timesteps/s +93.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1769 | 1.3595 | 1.5961 | 13.1 | 51.74 +Bond | 0.0040634 | 0.0042451 | 0.0044163 | 0.2 | 0.16 +Kspace | 0.37643 | 0.62177 | 0.8124 | 20.0 | 23.66 +Neigh | 0.35517 | 0.35603 | 0.35688 | 0.1 | 13.55 +Comm | 0.15521 | 0.16781 | 0.18101 | 2.8 | 6.39 +Output | 0.00039921 | 0.00083364 | 0.0018058 | 0.0 | 0.03 +Modify | 0.081231 | 0.095032 | 0.10957 | 3.5 | 3.62 +Other | | 0.02238 | | | 0.85 + +Nlocal: 96.0000 ave 105 max 84 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 3764.00 ave 3776 max 3755 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 32527.2 ave 34260 max 29030 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 130109 +Ave neighs/atom = 338.82552 +Ave special neighs/atom = 2.0000000 +Neighbor list builds = 321 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.1 b/examples/template/log.22Oct20.mol-data-mix.g++.1 new file mode 100644 index 0000000000..f9546b2c36 --- /dev/null +++ b/examples/template/log.22Oct20.mol-data-mix.g++.1 @@ -0,0 +1,122 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data molecular-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + scanning dihedrals ... + 2 = max dihedrals/atom + reading bonds ... + 3072 bonds + reading angles ... + 3072 angles + reading dihedrals ... + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.028 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 302.37248 -4957.687 1700.6563 231.95939 10617.134 + 100 305.85975 -4885.1313 1589.9657 234.06312 9178.0262 + 200 296.72843 -4951.5636 1681.209 153.51039 10767.695 + 300 308.16536 -4956.3355 1604.2261 203.72314 9266.9134 + 400 297.43236 -4959.7758 1596.8717 69.083277 10221.765 + 500 304.09059 -5004.7041 1531.3818 35.492587 9778.2126 + 600 301.19423 -4974.2139 1694.3778 195.55858 9597.0895 + 700 297.83153 -4993.867 1671.6871 114.41347 10360.771 + 800 301.50873 -5038.4606 1671.0584 111.62133 8730.9918 + 900 298.13466 -5056.328 1719.8923 103.65538 10561.792 + 1000 297.16177 -4951.3098 1655.784 133.33949 8784.2239 + 1100 303.33432 -4972.3579 1696.3014 224.03195 10764.88 + 1200 307.51509 -4909.5175 1773.9263 412.73795 9220.984 + 1300 305.02405 -4974.013 1714.5967 260.16943 10357.602 + 1400 293.6948 -4998.3679 1683.6803 74.173172 9499.7569 + 1500 300.79313 -4978.7126 1719.2548 211.30869 9602.7975 + 1600 302.62922 -4924.5134 1709.726 277.16506 10649.017 + 1700 301.27221 -4935.4932 1744.1182 284.9194 9169.4275 + 1800 296.72398 -5019.7387 1712.9372 117.0122 10540.894 + 1900 301.63962 -4971.0508 1757.1132 266.59621 8983.2539 + 2000 304.05902 -5013.5663 1752.1581 247.04237 10422.56 +Loop time of 15.6283 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.057 ns/day, 2.171 hours/ns, 127.973 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.126 | 14.126 | 14.126 | 0.0 | 90.39 +Bond | 0.60335 | 0.60335 | 0.60335 | 0.0 | 3.86 +Neigh | 0.69884 | 0.69884 | 0.69884 | 0.0 | 4.47 +Comm | 0.083166 | 0.083166 | 0.083166 | 0.0 | 0.53 +Output | 0.00054701 | 0.00054701 | 0.00054701 | 0.0 | 0.00 +Modify | 0.079684 | 0.079684 | 0.079684 | 0.0 | 0.51 +Other | | 0.03683 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11716.0 ave 11716 max 11716 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 769907.0 ave 769907 max 769907 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 769907 +Ave neighs/atom = 198.83962 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.4 b/examples/template/log.22Oct20.mol-data-mix.g++.4 new file mode 100644 index 0000000000..c803e886fd --- /dev/null +++ b/examples/template/log.22Oct20.mol-data-mix.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data molecular-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + scanning dihedrals ... + 2 = max dihedrals/atom + reading bonds ... + 3072 bonds + reading angles ... + 3072 angles + reading dihedrals ... + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.010 seconds + read_data CPU = 0.041 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.101 | 8.197 | 8.483 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 + 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 + 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 + 400 302 -4951.4895 1664.5419 197.74463 10784.638 + 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 + 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 + 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 + 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 + 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 + 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 + 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 + 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 + 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 + 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 + 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 + 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 + 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 + 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 + 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 + 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 +Loop time of 4.64055 on 4 procs for 2000 steps with 3872 atoms + +Performance: 37.237 ns/day, 0.645 hours/ns, 430.983 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.5991 | 3.7143 | 4.0014 | 8.7 | 80.04 +Bond | 0.14736 | 0.15557 | 0.16949 | 2.1 | 3.35 +Neigh | 0.19097 | 0.191 | 0.19101 | 0.0 | 4.12 +Comm | 0.22193 | 0.52405 | 0.64844 | 24.3 | 11.29 +Output | 0.00034875 | 0.00062747 | 0.001461 | 0.0 | 0.01 +Modify | 0.024692 | 0.026943 | 0.028768 | 1.0 | 0.58 +Other | | 0.02802 | | | 0.60 + +Nlocal: 968.000 ave 979 max 948 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 6321.25 ave 6336 max 6309 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 192540.0 ave 195406 max 187182 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 770161 +Ave neighs/atom = 198.90522 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/template/log.22Oct20.molecular-mix.g++.1 b/examples/template/log.22Oct20.molecular-mix.g++.1 new file mode 100644 index 0000000000..61260f38c9 --- /dev/null +++ b/examples/template/log.22Oct20.molecular-mix.g++.1 @@ -0,0 +1,174 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.003 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.28 | 12.28 | 12.28 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8175 457.61209 -5734.2054 4365.373 +Loop time of 3.46057 on 1 procs for 190 steps with 3872 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17187196146 -5734.20542785978 + Force two-norm initial, final = 1.1080994e+15 72.746805 + Force max component initial, final = 4.6607099e+14 17.394645 + Final line search alpha, max atom move = 0.0041634525 0.072421779 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0573 | 3.0573 | 3.0573 | 0.0 | 88.35 +Bond | 0.10271 | 0.10271 | 0.10271 | 0.0 | 2.97 +Neigh | 0.26654 | 0.26654 | 0.26654 | 0.0 | 7.70 +Comm | 0.013532 | 0.013532 | 0.013532 | 0.0 | 0.39 +Output | 3.3796e-05 | 3.3796e-05 | 3.3796e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02041 | | | 0.59 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122.0 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375.0 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 11.16 | 11.16 | 11.16 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8175 457.61209 -4580.3339 4842.3161 + 100 106.81295 -5670.2783 921.20332 -3516.5907 5959.5039 + 200 119.22024 -5701.0103 1040.0336 -3285.3283 6755.0994 + 300 127.23574 -5706.7587 1023.9882 -3214.6335 6081.4162 + 400 133.7471 -5734.1781 1113.1696 -3077.7387 6569.8751 + 500 138.72092 -5756.3282 1191.5668 -2964.1003 6433.1441 + 600 149.02612 -5731.7291 1205.3124 -2806.8466 6366.853 + 700 153.5469 -5670.5879 925.61956 -2973.2344 7677.5226 + 800 163.38118 -5629.0757 1180.6507 -2563.216 5865.8079 + 900 173.27279 -5639.6903 1160.2138 -2480.131 8168.7364 + 1000 178.05354 -5579.0492 913.19337 -2611.3466 6220.8001 + 1100 188.99752 -5551.4873 1178.9541 -2191.7446 7734.6527 + 1200 196.9019 -5511.951 1121.4617 -2118.4942 7602.4591 + 1300 202.98293 -5433.6794 1194.3592 -1897.1579 7067.1876 + 1400 212.86876 -5411.3798 1276.3809 -1678.7668 8867.2713 + 1500 221.26247 -5359.7405 1390.3889 -1416.2668 6939.8559 + 1600 228.1783 -5288.5782 1375.3053 -1280.3883 9387.8277 + 1700 234.74001 -5255.1136 1192.2292 -1354.2862 7400.1124 + 1800 244.1285 -5282.2876 1386.5554 -1078.8029 9473.6491 + 1900 253.62148 -5158.5569 1242.3041 -989.78669 8596.2722 + 2000 260.24011 -5157.2005 1477.2039 -677.16002 9136.1769 + 2100 263.80129 -5096.4397 1403.9977 -648.51387 9640.0807 + 2200 278.10721 -5098.89 1545.7716 -344.11827 8509.7183 + 2300 278.05084 -5053.818 1495.944 -349.52438 10299.97 + 2400 287.92949 -5011.3524 1527.0261 -161.98978 8854.8877 + 2500 302.37248 -4957.687 1700.6563 231.95939 10617.134 +Loop time of 18.6761 on 1 procs for 2500 steps with 3872 atoms + +Performance: 11.566 ns/day, 2.075 hours/ns, 133.861 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.06 | 17.06 | 17.06 | 0.0 | 91.35 +Bond | 0.73068 | 0.73068 | 0.73068 | 0.0 | 3.91 +Neigh | 0.63671 | 0.63671 | 0.63671 | 0.0 | 3.41 +Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.55 +Output | 0.00064976 | 0.00064976 | 0.00064976 | 0.0 | 0.00 +Modify | 0.098028 | 0.098028 | 0.098028 | 0.0 | 0.52 +Other | | 0.04742 | | | 0.25 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11793.0 ave 11793 max 11793 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770411.0 ave 770411 max 770411 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770411 +Ave neighs/atom = 198.96978 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 33 +Dangerous builds = 0 +write_data molecular-mix.data +System init for write_data ... +Total wall time: 0:00:22 diff --git a/examples/template/log.22Oct20.molecular-mix.g++.4 b/examples/template/log.22Oct20.molecular-mix.g++.4 new file mode 100644 index 0000000000..429ba54280 --- /dev/null +++ b/examples/template/log.22Oct20.molecular-mix.g++.4 @@ -0,0 +1,175 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.011 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.623 | 9.719 | 10.01 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.14639 -5653.8774 4952.4081 +Loop time of 1.10481 on 4 procs for 204 steps with 3872 atoms + +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822692028 -5653.87742448419 + Force two-norm initial, final = 8.7430661e+18 74.636845 + Force max component initial, final = 4.1468626e+18 8.6800755 + Final line search alpha, max atom move = 0.0032186736 0.02793833 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.89902 | 0.90561 | 0.90821 | 0.4 | 81.97 +Bond | 0.029749 | 0.030411 | 0.031345 | 0.4 | 2.75 +Neigh | 0.088655 | 0.088662 | 0.088666 | 0.0 | 8.03 +Comm | 0.063187 | 0.068096 | 0.070678 | 1.1 | 6.16 +Output | 4.8304e-05 | 0.00011426 | 0.00031124 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01191 | | | 1.08 + +Nlocal: 968.000 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630.00 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550.0 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 8.498 | 8.785 | 8.881 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.14639 -4500.0059 5429.3513 + 100 107.18608 -5623.5468 925.13786 -3461.6193 5640.5924 + 200 119.37927 -5671.054 1050.9079 -3242.6626 7494.8637 + 300 127.21276 -5646.2809 1053.2662 -3125.143 5661.4525 + 400 133.89893 -5674.1417 1139.7 -2989.42 7206.4877 + 500 138.74889 -5679.3757 1234.644 -2843.7477 6741.4965 + 600 150.20403 -5665.0258 1211.9245 -2719.9398 6299.2406 + 700 156.0507 -5681.5445 978.62091 -2902.2989 8429.7188 + 800 160.67293 -5579.9146 1214.6749 -2511.2805 5217.5425 + 900 172.06808 -5627.6903 1118.4786 -2523.767 8995.6018 + 1000 179.82813 -5508.1617 925.22393 -2507.9521 5760.9688 + 1100 190.36338 -5536.6687 1176.6794 -2163.4405 8079.5754 + 1200 195.57864 -5508.64 1163.8098 -2088.1038 7738.58 + 1300 204.05249 -5401.8527 1219.9794 -1827.3697 6562.2311 + 1400 211.74944 -5365.2571 1326.2667 -1595.6738 9772.2773 + 1500 222.08023 -5265.4213 1418.3572 -1284.5435 6395.1161 + 1600 225.86408 -5316.5874 1288.1407 -1422.2653 10163.26 + 1700 232.35057 -5192.56 1254.0031 -1257.5297 7437.3606 + 1800 238.16652 -5199.008 1457.8824 -992.98993 9783.4089 + 1900 250.86418 -5166.917 1256.4887 -1015.7777 8635.027 + 2000 262.41293 -5088.5573 1494.6069 -566.04218 9100.8833 + 2100 268.55207 -5057.9273 1459.8499 -499.33144 10002.961 + 2200 279.96891 -4963.9376 1526.8577 -206.59825 8943.2443 + 2300 286.55635 -5047.2961 1538.5334 -202.27038 10711.176 + 2400 292.56468 -4910.7083 1625.6283 90.740663 8482.6522 + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 +Loop time of 5.954 on 4 procs for 2500 steps with 3872 atoms + +Performance: 36.278 ns/day, 0.662 hours/ns, 419.886 timesteps/s +95.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4642 | 4.6298 | 4.8946 | 7.5 | 77.76 +Bond | 0.18992 | 0.19849 | 0.20566 | 1.3 | 3.33 +Neigh | 0.18926 | 0.18928 | 0.18929 | 0.0 | 3.18 +Comm | 0.56456 | 0.82727 | 1.0096 | 17.9 | 13.89 +Output | 0.00044023 | 0.00092791 | 0.0020343 | 0.0 | 0.02 +Modify | 0.077974 | 0.080378 | 0.082874 | 0.8 | 1.35 +Other | | 0.02782 | | | 0.47 + +Nlocal: 968.000 ave 989 max 944 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 6381.50 ave 6416 max 6351 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 192557.0 ave 197456 max 188754 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770229 +Ave neighs/atom = 198.92278 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +write_data molecular-mix.data +System init for write_data ... +Total wall time: 0:00:07 diff --git a/examples/template/log.22Oct20.template-mix.g++.1 b/examples/template/log.22Oct20.template-mix.g++.1 new file mode 100644 index 0000000000..3896f8ef81 --- /dev/null +++ b/examples/template/log.22Oct20.template-mix.g++.1 @@ -0,0 +1,175 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.001 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.050 | 8.050 | 8.050 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8175 457.61209 -5734.2054 4365.373 +Loop time of 3.4619 on 1 procs for 190 steps with 3872 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17187196146 -5734.20542785978 + Force two-norm initial, final = 1.1080994e+15 72.746805 + Force max component initial, final = 4.6607099e+14 17.394645 + Final line search alpha, max atom move = 0.0041634525 0.072421779 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0549 | 3.0549 | 3.0549 | 0.0 | 88.24 +Bond | 0.10344 | 0.10344 | 0.10344 | 0.0 | 2.99 +Neigh | 0.2695 | 0.2695 | 0.2695 | 0.0 | 7.78 +Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 0.40 +Output | 3.3707e-05 | 3.3707e-05 | 3.3707e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02027 | | | 0.59 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122.0 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375.0 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 6.925 | 6.925 | 6.925 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8175 457.61209 -4580.3339 4842.3161 + 100 106.81295 -5670.2783 921.20332 -3516.5907 5959.5039 + 200 119.22024 -5701.0103 1040.0336 -3285.3283 6755.0994 + 300 127.23574 -5706.7587 1023.9882 -3214.6335 6081.4162 + 400 133.7471 -5734.1781 1113.1696 -3077.7387 6569.8751 + 500 138.72092 -5756.3282 1191.5668 -2964.1003 6433.1441 + 600 149.02612 -5731.7291 1205.3124 -2806.8466 6366.853 + 700 153.5469 -5670.5879 925.61956 -2973.2344 7677.5226 + 800 163.38118 -5629.0757 1180.6507 -2563.216 5865.8079 + 900 173.27279 -5639.6903 1160.2138 -2480.131 8168.7364 + 1000 178.05354 -5579.0492 913.19337 -2611.3466 6220.8001 + 1100 188.99752 -5551.4873 1178.9541 -2191.7446 7734.6527 + 1200 196.9019 -5511.951 1121.4617 -2118.4942 7602.4591 + 1300 202.98293 -5433.6794 1194.3592 -1897.1579 7067.1876 + 1400 212.86876 -5411.3798 1276.3809 -1678.7668 8867.2713 + 1500 221.26247 -5359.7405 1390.3889 -1416.2668 6939.8559 + 1600 228.1783 -5288.5782 1375.3053 -1280.3883 9387.8277 + 1700 234.74001 -5255.1136 1192.2292 -1354.2862 7400.1124 + 1800 244.1285 -5282.2876 1386.5554 -1078.8029 9473.6491 + 1900 253.62148 -5158.5569 1242.3041 -989.78669 8596.2722 + 2000 260.24011 -5157.2005 1477.2039 -677.16002 9136.1769 + 2100 263.80129 -5096.4397 1403.9977 -648.51387 9640.0807 + 2200 278.10721 -5098.89 1545.7716 -344.11827 8509.7183 + 2300 278.05084 -5053.818 1495.944 -349.52438 10299.97 + 2400 287.92949 -5011.3524 1527.0261 -161.98978 8854.8877 + 2500 302.37248 -4957.687 1700.6563 231.95939 10617.134 +Loop time of 18.7845 on 1 procs for 2500 steps with 3872 atoms + +Performance: 11.499 ns/day, 2.087 hours/ns, 133.089 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.14 | 17.14 | 17.14 | 0.0 | 91.25 +Bond | 0.74217 | 0.74217 | 0.74217 | 0.0 | 3.95 +Neigh | 0.65005 | 0.65005 | 0.65005 | 0.0 | 3.46 +Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.55 +Output | 0.0006739 | 0.0006739 | 0.0006739 | 0.0 | 0.00 +Modify | 0.099647 | 0.099647 | 0.099647 | 0.0 | 0.53 +Other | | 0.04816 | | | 0.26 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11793.0 ave 11793 max 11793 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770411.0 ave 770411 max 770411 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770411 +Ave neighs/atom = 198.96978 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 33 +Dangerous builds = 0 +write_data template-mix.data +System init for write_data ... +Total wall time: 0:00:22 diff --git a/examples/template/log.22Oct20.template-mix.g++.4 b/examples/template/log.22Oct20.template-mix.g++.4 new file mode 100644 index 0000000000..d029a3937e --- /dev/null +++ b/examples/template/log.22Oct20.template-mix.g++.4 @@ -0,0 +1,176 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.001 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.345 | 5.441 | 5.728 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.14639 -5653.8774 4952.4081 +Loop time of 1.08919 on 4 procs for 204 steps with 3872 atoms + +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822692028 -5653.87742448419 + Force two-norm initial, final = 8.7430661e+18 74.636845 + Force max component initial, final = 4.1468626e+18 8.6800755 + Final line search alpha, max atom move = 0.0032186736 0.02793833 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8748 | 0.88765 | 0.9004 | 1.2 | 81.50 +Bond | 0.029354 | 0.029865 | 0.030434 | 0.2 | 2.74 +Neigh | 0.07699 | 0.077483 | 0.077966 | 0.2 | 7.11 +Comm | 0.072926 | 0.084481 | 0.097433 | 3.8 | 7.76 +Output | 4.7316e-05 | 0.00010999 | 0.00029778 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.009602 | | | 0.88 + +Nlocal: 968.000 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630.00 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550.0 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 4.220 | 4.507 | 4.603 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.14639 -4500.0059 5429.3513 + 100 107.18608 -5623.5468 925.13786 -3461.6193 5640.5924 + 200 119.37927 -5671.054 1050.9079 -3242.6626 7494.8637 + 300 127.21276 -5646.2809 1053.2662 -3125.143 5661.4525 + 400 133.89893 -5674.1417 1139.7 -2989.42 7206.4877 + 500 138.74889 -5679.3757 1234.644 -2843.7477 6741.4965 + 600 150.20403 -5665.0258 1211.9245 -2719.9398 6299.2406 + 700 156.0507 -5681.5445 978.62091 -2902.2989 8429.7188 + 800 160.67293 -5579.9146 1214.6749 -2511.2805 5217.5425 + 900 172.06808 -5627.6903 1118.4786 -2523.767 8995.6018 + 1000 179.82813 -5508.1617 925.22393 -2507.9521 5760.9688 + 1100 190.36338 -5536.6687 1176.6794 -2163.4405 8079.5754 + 1200 195.57864 -5508.64 1163.8098 -2088.1038 7738.58 + 1300 204.05249 -5401.8527 1219.9794 -1827.3697 6562.2311 + 1400 211.74944 -5365.2571 1326.2667 -1595.6738 9772.2773 + 1500 222.08023 -5265.4213 1418.3572 -1284.5435 6395.1161 + 1600 225.86408 -5316.5874 1288.1407 -1422.2653 10163.26 + 1700 232.35057 -5192.56 1254.0031 -1257.5297 7437.3606 + 1800 238.16652 -5199.008 1457.8824 -992.98993 9783.4089 + 1900 250.86418 -5166.917 1256.4887 -1015.7777 8635.027 + 2000 262.41293 -5088.5573 1494.6069 -566.04218 9100.8833 + 2100 268.55207 -5057.9273 1459.8499 -499.33144 10002.961 + 2200 279.96891 -4963.9376 1526.8577 -206.59825 8943.2443 + 2300 286.55635 -5047.2961 1538.5334 -202.27038 10711.176 + 2400 292.56468 -4910.7083 1625.6283 90.740663 8482.6522 + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 +Loop time of 5.70106 on 4 procs for 2500 steps with 3872 atoms + +Performance: 37.888 ns/day, 0.633 hours/ns, 438.515 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4476 | 4.5874 | 4.9593 | 10.1 | 80.47 +Bond | 0.18485 | 0.19038 | 0.19543 | 0.9 | 3.34 +Neigh | 0.18057 | 0.18059 | 0.18062 | 0.0 | 3.17 +Comm | 0.30256 | 0.67081 | 0.81456 | 26.1 | 11.77 +Output | 0.00042399 | 0.00053327 | 0.00085633 | 0.0 | 0.01 +Modify | 0.035251 | 0.043755 | 0.052209 | 4.0 | 0.77 +Other | | 0.02758 | | | 0.48 + +Nlocal: 968.000 ave 989 max 944 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 6381.50 ave 6416 max 6351 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 192557.0 ave 197456 max 188754 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770229 +Ave neighs/atom = 198.92278 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +write_data template-mix.data +System init for write_data ... +Total wall time: 0:00:06 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.1 b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 new file mode 100644 index 0000000000..5c096ad200 --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 @@ -0,0 +1,105 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data template-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_data CPU = 0.016 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 302.37248 -4957.687 1700.6563 231.95939 10617.134 + 100 305.85975 -4885.1313 1589.9657 234.06312 9178.0262 + 200 296.72843 -4951.5636 1681.209 153.51039 10767.695 + 300 308.16536 -4956.3355 1604.2261 203.72314 9266.9134 + 400 297.43236 -4959.7758 1596.8717 69.083277 10221.765 + 500 304.09059 -5004.7041 1531.3818 35.492587 9778.2126 + 600 301.19423 -4974.2139 1694.3778 195.55858 9597.0895 + 700 297.83153 -4993.867 1671.6871 114.41347 10360.771 + 800 301.50873 -5038.4606 1671.0584 111.62133 8730.9918 + 900 298.13466 -5056.328 1719.8923 103.65538 10561.792 + 1000 297.16177 -4951.3098 1655.784 133.33949 8784.2239 + 1100 303.33432 -4972.3579 1696.3014 224.03195 10764.88 + 1200 307.51509 -4909.5175 1773.9263 412.73795 9220.984 + 1300 305.02405 -4974.013 1714.5967 260.16943 10357.602 + 1400 293.6948 -4998.3679 1683.6803 74.173172 9499.7569 + 1500 300.79313 -4978.7126 1719.2548 211.30869 9602.7975 + 1600 302.62922 -4924.5134 1709.726 277.16506 10649.017 + 1700 301.27221 -4935.4932 1744.1182 284.9194 9169.4275 + 1800 296.72398 -5019.7387 1712.9372 117.0122 10540.894 + 1900 301.63962 -4971.0508 1757.1132 266.59621 8983.2539 + 2000 304.05902 -5013.5663 1752.1581 247.04237 10422.56 +Loop time of 15.3127 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.285 ns/day, 2.127 hours/ns, 130.610 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.831 | 13.831 | 13.831 | 0.0 | 90.32 +Bond | 0.58974 | 0.58974 | 0.58974 | 0.0 | 3.85 +Neigh | 0.69463 | 0.69463 | 0.69463 | 0.0 | 4.54 +Comm | 0.082146 | 0.082146 | 0.082146 | 0.0 | 0.54 +Output | 0.00053225 | 0.00053225 | 0.00053225 | 0.0 | 0.00 +Modify | 0.077863 | 0.077863 | 0.077863 | 0.0 | 0.51 +Other | | 0.03663 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11716.0 ave 11716 max 11716 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 769907.0 ave 769907 max 769907 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 769907 +Ave neighs/atom = 198.83962 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.4 b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 new file mode 100644 index 0000000000..aa0b851441 --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 @@ -0,0 +1,105 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data template-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_data CPU = 0.016 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 + 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 + 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 + 400 302 -4951.4895 1664.5419 197.74463 10784.638 + 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 + 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 + 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 + 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 + 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 + 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 + 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 + 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 + 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 + 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 + 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 + 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 + 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 + 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 + 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 + 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 +Loop time of 4.72996 on 4 procs for 2000 steps with 3872 atoms + +Performance: 36.533 ns/day, 0.657 hours/ns, 422.837 timesteps/s +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6012 | 3.7424 | 4.0388 | 9.0 | 79.12 +Bond | 0.14459 | 0.15175 | 0.15709 | 1.3 | 3.21 +Neigh | 0.19337 | 0.19339 | 0.19341 | 0.0 | 4.09 +Comm | 0.29583 | 0.58602 | 0.72455 | 22.6 | 12.39 +Output | 0.00034471 | 0.00061632 | 0.0014299 | 0.0 | 0.01 +Modify | 0.02601 | 0.038184 | 0.05025 | 6.1 | 0.81 +Other | | 0.01759 | | | 0.37 + +Nlocal: 968.000 ave 979 max 948 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 6321.25 ave 6336 max 6309 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 192540.0 ave 195406 max 187182 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 770161 +Ave neighs/atom = 198.90522 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/template/molecular-mix.data b/examples/template/molecular-mix.data new file mode 100644 index 0000000000..a921b8eae6 --- /dev/null +++ b/examples/template/molecular-mix.data @@ -0,0 +1,17011 @@ +LAMMPS data file via write_data, version 22 Oct 2020, timestep = 2500 + +3872 atoms +2 atom types +3072 bonds +1 bond types +3072 angles +1 angle types +3072 dihedrals +1 dihedral types + +-24.0 24.0 xlo xhi +-24.0 24.0 ylo yhi +-24.0 24.0 zlo zhi + +Masses + +1 14.027 +2 16.043 + +Pair Coeffs # lj/cut + +1 0.118 3.905 +2 0.294 3.73 + +Bond Coeffs # harmonic + +1 260 1.526 + +Angle Coeffs # harmonic + +1 63 112.4 + +Dihedral Coeffs # harmonic + +1 2 1 3 + +Atoms # molecular + +55 10 1 -18.98400695457157 -18.638969144711503 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-0.0038426157974456665 +3830 -0.0031920568913812045 -0.000899546590664983 0.007942039251873844 +3287 0.0003665211576948341 -0.0036789213187896908 -0.0029854282413635347 +2733 -0.0023150716006890425 0.0036484457708744833 -0.003142577983851135 +2734 0.0029816912248635937 0.0007548014516320229 0.0026068700318750498 +3068 -0.003355766763920285 -0.005153224444901267 0.0017412531119114587 +3028 0.004064261639130729 0.0014583945047119751 -0.0057308942151598815 +337 -0.0017345437255377697 0.0013824674686952934 0.005227902826726417 +338 0.0008304172718340492 -0.0017344061882237389 -0.0043705575140829 +3106 0.0011376631875171085 0.00224569888008572 -0.004333431237470058 +339 0.0021363677583418166 -0.009556693452254345 0.0030008151421931175 +3027 -0.0004725422270542342 0.006683417128151623 -0.00993641047117443 +379 -3.076785494550645e-05 0.00039510885264367693 0.0031844172199763958 +380 0.0027718519979600463 0.001922519750889454 0.003499259052257291 +381 -0.0054828608432371155 0.0010738076200337457 0.0038001275914155545 +3200 -0.0005354527208414953 0.0070112943150655955 0.0022660189612240477 +3497 -0.0035094298918956542 -0.002360461333930339 0.01298773615358976 +382 -0.0020121424259037 0.0028469886168302 0.0005691401566754819 +383 0.001540697787502016 0.0018462705075484077 0.0014943306312053032 +384 0.002030439317625018 0.0019239296331574317 0.00014591467416620986 +2690 0.0011463619627943458 0.0028944753865224365 0.0001584996948149548 +2691 0.006346871794220234 0.0023718215029774467 0.0019857758095618047 +3025 -0.00010767702369212811 -0.0014408357630804054 -0.007411309039864785 +3026 -0.0009360669337403825 -0.0008714025380147874 -0.0038952105274397807 +3067 0.0018934820266661096 0.0006371026457524955 -0.0015515315469394656 +3072 -0.0017264390741080916 -0.003015339521616778 -0.0022928487275384185 From af483ca34fd6b7e27e08b40419c2435b32bd60ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Oct 2020 23:15:43 -0400 Subject: [PATCH 083/195] small documentation update --- doc/src/atom_style.rst | 3 +++ 1 file changed, 3 insertions(+) diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 4957901676..a250f44b25 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -42,6 +42,7 @@ Examples atom_style hybrid charge body nparticle 2 5 atom_style spin atom_style template myMols + atom_style hybrid template twomols charge atom_style tdpd 2 Description @@ -239,6 +240,8 @@ can save memory for systems comprised of a large number of small molecules, all of a single type (or small number of types). See the paper by Grime and Voth, in :ref:`(Grime) `, for examples of how this can be advantageous for large-scale coarse-grained systems. +The ``examples/template`` directory has a few demo inputs and examples +showing the use of the *template* atom style versus *molecular*. .. note:: From 6af2da76038856de27537057264c83c8166b72f4 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 26 Oct 2020 22:36:03 -0400 Subject: [PATCH 084/195] Correct path for icons and .desktop file --- cmake/Modules/Tools.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index efb3876468..078b4ebcf4 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -50,8 +50,8 @@ if(BUILD_LAMMPS_SHELL) endif() target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::READLINE) install(TARGETS lammps-shell EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR}) - install(DIRECTORY icons DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/) - install(FILES lammps-shell.desktop DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications/) + install(DIRECTORY ${LAMMPS_TOOLS_DIR}/lammps-shell/icons DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/) + install(FILES ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.desktop DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications/) endif() From a3c887accbebcbdaad87ffad9a478798897b1bf3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Oct 2020 00:31:25 -0400 Subject: [PATCH 085/195] update examples and include restart example, too. --- examples/template/in.mol-restart-mix | 11 + examples/template/in.molecular-mix | 3 +- examples/template/in.template-mix | 3 +- examples/template/in.tmpl-restart-mix | 11 + .../template/log.22Oct20.mol-data-mix.g++.1 | 74 +- .../template/log.22Oct20.mol-data-mix.g++.4 | 24 +- .../log.22Oct20.mol-restart-mix.g++.1 | 106 + .../log.22Oct20.mol-restart-mix.g++.4 | 107 + .../template/log.22Oct20.tmpl-data-mix.g++.1 | 68 +- .../template/log.22Oct20.tmpl-data-mix.g++.4 | 22 +- .../log.22Oct20.tmpl-restart-mix.g++.1 | 102 + .../log.22Oct20.tmpl-restart-mix.g++.4 | 101 + examples/template/molecular-mix.data | 33844 ++++++++-------- examples/template/template-mix.data | 15488 +++---- 14 files changed, 25202 insertions(+), 24762 deletions(-) create mode 100644 examples/template/in.mol-restart-mix create mode 100644 examples/template/in.tmpl-restart-mix create mode 100644 examples/template/log.22Oct20.mol-restart-mix.g++.1 create mode 100644 examples/template/log.22Oct20.mol-restart-mix.g++.4 create mode 100644 examples/template/log.22Oct20.tmpl-restart-mix.g++.1 create mode 100644 examples/template/log.22Oct20.tmpl-restart-mix.g++.4 diff --git a/examples/template/in.mol-restart-mix b/examples/template/in.mol-restart-mix new file mode 100644 index 0000000000..f6fe584e0f --- /dev/null +++ b/examples/template/in.mol-restart-mix @@ -0,0 +1,11 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +read_restart molecular-mix.restart + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/in.molecular-mix b/examples/template/in.molecular-mix index 9b592f23d4..3e06b8f790 100644 --- a/examples/template/in.molecular-mix +++ b/examples/template/in.molecular-mix @@ -38,4 +38,5 @@ velocity all create 100.0 6234235 fix 1 all nvt temp 100.0 300.0 1.0 # dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu run 2500 -write_data molecular-mix.data +#write_data molecular-mix.data +#write_restart molecular-mix.restart diff --git a/examples/template/in.template-mix b/examples/template/in.template-mix index 9f012c972c..57a0218f19 100644 --- a/examples/template/in.template-mix +++ b/examples/template/in.template-mix @@ -38,4 +38,5 @@ velocity all create 100.0 6234235 fix 1 all nvt temp 100.0 300.0 1.0 # dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu run 2500 -write_data template-mix.data +#write_data template-mix.data +#write_restart template-mix.restart diff --git a/examples/template/in.tmpl-restart-mix b/examples/template/in.tmpl-restart-mix new file mode 100644 index 0000000000..cd9ea605a0 --- /dev/null +++ b/examples/template/in.tmpl-restart-mix @@ -0,0 +1,11 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +read_restart template-mix.restart + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.1 b/examples/template/log.22Oct20.mol-data-mix.g++.1 index f9546b2c36..7b80813fe2 100644 --- a/examples/template/log.22Oct20.mol-data-mix.g++.1 +++ b/examples/template/log.22Oct20.mol-data-mix.g++.1 @@ -49,7 +49,7 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 5 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.028 seconds + read_data CPU = 0.014 seconds thermo 100 @@ -68,54 +68,54 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press - 0 302.37248 -4957.687 1700.6563 231.95939 10617.134 - 100 305.85975 -4885.1313 1589.9657 234.06312 9178.0262 - 200 296.72843 -4951.5636 1681.209 153.51039 10767.695 - 300 308.16536 -4956.3355 1604.2261 203.72314 9266.9134 - 400 297.43236 -4959.7758 1596.8717 69.083277 10221.765 - 500 304.09059 -5004.7041 1531.3818 35.492587 9778.2126 - 600 301.19423 -4974.2139 1694.3778 195.55858 9597.0895 - 700 297.83153 -4993.867 1671.6871 114.41347 10360.771 - 800 301.50873 -5038.4606 1671.0584 111.62133 8730.9918 - 900 298.13466 -5056.328 1719.8923 103.65538 10561.792 - 1000 297.16177 -4951.3098 1655.784 133.33949 8784.2239 - 1100 303.33432 -4972.3579 1696.3014 224.03195 10764.88 - 1200 307.51509 -4909.5175 1773.9263 412.73795 9220.984 - 1300 305.02405 -4974.013 1714.5967 260.16943 10357.602 - 1400 293.6948 -4998.3679 1683.6803 74.173172 9499.7569 - 1500 300.79313 -4978.7126 1719.2548 211.30869 9602.7975 - 1600 302.62922 -4924.5134 1709.726 277.16506 10649.017 - 1700 301.27221 -4935.4932 1744.1182 284.9194 9169.4275 - 1800 296.72398 -5019.7387 1712.9372 117.0122 10540.894 - 1900 301.63962 -4971.0508 1757.1132 266.59621 8983.2539 - 2000 304.05902 -5013.5663 1752.1581 247.04237 10422.56 -Loop time of 15.6283 on 1 procs for 2000 steps with 3872 atoms + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 + 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 + 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 + 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 + 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 + 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 + 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 + 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 + 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 + 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 + 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 + 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 + 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 + 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 + 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 + 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 + 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 + 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 + 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 + 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 +Loop time of 15.6807 on 1 procs for 2000 steps with 3872 atoms -Performance: 11.057 ns/day, 2.171 hours/ns, 127.973 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 11.020 ns/day, 2.178 hours/ns, 127.545 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14.126 | 14.126 | 14.126 | 0.0 | 90.39 -Bond | 0.60335 | 0.60335 | 0.60335 | 0.0 | 3.86 -Neigh | 0.69884 | 0.69884 | 0.69884 | 0.0 | 4.47 -Comm | 0.083166 | 0.083166 | 0.083166 | 0.0 | 0.53 -Output | 0.00054701 | 0.00054701 | 0.00054701 | 0.0 | 0.00 -Modify | 0.079684 | 0.079684 | 0.079684 | 0.0 | 0.51 -Other | | 0.03683 | | | 0.24 +Pair | 14.196 | 14.196 | 14.196 | 0.0 | 90.53 +Bond | 0.58712 | 0.58712 | 0.58712 | 0.0 | 3.74 +Neigh | 0.6978 | 0.6978 | 0.6978 | 0.0 | 4.45 +Comm | 0.082724 | 0.082724 | 0.082724 | 0.0 | 0.53 +Output | 0.00052338 | 0.00052338 | 0.00052338 | 0.0 | 0.00 +Modify | 0.078892 | 0.078892 | 0.078892 | 0.0 | 0.50 +Other | | 0.0374 | | | 0.24 Nlocal: 3872.00 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11716.0 ave 11716 max 11716 min +Nghost: 11633.0 ave 11633 max 11633 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 769907.0 ave 769907 max 769907 min +Neighs: 770365.0 ave 770365 max 770365 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 769907 -Ave neighs/atom = 198.83962 +Total # of neighbors = 770365 +Ave neighs/atom = 198.95790 Ave special neighs/atom = 3.9669421 Neighbor list builds = 35 Dangerous builds = 0 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.4 b/examples/template/log.22Oct20.mol-data-mix.g++.4 index c803e886fd..adadfda1a7 100644 --- a/examples/template/log.22Oct20.mol-data-mix.g++.4 +++ b/examples/template/log.22Oct20.mol-data-mix.g++.4 @@ -48,8 +48,8 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 5 = max # of special neighbors - special bonds CPU = 0.010 seconds - read_data CPU = 0.041 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.039 seconds thermo 100 @@ -91,21 +91,21 @@ Step Temp E_pair E_mol TotEng Press 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 -Loop time of 4.64055 on 4 procs for 2000 steps with 3872 atoms +Loop time of 4.33662 on 4 procs for 2000 steps with 3872 atoms -Performance: 37.237 ns/day, 0.645 hours/ns, 430.983 timesteps/s -96.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 39.847 ns/day, 0.602 hours/ns, 461.188 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.5991 | 3.7143 | 4.0014 | 8.7 | 80.04 -Bond | 0.14736 | 0.15557 | 0.16949 | 2.1 | 3.35 -Neigh | 0.19097 | 0.191 | 0.19101 | 0.0 | 4.12 -Comm | 0.22193 | 0.52405 | 0.64844 | 24.3 | 11.29 -Output | 0.00034875 | 0.00062747 | 0.001461 | 0.0 | 0.01 -Modify | 0.024692 | 0.026943 | 0.028768 | 1.0 | 0.58 -Other | | 0.02802 | | | 0.60 +Pair | 3.6239 | 3.6669 | 3.7143 | 1.8 | 84.56 +Bond | 0.14954 | 0.15355 | 0.15614 | 0.7 | 3.54 +Neigh | 0.17931 | 0.17933 | 0.17934 | 0.0 | 4.14 +Comm | 0.23604 | 0.28181 | 0.32663 | 6.5 | 6.50 +Output | 0.00034802 | 0.00069388 | 0.0017292 | 0.0 | 0.02 +Modify | 0.029915 | 0.036141 | 0.039601 | 1.9 | 0.83 +Other | | 0.01821 | | | 0.42 Nlocal: 968.000 ave 979 max 948 min Histogram: 1 0 0 0 0 0 0 1 1 1 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.1 b/examples/template/log.22Oct20.mol-restart-mix.g++.1 new file mode 100644 index 0000000000..2d5120f678 --- /dev/null +++ b/examples/template/log.22Oct20.mol-restart-mix.g++.1 @@ -0,0 +1,106 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 + restoring atom style molecular from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_restart CPU = 0.008 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 + 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 + 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 + 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 + 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 + 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 + 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 + 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 + 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 + 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 + 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 + 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 + 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 + 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 + 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 + 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 + 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 + 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 + 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 + 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 +Loop time of 15.5879 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.086 ns/day, 2.165 hours/ns, 128.305 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.116 | 14.116 | 14.116 | 0.0 | 90.56 +Bond | 0.58742 | 0.58742 | 0.58742 | 0.0 | 3.77 +Neigh | 0.68543 | 0.68543 | 0.68543 | 0.0 | 4.40 +Comm | 0.082574 | 0.082574 | 0.082574 | 0.0 | 0.53 +Output | 0.00054698 | 0.00054698 | 0.00054698 | 0.0 | 0.00 +Modify | 0.078446 | 0.078446 | 0.078446 | 0.0 | 0.50 +Other | | 0.03761 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11633.0 ave 11633 max 11633 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770365.0 ave 770365 max 770365 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770365 +Ave neighs/atom = 198.95790 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.4 b/examples/template/log.22Oct20.mol-restart-mix.g++.4 new file mode 100644 index 0000000000..1b900d588a --- /dev/null +++ b/examples/template/log.22Oct20.mol-restart-mix.g++.4 @@ -0,0 +1,107 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 +WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:697) + restoring atom style molecular from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_restart CPU = 0.031 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.101 | 8.197 | 8.483 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 + 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 + 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 + 400 302 -4951.4895 1664.5419 197.74463 10784.638 + 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 + 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 + 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 + 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 + 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 + 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 + 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 + 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 + 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 + 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 + 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 + 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 + 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 + 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 + 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 + 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 +Loop time of 5.2142 on 4 procs for 2000 steps with 3872 atoms + +Performance: 33.140 ns/day, 0.724 hours/ns, 383.568 timesteps/s +94.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.5706 | 3.6724 | 3.7809 | 4.9 | 70.43 +Bond | 0.14654 | 0.1524 | 0.15708 | 1.2 | 2.92 +Neigh | 0.18217 | 0.1822 | 0.18221 | 0.0 | 3.49 +Comm | 0.74346 | 0.8715 | 0.9808 | 10.9 | 16.71 +Output | 0.00034776 | 0.00084716 | 0.0023413 | 0.0 | 0.02 +Modify | 0.12457 | 0.18985 | 0.31013 | 17.4 | 3.64 +Other | | 0.145 | | | 2.78 + +Nlocal: 968.000 ave 979 max 948 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 6321.25 ave 6336 max 6309 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 192540.0 ave 195406 max 187182 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 770161 +Ave neighs/atom = 198.90522 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.1 b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 index 5c096ad200..3e57864b67 100644 --- a/examples/template/log.22Oct20.tmpl-data-mix.g++.1 +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 @@ -53,52 +53,52 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes Step Temp E_pair E_mol TotEng Press - 0 302.37248 -4957.687 1700.6563 231.95939 10617.134 - 100 305.85975 -4885.1313 1589.9657 234.06312 9178.0262 - 200 296.72843 -4951.5636 1681.209 153.51039 10767.695 - 300 308.16536 -4956.3355 1604.2261 203.72314 9266.9134 - 400 297.43236 -4959.7758 1596.8717 69.083277 10221.765 - 500 304.09059 -5004.7041 1531.3818 35.492587 9778.2126 - 600 301.19423 -4974.2139 1694.3778 195.55858 9597.0895 - 700 297.83153 -4993.867 1671.6871 114.41347 10360.771 - 800 301.50873 -5038.4606 1671.0584 111.62133 8730.9918 - 900 298.13466 -5056.328 1719.8923 103.65538 10561.792 - 1000 297.16177 -4951.3098 1655.784 133.33949 8784.2239 - 1100 303.33432 -4972.3579 1696.3014 224.03195 10764.88 - 1200 307.51509 -4909.5175 1773.9263 412.73795 9220.984 - 1300 305.02405 -4974.013 1714.5967 260.16943 10357.602 - 1400 293.6948 -4998.3679 1683.6803 74.173172 9499.7569 - 1500 300.79313 -4978.7126 1719.2548 211.30869 9602.7975 - 1600 302.62922 -4924.5134 1709.726 277.16506 10649.017 - 1700 301.27221 -4935.4932 1744.1182 284.9194 9169.4275 - 1800 296.72398 -5019.7387 1712.9372 117.0122 10540.894 - 1900 301.63962 -4971.0508 1757.1132 266.59621 8983.2539 - 2000 304.05902 -5013.5663 1752.1581 247.04237 10422.56 -Loop time of 15.3127 on 1 procs for 2000 steps with 3872 atoms + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 + 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 + 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 + 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 + 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 + 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 + 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 + 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 + 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 + 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 + 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 + 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 + 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 + 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 + 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 + 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 + 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 + 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 + 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 + 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 +Loop time of 15.3795 on 1 procs for 2000 steps with 3872 atoms -Performance: 11.285 ns/day, 2.127 hours/ns, 130.610 timesteps/s +Performance: 11.236 ns/day, 2.136 hours/ns, 130.043 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 13.831 | 13.831 | 13.831 | 0.0 | 90.32 -Bond | 0.58974 | 0.58974 | 0.58974 | 0.0 | 3.85 -Neigh | 0.69463 | 0.69463 | 0.69463 | 0.0 | 4.54 -Comm | 0.082146 | 0.082146 | 0.082146 | 0.0 | 0.54 -Output | 0.00053225 | 0.00053225 | 0.00053225 | 0.0 | 0.00 -Modify | 0.077863 | 0.077863 | 0.077863 | 0.0 | 0.51 -Other | | 0.03663 | | | 0.24 +Pair | 13.905 | 13.905 | 13.905 | 0.0 | 90.41 +Bond | 0.58069 | 0.58069 | 0.58069 | 0.0 | 3.78 +Neigh | 0.69766 | 0.69766 | 0.69766 | 0.0 | 4.54 +Comm | 0.08196 | 0.08196 | 0.08196 | 0.0 | 0.53 +Output | 0.00052444 | 0.00052444 | 0.00052444 | 0.0 | 0.00 +Modify | 0.077644 | 0.077644 | 0.077644 | 0.0 | 0.50 +Other | | 0.03568 | | | 0.23 Nlocal: 3872.00 ave 3872 max 3872 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11716.0 ave 11716 max 11716 min +Nghost: 11633.0 ave 11633 max 11633 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 769907.0 ave 769907 max 769907 min +Neighs: 770365.0 ave 770365 max 770365 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 769907 -Ave neighs/atom = 198.83962 +Total # of neighbors = 770365 +Ave neighs/atom = 198.95790 Ave special neighs/atom = 3.9669421 Neighbor list builds = 35 Dangerous builds = 0 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.4 b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 index aa0b851441..865639a0b7 100644 --- a/examples/template/log.22Oct20.tmpl-data-mix.g++.4 +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 @@ -32,7 +32,7 @@ Reading data file ... 3072 template bonds 3072 template angles 3072 template dihedrals - read_data CPU = 0.016 seconds + read_data CPU = 0.022 seconds thermo 100 @@ -74,21 +74,21 @@ Step Temp E_pair E_mol TotEng Press 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 -Loop time of 4.72996 on 4 procs for 2000 steps with 3872 atoms +Loop time of 4.67813 on 4 procs for 2000 steps with 3872 atoms -Performance: 36.533 ns/day, 0.657 hours/ns, 422.837 timesteps/s -96.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 36.938 ns/day, 0.650 hours/ns, 427.522 timesteps/s +96.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.6012 | 3.7424 | 4.0388 | 9.0 | 79.12 -Bond | 0.14459 | 0.15175 | 0.15709 | 1.3 | 3.21 -Neigh | 0.19337 | 0.19339 | 0.19341 | 0.0 | 4.09 -Comm | 0.29583 | 0.58602 | 0.72455 | 22.6 | 12.39 -Output | 0.00034471 | 0.00061632 | 0.0014299 | 0.0 | 0.01 -Modify | 0.02601 | 0.038184 | 0.05025 | 6.1 | 0.81 -Other | | 0.01759 | | | 0.37 +Pair | 3.5547 | 3.689 | 3.8706 | 5.9 | 78.86 +Bond | 0.14554 | 0.15424 | 0.1658 | 2.0 | 3.30 +Neigh | 0.19598 | 0.19599 | 0.19599 | 0.0 | 4.19 +Comm | 0.39992 | 0.57068 | 0.7172 | 14.9 | 12.20 +Output | 0.00034507 | 0.00063055 | 0.0014842 | 0.0 | 0.01 +Modify | 0.036995 | 0.043513 | 0.048096 | 2.0 | 0.93 +Other | | 0.02411 | | | 0.52 Nlocal: 968.000 ave 979 max 948 min Histogram: 1 0 0 0 0 0 0 1 1 1 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 new file mode 100644 index 0000000000..3c28834098 --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 @@ -0,0 +1,102 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 +WARNING: Restart file used different # of processors: 4 vs. 1 (src/read_restart.cpp:697) + restoring atom style template from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.002 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes +Step Temp E_pair E_mol TotEng Press + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 2600 303.69861 -4872.1658 1620.5986 252.72467 8824.1501 + 2700 304.64827 -4885.5903 1747.1956 376.85504 11560.748 + 2800 298.79617 -4851.2752 1644.5913 241.04014 9198.1133 + 2900 302.323 -4949.4247 1661.0637 200.05824 10788.039 + 3000 302.8192 -4983.7441 1617.1412 127.5418 9606.2027 + 3100 305.27495 -4999.5335 1589.7081 112.65547 9258.8096 + 3200 294.9932 -4960.8253 1650.5396 93.556955 11103.25 + 3300 299.8705 -4896.6757 1711.6029 275.0477 8404.2758 + 3400 308.43113 -5035.583 1732.7837 256.09989 11520.651 + 3500 302.54 -4887.2016 1770.4336 374.15506 8359.8351 + 3600 294.00064 -5011.409 1768.0298 149.01058 11257.53 + 3700 303.26654 -4942.0636 1690.4493 247.69209 8749.4281 + 3800 294.7064 -5009.5839 1638.6276 29.577045 10460.396 + 3900 300.34826 -5011.778 1699.4384 153.29355 9558.3891 + 4000 298.76709 -5014.8089 1613.1902 45.769836 9254.1067 + 4100 297.77294 -4978.3228 1736.8967 194.49122 10810.757 + 4200 302.14768 -5049.4356 1713.0187 149.97929 8258.5093 + 4300 295.1467 -5094.2287 1757.8215 69.206733 11022.023 + 4400 305.24677 -4967.1951 1762.3252 317.28577 8423.2256 + 4500 305.53119 -5047.7285 1775.2795 252.98852 11178.338 +Loop time of 15.3536 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.255 ns/day, 2.132 hours/ns, 130.263 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.88 | 13.88 | 13.88 | 0.0 | 90.40 +Bond | 0.58065 | 0.58065 | 0.58065 | 0.0 | 3.78 +Neigh | 0.69518 | 0.69518 | 0.69518 | 0.0 | 4.53 +Comm | 0.0826 | 0.0826 | 0.0826 | 0.0 | 0.54 +Output | 0.00053438 | 0.00053438 | 0.00053438 | 0.0 | 0.00 +Modify | 0.07779 | 0.07779 | 0.07779 | 0.0 | 0.51 +Other | | 0.03687 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11670.0 ave 11670 max 11670 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770032.0 ave 770032 max 770032 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770032 +Ave neighs/atom = 198.87190 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 new file mode 100644 index 0000000000..078e7562dc --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 @@ -0,0 +1,101 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 + restoring atom style template from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.006 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes +Step Temp E_pair E_mol TotEng Press + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 2600 303.6986 -4872.1658 1620.5986 252.72458 8824.1501 + 2700 296.80713 -4884.3012 1753.5243 293.99628 11523.482 + 2800 298.88856 -4849.1995 1639.5709 239.1615 9214.1261 + 2900 297.12578 -4949.9958 1657.7582 136.2123 10727.69 + 3000 298.19234 -4984.9797 1618.0356 73.812582 9576.9074 + 3100 301.54182 -4999.9775 1588.997 68.424766 9225.9502 + 3200 294.07259 -4962.8351 1646.3012 76.686125 11080.923 + 3300 303.55697 -4900.0696 1721.4077 323.99573 8433.7992 + 3400 297.80636 -5036.3758 1735.0734 135.00054 11440.101 + 3500 303.96121 -4882.4297 1757.4268 382.31908 8497.7685 + 3600 298.21153 -5006.6599 1759.9584 194.27658 11184.938 + 3700 300.77921 -4941.495 1688.3988 217.50964 8820.5666 + 3800 294.33206 -5011.7746 1653.7511 38.190478 10418.208 + 3900 304.38175 -5004.4071 1719.9139 227.68132 9632.0557 + 4000 302.44152 -5029.0544 1610.1577 70.889929 9237.6379 + 4100 298.82638 -4971.4109 1755.8272 232.48883 10814.056 + 4200 297.77273 -5040.0028 1718.5112 114.42322 8287.605 + 4300 300.50984 -5082.4128 1742.354 127.43881 11003.298 + 4400 310.02885 -4971.4191 1749.1209 355.03646 8502.7004 + 4500 302.62639 -5033.3284 1753.488 212.07956 11150.514 +Loop time of 4.39645 on 4 procs for 2000 steps with 3872 atoms + +Performance: 39.304 ns/day, 0.611 hours/ns, 454.913 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6185 | 3.6709 | 3.7028 | 1.7 | 83.50 +Bond | 0.14772 | 0.15338 | 0.1621 | 1.5 | 3.49 +Neigh | 0.17739 | 0.17747 | 0.17756 | 0.0 | 4.04 +Comm | 0.29637 | 0.33265 | 0.39131 | 6.7 | 7.57 +Output | 0.00034028 | 0.0006627 | 0.0016284 | 0.0 | 0.02 +Modify | 0.039076 | 0.041988 | 0.043469 | 0.9 | 0.96 +Other | | 0.01937 | | | 0.44 + +Nlocal: 968.000 ave 977 max 956 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 6322.75 ave 6345 max 6308 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 192555.0 ave 195249 max 188636 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 770221 +Ave neighs/atom = 198.92071 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/template/molecular-mix.data b/examples/template/molecular-mix.data index a921b8eae6..cd8489b021 100644 --- a/examples/template/molecular-mix.data +++ b/examples/template/molecular-mix.data @@ -37,16975 +37,16975 @@ Dihedral Coeffs # harmonic Atoms # molecular -55 10 1 -18.98400695457157 -18.638969144711503 -22.920028639619012 0 0 0 -56 10 1 -18.262920740738533 -19.548271272092467 -23.99131643471929 0 0 0 -60 10 1 -18.313358055760773 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-0.005856939194514377 -0.0006297358114474645 0.0054651677575726035 +3030 0.0020923899908826173 0.0019158162944553892 0.004398415226393657 +3767 0.000625902857802969 -0.0041658408970507805 0.0017690893003381894 +3025 0.001916759022251055 0.0013133727996988906 -0.0006265861276618848 +805 -0.006287261413548436 -0.0014739113615672378 -0.002771120967003516 +2883 0.0034038605644399205 0.002776788752875872 0.003197184450364323 +994 0.0022496843504824964 -0.004056480681316537 -5.143825949008498e-05 +812 -0.0027893912048952666 -0.002019474007745977 0.0011298680907008128 +1564 -0.0005949677468836222 0.0013559101417520774 -0.0034944325100008922 +2463 0.0014204965513329912 0.006679581665681142 0.006247753945878244 +2374 -0.005175186672105957 0.004094189632478132 0.003460252481588267 From 8976cf0230dfe69cfd77a72e313056cab00e06ba Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 24 Oct 2020 16:39:45 +0200 Subject: [PATCH 086/195] Update data.spce The masses were assigned wrongly in the data file (although they eventually get overwritten in the in.gcmc.h2o script) --- examples/gcmc/data.spce | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/gcmc/data.spce b/examples/gcmc/data.spce index 03f10e290f..5459e23014 100644 --- a/examples/gcmc/data.spce +++ b/examples/gcmc/data.spce @@ -28,8 +28,8 @@ LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.8 o Masses - 1 1.007940 # 1 - 2 15.999400 # 2 + 1 15.999400 # 1 + 2 1.007940 # 2 Atoms # full From 86f8b566f061a7c6117d7b903377a4f719984e59 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Oct 2020 00:39:52 -0400 Subject: [PATCH 087/195] eliminate TABs --- src/KIM/kim_interactions.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index b6a1ed6f47..7eb0289207 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -284,11 +284,11 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con if(nocomment) { words = utils::split_words(line); if (key == "pair") { - for (int ia = 0; ia < atom->ntypes; ++ia) { + for (int ia = 0; ia < atom->ntypes; ++ia) { for (int ib = ia; ib < atom->ntypes; ++ib) if (((species[ia] == words[0]) && (species[ib] == words[1])) || ((species[ib] == words[0]) && (species[ia] == words[1]))) - input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,fmt::join(words.begin()+2,words.end()," "))); + input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,fmt::join(words.begin()+2,words.end()," "))); } } else if (key == "charge") { for (int ia = 0; ia < atom->ntypes; ++ia) From e2ab5f1ce9b7eb1faecf6adbc4a0b982ab6eae85 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 27 Oct 2020 09:31:19 -0600 Subject: [PATCH 088/195] Fix race condition in Kokkos pair and fix forward comm --- src/KOKKOS/comm_kokkos.cpp | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index 97bb1a5b0b..f63f7ff002 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -375,6 +375,7 @@ void CommKokkos::forward_comm_fix_device(Fix *fix, int size) { int iswap,n,nsize; MPI_Request request; + DAT::tdual_xfloat_1d k_buf_tmp; if (size) nsize = size; else nsize = fix->comm_forward; @@ -423,11 +424,12 @@ void CommKokkos::forward_comm_fix_device(Fix *fix, int size) k_buf_recv_fix.modify(); k_buf_recv_fix.sync(); } - } else k_buf_recv_fix = k_buf_send_fix; + k_buf_tmp = k_buf_recv_fix; + } else k_buf_tmp = k_buf_send_fix; // unpack buffer - fixKKBase->unpack_forward_comm_fix_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_fix); + fixKKBase->unpack_forward_comm_fix_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_tmp); DeviceType().fence(); } } @@ -468,6 +470,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair) { int iswap,n; MPI_Request request; + DAT::tdual_xfloat_1d k_buf_tmp; int nsize = pair->comm_forward; KokkosBase* pairKKBase = dynamic_cast(pair); @@ -515,11 +518,12 @@ void CommKokkos::forward_comm_pair_device(Pair *pair) k_buf_recv_pair.modify(); k_buf_recv_pair.sync(); } - } else k_buf_recv_pair = k_buf_send_pair; + k_buf_tmp = k_buf_recv_pair; + } else k_buf_tmp = k_buf_send_pair; // unpack buffer - pairKKBase->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair); + pairKKBase->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_tmp); DeviceType().fence(); } } From 91d558310a1fe86c722d50108187d67a5ca2fec7 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 27 Oct 2020 11:23:05 -0600 Subject: [PATCH 089/195] Fix atomic issue --- src/KOKKOS/fix_shake_kokkos.cpp | 19 ++++++++++++++++--- 1 file changed, 16 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index fcf52b8834..851f55906c 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -321,9 +321,22 @@ void FixShakeKokkos::post_force(int vflag) d_vatom = k_vatom.template view(); } - need_dup = lmp->kokkos->need_dup(); + neighflag = lmp->kokkos->neighflag; + // FULL neighlist still needs atomics in fix shake + + if (neighflag == FULL) { + if (lmp->kokkos->nthreads > 1 || lmp->kokkos->ngpus > 0) + neighflag = HALFTHREAD; + else + neighflag = HALF; + } + + need_dup = 0; + if (neighflag != HALF) + need_dup = std::is_same::value,Kokkos::Experimental::ScatterDuplicated>::value; + // allocate duplicated memory if (need_dup) { @@ -344,10 +357,10 @@ void FixShakeKokkos::post_force(int vflag) if (neighflag == HALF) { if (evflag) - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlist),*this,ev); + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlist),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,nlist),*this); - } else if (neighflag == HALFTHREAD) { + } else { if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nlist),*this,ev); else From 22a804e6347fd9d1024a3abb66261dad6544551b Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 27 Oct 2020 12:25:27 -0600 Subject: [PATCH 090/195] Fix memory issue --- src/KOKKOS/comm_kokkos.cpp | 1 + src/KOKKOS/fix_shake_kokkos.cpp | 29 +++++++++++++++++++++++++---- src/RIGID/fix_shake.cpp | 33 +++++++++++++++++---------------- 3 files changed, 43 insertions(+), 20 deletions(-) diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index f63f7ff002..2ef4b14d4f 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -838,6 +838,7 @@ void CommKokkos::borders() else borders_device(); } else { atomKK->sync(Host,ALL_MASK); + k_sendlist.sync(); CommBrick::borders(); k_sendlist.modify(); atomKK->modified(Host,ALL_MASK); diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index 851f55906c..64c284952c 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -103,6 +103,10 @@ FixShakeKokkos::FixShakeKokkos(LAMMPS *lmp, int narg, char **arg) : h_error_flag = Kokkos::subview(h_scalars,0); h_nlist = Kokkos::subview(h_scalars,1); + + memory->destroy(shake_flag_tmp); + memory->destroy(shake_atom_tmp); + memory->destroy(shake_type_tmp); } /* ---------------------------------------------------------------------- */ @@ -112,6 +116,27 @@ FixShakeKokkos::~FixShakeKokkos() { if (copymode) return; + k_shake_flag.sync_host(); + k_shake_atom.sync_host(); + + for (int i = 0; i < nlocal; i++) { + if (shake_flag[i] == 0) continue; + else if (shake_flag[i] == 1) { + bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); + bondtype_findset(i,shake_atom[i][0],shake_atom[i][2],1); + angletype_findset(i,shake_atom[i][1],shake_atom[i][2],1); + } else if (shake_flag[i] == 2) { + bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); + } else if (shake_flag[i] == 3) { + bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); + bondtype_findset(i,shake_atom[i][0],shake_atom[i][2],1); + } else if (shake_flag[i] == 4) { + bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); + bondtype_findset(i,shake_atom[i][0],shake_atom[i][2],1); + bondtype_findset(i,shake_atom[i][0],shake_atom[i][3],1); + } + } + memoryKK->destroy_kokkos(k_shake_flag,shake_flag); memoryKK->destroy_kokkos(k_shake_atom,shake_atom); memoryKK->destroy_kokkos(k_shake_type,shake_type); @@ -119,10 +144,6 @@ FixShakeKokkos::~FixShakeKokkos() memoryKK->destroy_kokkos(k_list,list); memoryKK->destroy_kokkos(k_vatom,vatom); - - shake_flag = shake_flag_tmp; - shake_atom = shake_atom_tmp; - shake_type = shake_type_tmp; } /* ---------------------------------------------------------------------- diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 365fc16fd7..10f79311b9 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -251,23 +251,24 @@ FixShake::~FixShake() int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - if (shake_flag[i] == 0) continue; - else if (shake_flag[i] == 1) { - bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); - bondtype_findset(i,shake_atom[i][0],shake_atom[i][2],1); - angletype_findset(i,shake_atom[i][1],shake_atom[i][2],1); - } else if (shake_flag[i] == 2) { - bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); - } else if (shake_flag[i] == 3) { - bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); - bondtype_findset(i,shake_atom[i][0],shake_atom[i][2],1); - } else if (shake_flag[i] == 4) { - bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); - bondtype_findset(i,shake_atom[i][0],shake_atom[i][2],1); - bondtype_findset(i,shake_atom[i][0],shake_atom[i][3],1); + if (shake_flag) + for (int i = 0; i < nlocal; i++) { + if (shake_flag[i] == 0) continue; + else if (shake_flag[i] == 1) { + bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); + bondtype_findset(i,shake_atom[i][0],shake_atom[i][2],1); + angletype_findset(i,shake_atom[i][1],shake_atom[i][2],1); + } else if (shake_flag[i] == 2) { + bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); + } else if (shake_flag[i] == 3) { + bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); + bondtype_findset(i,shake_atom[i][0],shake_atom[i][2],1); + } else if (shake_flag[i] == 4) { + bondtype_findset(i,shake_atom[i][0],shake_atom[i][1],1); + bondtype_findset(i,shake_atom[i][0],shake_atom[i][2],1); + bondtype_findset(i,shake_atom[i][0],shake_atom[i][3],1); + } } - } // delete locally stored arrays From 6f66f5b23b81a608d449a4cec193bc1c135acc9e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 27 Oct 2020 13:55:50 -0600 Subject: [PATCH 091/195] Add non-numeric pressure check to fix box/relax --- src/fix_box_relax.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp index 0437d1550c..0200f8ed03 100644 --- a/src/fix_box_relax.cpp +++ b/src/fix_box_relax.cpp @@ -735,12 +735,18 @@ void FixBoxRelax::couple() p_current[2] = tensor[2]; } + if (!std::isfinite(p_current[0]) || !std::isfinite(p_current[1]) || !std::isfinite(p_current[2])) + error->all(FLERR,"Non-numeric pressure - simulation unstable"); + // switch order from xy-xz-yz to Voigt if (pstyle == TRICLINIC) { p_current[3] = tensor[5]; p_current[4] = tensor[4]; p_current[5] = tensor[3]; + + if (!std::isfinite(p_current[3]) || !std::isfinite(p_current[4]) || !std::isfinite(p_current[5])) + error->all(FLERR,"Non-numeric pressure - simulation unstable"); } } From 5dc09ae3c0ad3c8e790f26b232b04b255ea14bb7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Oct 2020 15:04:05 -0400 Subject: [PATCH 092/195] increase timeout, properly handle timeouts, and fix symbol lookup in exception handling --- unittest/tools/test_lammps_shell.py | 109 ++++++++++++++++++---------- 1 file changed, 72 insertions(+), 37 deletions(-) diff --git a/unittest/tools/test_lammps_shell.py b/unittest/tools/test_lammps_shell.py index afbbca033b..1768bcf753 100644 --- a/unittest/tools/test_lammps_shell.py +++ b/unittest/tools/test_lammps_shell.py @@ -22,68 +22,97 @@ class LammpsShell(unittest.TestCase): def InputRunner(self,text): """Test tab expansions""" try: - [outs,errs] = self.proc.communicate(input=text, timeout=1) - except TimeoutExpired: - proc.kill() - [outs,errs] = proc.communicate() + [outs,errs] = self.proc.communicate(input=text, timeout=10) + self.timeout = 0 + except subprocess.TimeoutExpired: + self.proc.kill() + [outs,errs] = self.proc.communicate() + self.timeout = 1 return outs.decode('UTF-8') def testExpandClearHistory(self): """Test expansion of a shell specific command""" matches = re.findall(shell_prompt_re, self.InputRunner(b'clear_his\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"clear_history") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"clear_history") def testExpandDimension(self): """Test expansion of a LAMMPS command""" matches = re.findall(shell_prompt_re, self.InputRunner(b'dimens\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"dimension") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"dimension") def testExpandPairStyle(self): """Test expansion of a pair style""" matches = re.findall(shell_prompt_re, self.InputRunner(b'pair_st\t zer\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"pair_style") - self.assertEqual(matches[0][2],"zero") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"pair_style") + self.assertEqual(matches[0][2],"zero") def testExpandBondStyle(self): """Test expansion of a bond style""" matches = re.findall(shell_prompt_re, self.InputRunner(b'bond_st\t zer\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"bond_style") - self.assertEqual(matches[0][2],"zero") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"bond_style") + self.assertEqual(matches[0][2],"zero") def testExpandAngleStyle(self): """Test expansion of a angle style""" matches = re.findall(shell_prompt_re, self.InputRunner(b'angle_st\t zer\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"angle_style") - self.assertEqual(matches[0][2],"zero") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"angle_style") + self.assertEqual(matches[0][2],"zero") def testExpandDihedralStyle(self): """Test expansion of a dihedral style""" matches = re.findall(shell_prompt_re, self.InputRunner(b'dihedral_st\t zer\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"dihedral_style") - self.assertEqual(matches[0][2],"zero") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"dihedral_style") + self.assertEqual(matches[0][2],"zero") def testExpandImproperStyle(self): """Test expansion of a improper style""" matches = re.findall(shell_prompt_re, self.InputRunner(b'improper_st\t zer\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"improper_style") - self.assertEqual(matches[0][2],"zero") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"improper_style") + self.assertEqual(matches[0][2],"zero") def testExpandComputeGroup(self): """Test expansion of a group-ID and a compute command""" matches = re.findall(cmd_group_re, self.InputRunner(b'compute test al\tcentro/at\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"compute") - self.assertEqual(matches[0][2],"test") - self.assertEqual(matches[0][3],"all") - self.assertEqual(matches[0][4],"centro/atom") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"compute") + self.assertEqual(matches[0][2],"test") + self.assertEqual(matches[0][3],"all") + self.assertEqual(matches[0][4],"centro/atom") def testExpandFixGroup(self): """Test expansion of a group-ID and a fix command""" matches = re.findall(cmd_group_re, self.InputRunner(b'fix test al\tcontroll\t\n'), re.MULTILINE) - self.assertEqual(matches[0][1],"fix") - self.assertEqual(matches[0][2],"test") - self.assertEqual(matches[0][3],"all") - self.assertEqual(matches[0][4],"controller") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"fix") + self.assertEqual(matches[0][2],"test") + self.assertEqual(matches[0][3],"all") + self.assertEqual(matches[0][4],"controller") def testExpandSource(self): """Test expansion of a shell command and a file name""" @@ -92,24 +121,30 @@ class LammpsShell(unittest.TestCase): out.close() matches = re.findall(shell_prompt_re, self.InputRunner(b'sour\t.tmp.in.sou\t\n'), re.MULTILINE) os.remove('.tmp.in.source') - self.assertEqual(matches[0][1],"source") - self.assertEqual(matches[0][2],".tmp.in.source") + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"source") + self.assertEqual(matches[0][2],".tmp.in.source") def testHistory(self): """Test history expansion""" out = self.InputRunner(b'clear_history\nunits real\ndimension 2\n!!:p\n!-3:p\n!dim:p\n!uni:p\nprint !!:$\nprint !dim:1\n') idx = 0 - lines = out.splitlines() - for line in lines: - if line.startswith('LAMMPS Shell>'): break - idx += 1 - - self.assertEqual(lines[idx+4],"dimension 2") - self.assertEqual(lines[idx+6],"units real") - self.assertEqual(lines[idx+8],"dimension 2") - self.assertEqual(lines[idx+10],"units real") - self.assertEqual(lines[idx+12],"real") - self.assertEqual(lines[idx+14],"2") + if self.timeout: + self.fail("Timeout") + else: + lines = out.splitlines() + for line in lines: + if line.startswith('LAMMPS Shell>'): break + idx += 1 + + self.assertEqual(lines[idx+4],"dimension 2") + self.assertEqual(lines[idx+6],"units real") + self.assertEqual(lines[idx+8],"dimension 2") + self.assertEqual(lines[idx+10],"units real") + self.assertEqual(lines[idx+12],"real") + self.assertEqual(lines[idx+14],"2") ########################### if __name__ == "__main__": From 9a3f935c9b213f719ee4c82d3f5eef1d9be9b9d4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Oct 2020 17:50:57 -0400 Subject: [PATCH 093/195] do not include polyfill.js anymore --- cmake/Modules/Documentation.cmake | 10 ++-------- doc/Makefile | 12 ++---------- doc/src/Build_manual.rst | 4 ++-- .../sphinx-config/_themes/lammps_theme/layout.html | 5 ----- 4 files changed, 6 insertions(+), 25 deletions(-) diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 6125155ad5..189c32e301 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -57,20 +57,14 @@ if(BUILD_DOC) # download mathjax distribution and unpack to folder "mathjax" if(NOT EXISTS ${DOC_BUILD_STATIC_DIR}/mathjax/es5) - file(DOWNLOAD "https://github.com/mathjax/MathJax/archive/3.0.5.tar.gz" + file(DOWNLOAD "https://github.com/mathjax/MathJax/archive/3.1.2.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz" - EXPECTED_MD5 5d9d3799cce77a1a95eee6be04eb68e7) + EXPECTED_MD5 a4a6a093a89bc2ccab1452d766b98e53) execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*) execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${DOC_BUILD_STATIC_DIR}/mathjax) endif() - # for increased browser compatibility - if(NOT EXISTS ${DOC_BUILD_STATIC_DIR}/polyfill.js) - file(DOWNLOAD "https://polyfill.io/v3/polyfill.min.js?features=es6" - "${DOC_BUILD_STATIC_DIR}/polyfill.js") - endif() - # set up doxygen and add targets to run it file(MAKE_DIRECTORY ${DOXYGEN_BUILD_DIR}) file(COPY ${LAMMPS_DOC_DIR}/doxygen/lammps-logo.png DESTINATION ${DOXYGEN_BUILD_DIR}/lammps-logo.png) diff --git a/doc/Makefile b/doc/Makefile index 18fba1bab4..59700f03aa 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -14,7 +14,6 @@ TXT2RST = $(VENV)/bin/txt2rst ANCHORCHECK = $(VENV)/bin/rst_anchor_check SPHINXCONFIG = $(BUILDDIR)/utils/sphinx-config MATHJAX = $(SPHINXCONFIG)/_static/mathjax -POLYFILL = $(SPHINXCONFIG)/_static/polyfill.js PYTHON = $(shell which python3) DOXYGEN = $(shell which doxygen) @@ -81,7 +80,7 @@ help: # ------------------------------------------ clean-all: clean - rm -rf $(BUILDDIR)/docenv $(MATHJAX) $(POLYFILL) $(BUILDDIR)/LAMMPS.mobi $(BUILDDIR)/LAMMPS.epub $(BUILDDIR)/Manual.pdf + rm -rf $(BUILDDIR)/docenv $(MATHJAX) $(BUILDDIR)/LAMMPS.mobi $(BUILDDIR)/LAMMPS.epub $(BUILDDIR)/Manual.pdf clean: clean-spelling rm -rf $(BUILDDIR)/html $(BUILDDIR)/epub $(BUILDDIR)/latex $(BUILDDIR)/doctrees $(BUILDDIR)/doxygen/xml $(BUILDDIR)/doxygen-warn.log $(BUILDDIR)/doxygen/Doxyfile $(SPHINXCONFIG)/conf.py @@ -95,7 +94,7 @@ $(SPHINXCONFIG)/conf.py: $(SPHINXCONFIG)/conf.py.in -e 's,@LAMMPS_PYTHON_DIR@,$(BUILDDIR)/../python,g' \ -e 's,@LAMMPS_DOC_DIR@,$(BUILDDIR),g' $< > $@ -html: xmlgen $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX) $(POLYFILL) +html: xmlgen $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX) @if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi @$(MAKE) $(MFLAGS) -C graphviz all @(\ @@ -237,13 +236,6 @@ $(VENV): $(MATHJAX): @git clone --depth 1 https://github.com/mathjax/MathJax.git $@ -# fall back to using wget and/or unencrypted download, if curl fails -$(POLYFILL): $(MATHJAX) - @curl -s -o $@ "https://polyfill.io/v3/polyfill.min.js?features=es6" > /dev/null 2>&1 || \ - curl -s -o $@ "http://polyfill.io/v3/polyfill.min.js?features=es6" > /dev/null 2>&1 || \ - wget -O $@ "https://polyfill.io/v3/polyfill.min.js?features=es6" > /dev/null 2>&1 || \ - wget -O $@ "http://polyfill.io/v3/polyfill.min.js?features=es6" > /dev/null 2>&1 - $(TXT2RST) $(ANCHORCHECK): $(VENV) @( \ . $(VENV)/bin/activate; \ diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst index 129e256cfd..59e4e3235b 100644 --- a/doc/src/Build_manual.rst +++ b/doc/src/Build_manual.rst @@ -73,8 +73,8 @@ after the documentation folder is returned to a pristine state with For the documentation build a python virtual environment is set up in the folder ``doc/docenv`` and various python packages are installed into that virtual environment via the ``pip`` tool. For rendering embedded -LaTeX code also the `MathJax `_ and the -`Polyfill `_ JavaScript engines need to be downloaded. +LaTeX code also the `MathJax `_ JavaScript +engine needs to be downloaded. The actual translation is then done via ``make`` commands in the doc folder. The following ``make`` commands are available: diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html index 98d25ebca1..845f213a4c 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html @@ -52,11 +52,6 @@ {# Keep modernizr in head - http://modernizr.com/docs/#installing #} - {# for improved browser compatibility #} - - {%- if not embedded %} {# XXX Sphinx 1.8.0 made this an external js-file, quick fix until we refactor the template to inherert more blocks directly from sphinx #} {% if sphinx_version >= "1.8.0" %} From 94f57d88492b5c68e3800972e06fba00c45d4b16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Oct 2020 04:49:09 -0400 Subject: [PATCH 094/195] rephrase paragraph about availability of the manual and add note about browser compatibility --- doc/src/Manual.rst | 26 ++++++++++++++++++++++---- 1 file changed, 22 insertions(+), 4 deletions(-) diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 88e2497c98..9198f545bc 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -21,10 +21,16 @@ where all LAMMPS development is coordinated. ---------- -The content for this manual is part of the LAMMPS distribution. You can -build a local copy of the Manual as HTML pages or a PDF file, by -following the steps on the :doc:`Build_manual` page. The manual is -organized in two parts: +The content for this manual is part of the LAMMPS distribution. The +online version always corresponds to the latest development version. +If needed, you can download or build a local copy of the manual as +HTML pages or a PDF file by following the steps on the +:doc:`Build_manual` page. If you have difficulties viewing the pages +please :ref:`see this note `. + +----------- + +The manual is organized in two parts: 1) the :ref:`User Guide ` for how to install and use LAMMPS and 2) the :ref:`Programmer Guide ` for how to write programs using the LAMMPS library from different @@ -107,3 +113,15 @@ Indices and tables * :ref:`genindex` * :ref:`search` + +.. _webbrowser: +.. admonition:: Web Browser Compatibility + + The HTML version of the manual makes use of advanced features present + int "modern" web browsers. This can lead to incompatibilities with older + web browsers (released more than 4 years ago) and specific vendor browsers + (e.g. Internet Explorer on Windows; Microsoft Edge works well though) + where parts of the pages are not rendered as expected (e.g. the layout is + broken or mathematical expressions not typeset). In that case we + recommend to install/use a different/newer web browser or use + the `PDF version of the manual `_. From d2c6c89ccca151ca5796622d6755cb55655cfec5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Oct 2020 08:09:23 -0400 Subject: [PATCH 095/195] step version string for next LAMMPS release --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 3b43a6f4f1..9490b71155 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "22 October 2020" "2020-10-22" +.TH LAMMPS "29 October 2020" "2020-10-29" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index 388ed5f3be..15b8cee028 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "22 Oct 2020" +#define LAMMPS_VERSION "29 Oct 2020" From 94462bfb487bc26dc0d6c11ab470c09252c5fc52 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Oct 2020 10:41:20 -0400 Subject: [PATCH 096/195] do not add langevin thermostat forces and torques if disabled, e.g. in 2d system. Note that fix rigid/small does not support the force or torque options and thus the zeroing has to be done directly when computing the langevin data. --- src/RIGID/fix_rigid.cpp | 12 ++++++------ src/RIGID/fix_rigid_small.cpp | 5 +++++ 2 files changed, 11 insertions(+), 6 deletions(-) diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index 2161578d3d..68c44b3e26 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -1098,12 +1098,12 @@ void FixRigid::compute_forces_and_torques() // include Langevin thermostat forces for (ibody = 0; ibody < nbody; ibody++) { - fcm[ibody][0] = all[ibody][0] + langextra[ibody][0]; - fcm[ibody][1] = all[ibody][1] + langextra[ibody][1]; - fcm[ibody][2] = all[ibody][2] + langextra[ibody][2]; - torque[ibody][0] = all[ibody][3] + langextra[ibody][3]; - torque[ibody][1] = all[ibody][4] + langextra[ibody][4]; - torque[ibody][2] = all[ibody][5] + langextra[ibody][5]; + fcm[ibody][0] = all[ibody][0] + fflag[ibody][0]*langextra[ibody][0]; + fcm[ibody][1] = all[ibody][1] + fflag[ibody][1]*langextra[ibody][1]; + fcm[ibody][2] = all[ibody][2] + fflag[ibody][2]*langextra[ibody][2]; + torque[ibody][0] = all[ibody][3] + tflag[ibody][0]*langextra[ibody][3]; + torque[ibody][1] = all[ibody][4] + tflag[ibody][1]*langextra[ibody][4]; + torque[ibody][2] = all[ibody][5] + tflag[ibody][2]*langextra[ibody][5]; } // add gravity force to COM of each body diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 650a1d9fc3..e867e5bb68 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -875,6 +875,11 @@ void FixRigidSmall::apply_langevin_thermostat() // convert langevin torques from body frame back to space frame MathExtra::matvec(ex_space,ey_space,ez_space,tbody,&langextra[ibody][3]); + + // enforce 2d motion + + if (domain->dimension == 2) + langextra[ibody][2] = langextra[ibody][3] = langextra[ibody][4] = 0.0; } } From 99c99e86e03b81bce299ff500a069a36ed7b5c1e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 28 Oct 2020 09:15:49 -0600 Subject: [PATCH 097/195] Kokkos bugfix for pair forward comm --- src/KOKKOS/comm_kokkos.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index f8d833d48c..c2bb27a681 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -394,6 +394,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair) { int iswap,n; MPI_Request request; + DAT::tdual_xfloat_1d k_buf_tmp; int nsize = pair->comm_forward; KokkosBase* pairKKBase = dynamic_cast(pair); @@ -441,11 +442,12 @@ void CommKokkos::forward_comm_pair_device(Pair *pair) k_buf_recv_pair.modify(); k_buf_recv_pair.sync(); } - } else k_buf_recv_pair = k_buf_send_pair; + k_buf_tmp = k_buf_recv_pair; + } else k_buf_tmp = k_buf_send_pair; // unpack buffer - pairKKBase->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair); + pairKKBase->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_tmp); DeviceType().fence(); } } From c25ef8edb025751ae1b8d19c1a026523fc58800d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Oct 2020 15:11:19 -0400 Subject: [PATCH 098/195] fix segfault: must not count bonds on atoms that are not in a molecule --- src/delete_atoms.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 03cd20947d..3dbf21ae59 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -557,6 +557,7 @@ void DeleteAtoms::recount_topology() for (int i = 0; i < nlocal; i++) { imol = molindex[i]; iatom = molatom[i]; + if (imol < 0) continue; nbonds += onemols[imol]->num_bond[iatom]; nangles += onemols[imol]->num_angle[iatom]; ndihedrals += onemols[imol]->num_dihedral[iatom]; From 9f1526c66dec2e823b2c58f11e87bcfec8abd968 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Oct 2020 15:42:50 -0400 Subject: [PATCH 099/195] cannot currently use replicate command with atom style template --- src/replicate.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/replicate.cpp b/src/replicate.cpp index fb29fd63ab..7a8b5d28c2 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -43,6 +43,9 @@ void Replicate::command(int narg, char **arg) error->all(FLERR,"Replicate command before simulation box is defined"); if (narg < 3 || narg > 4) error->all(FLERR,"Illegal replicate command"); + if (atom->molecular == Atom::TEMPLATE) + error->all(FLERR,"Cannot use replicate command with atom style template"); + int me = comm->me; int nprocs = comm->nprocs; From bf87c0dc563bc41963a0ee517b6015a1460a8f45 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Oct 2020 15:43:36 -0400 Subject: [PATCH 100/195] add (incomplete) unit test for atom style template --- unittest/formats/test_atom_styles.cpp | 1059 ++++++++++++++++++++++++- 1 file changed, 1058 insertions(+), 1 deletion(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 058d92567f..2dcefab6dd 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -51,10 +51,49 @@ using LAMMPS_NS::utils::split_words; +static void create_molecule_files() +{ + // create molecule files + const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n" + "Coords\n\n1 1.12456 0.09298 1.27452\n" + "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n" + "Types\n\n1 1\n2 2\n3 2\n\n" + "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n" + "Bonds\n\n1 1 1 2\n2 1 1 3\n\n" + "Angles\n\n1 1 2 1 3\n\n" + "Shake Flags\n\n1 1\n2 1\n3 1\n\n" + "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n" + "Shake Bond Types\n\n1 1 1 1\n2 1 1 1\n3 1 1 1\n\n" + "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" + "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; + const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n" + "3 atoms\n2 bonds\n1 angles\n\n" + "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n" + "Types\n\n1 1\n2 2\n3 2\n\n" + "Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n" + "Bonds\n\n1 1 1 2\n2 1 1 3\n\n" + "Angles\n\n1 1 2 1 3\n\n" + "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" + "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; + + FILE *fp = fopen("tmp.h2o.mol", "w"); + if (fp) { + fputs(h2o_file, fp); + fclose(fp); + } + rename("tmp.h2o.mol", "h2o.mol"); + fp = fopen("tmp.co2.mol", "w"); + if (fp) { + fputs(co2_file, fp); + fclose(fp); + } + rename("tmp.co2.mol", "co2.mol"); +} + // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; -const double EPSILON=5.0e-14; +const double EPSILON = 5.0e-14; namespace LAMMPS_NS { using ::testing::Eq; @@ -3432,6 +3471,1024 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_EQ(bonus[3].ilocal, 6); } +TEST_F(AtomStyleTest, template) +{ + if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); + create_molecule_files(); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style template twomols"); + lmp->input->one("newton on"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 0); + EXPECT_EQ(lmp->atom->nlocal, 0); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_EQ(lmp->atom->nmax, 1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->nellipsoids, 0); + EXPECT_EQ(lmp->atom->nlines, 0); + EXPECT_EQ(lmp->atom->ntris, 0); + EXPECT_EQ(lmp->atom->nbodies, 0); + EXPECT_EQ(lmp->atom->nbonds, 0); + EXPECT_EQ(lmp->atom->nangles, 0); + EXPECT_EQ(lmp->atom->ndihedrals, 0); + EXPECT_EQ(lmp->atom->nimpropers, 0); + EXPECT_EQ(lmp->atom->ntypes, 0); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->ndihedraltypes, 0); + EXPECT_EQ(lmp->atom->nimpropertypes, 0); + EXPECT_EQ(lmp->atom->bond_per_atom, 0); + EXPECT_EQ(lmp->atom->angle_per_atom, 0); + EXPECT_EQ(lmp->atom->dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->improper_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_bond_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_angle_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_improper_per_atom, 0); + + EXPECT_EQ(lmp->atom->sphere_flag, 0); + EXPECT_EQ(lmp->atom->ellipsoid_flag, 0); + EXPECT_EQ(lmp->atom->line_flag, 0); + EXPECT_EQ(lmp->atom->tri_flag, 0); + EXPECT_EQ(lmp->atom->body_flag, 0); + EXPECT_EQ(lmp->atom->peri_flag, 0); + EXPECT_EQ(lmp->atom->electron_flag, 0); + EXPECT_EQ(lmp->atom->wavepacket_flag, 0); + EXPECT_EQ(lmp->atom->sph_flag, 0); + EXPECT_EQ(lmp->atom->molecule_flag, 1); + EXPECT_EQ(lmp->atom->molindex_flag, 0); + EXPECT_EQ(lmp->atom->molatom_flag, 0); + EXPECT_EQ(lmp->atom->q_flag, 0); + EXPECT_EQ(lmp->atom->mu_flag, 0); + EXPECT_EQ(lmp->atom->rmass_flag, 0); + EXPECT_EQ(lmp->atom->radius_flag, 0); + EXPECT_EQ(lmp->atom->omega_flag, 0); + EXPECT_EQ(lmp->atom->torque_flag, 0); + EXPECT_EQ(lmp->atom->angmom_flag, 0); + EXPECT_EQ(lmp->atom->vfrac_flag, 0); + EXPECT_EQ(lmp->atom->spin_flag, 0); + EXPECT_EQ(lmp->atom->eradius_flag, 0); + EXPECT_EQ(lmp->atom->ervel_flag, 0); + EXPECT_EQ(lmp->atom->erforce_flag, 0); + EXPECT_EQ(lmp->atom->cs_flag, 0); + EXPECT_EQ(lmp->atom->csforce_flag, 0); + EXPECT_EQ(lmp->atom->vforce_flag, 0); + EXPECT_EQ(lmp->atom->ervelforce_flag, 0); + EXPECT_EQ(lmp->atom->etag_flag, 0); + EXPECT_EQ(lmp->atom->rho_flag, 0); + EXPECT_EQ(lmp->atom->esph_flag, 0); + EXPECT_EQ(lmp->atom->cv_flag, 0); + EXPECT_EQ(lmp->atom->vest_flag, 0); + EXPECT_EQ(lmp->atom->dpd_flag, 0); + EXPECT_EQ(lmp->atom->edpd_flag, 0); + EXPECT_EQ(lmp->atom->tdpd_flag, 0); + EXPECT_EQ(lmp->atom->mesont_flag, 0); + EXPECT_EQ(lmp->atom->sp_flag, 0); + EXPECT_EQ(lmp->atom->x0_flag, 0); + EXPECT_EQ(lmp->atom->smd_flag, 0); + EXPECT_EQ(lmp->atom->damage_flag, 0); + EXPECT_EQ(lmp->atom->contact_radius_flag, 0); + EXPECT_EQ(lmp->atom->smd_data_9_flag, 0); + EXPECT_EQ(lmp->atom->smd_stress_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); + EXPECT_EQ(lmp->atom->pdscale, 1.0); + + EXPECT_NE(lmp->atom->tag, nullptr); + EXPECT_NE(lmp->atom->type, nullptr); + EXPECT_NE(lmp->atom->mask, nullptr); + EXPECT_NE(lmp->atom->image, nullptr); + EXPECT_NE(lmp->atom->x, nullptr); + EXPECT_NE(lmp->atom->v, nullptr); + EXPECT_NE(lmp->atom->f, nullptr); + EXPECT_EQ(lmp->atom->q, nullptr); + EXPECT_EQ(lmp->atom->mu, nullptr); + EXPECT_EQ(lmp->atom->omega, nullptr); + EXPECT_EQ(lmp->atom->angmom, nullptr); + EXPECT_EQ(lmp->atom->torque, nullptr); + EXPECT_EQ(lmp->atom->radius, nullptr); + EXPECT_EQ(lmp->atom->rmass, nullptr); + EXPECT_EQ(lmp->atom->ellipsoid, nullptr); + EXPECT_EQ(lmp->atom->line, nullptr); + EXPECT_EQ(lmp->atom->tri, nullptr); + EXPECT_EQ(lmp->atom->body, nullptr); + EXPECT_NE(lmp->atom->molecule, nullptr); + EXPECT_NE(lmp->atom->molindex, nullptr); + EXPECT_NE(lmp->atom->molatom, nullptr); + EXPECT_EQ(lmp->atom->num_bond, nullptr); + EXPECT_EQ(lmp->atom->bond_type, nullptr); + EXPECT_EQ(lmp->atom->bond_atom, nullptr); + EXPECT_EQ(lmp->atom->num_angle, nullptr); + EXPECT_EQ(lmp->atom->angle_type, nullptr); + EXPECT_EQ(lmp->atom->angle_atom1, nullptr); + EXPECT_EQ(lmp->atom->angle_atom2, nullptr); + EXPECT_EQ(lmp->atom->angle_atom3, nullptr); + EXPECT_EQ(lmp->atom->num_dihedral, nullptr); + EXPECT_EQ(lmp->atom->dihedral_type, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom1, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom2, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom3, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom4, nullptr); + EXPECT_EQ(lmp->atom->num_improper, nullptr); + EXPECT_EQ(lmp->atom->improper_type, nullptr); + EXPECT_EQ(lmp->atom->improper_atom1, nullptr); + EXPECT_EQ(lmp->atom->improper_atom2, nullptr); + EXPECT_EQ(lmp->atom->improper_atom3, nullptr); + EXPECT_EQ(lmp->atom->improper_atom4, nullptr); + EXPECT_EQ(lmp->atom->maxspecial, 1); + EXPECT_EQ(lmp->atom->nspecial, nullptr); + EXPECT_EQ(lmp->atom->special, nullptr); + EXPECT_EQ(lmp->atom->vfrac, nullptr); + EXPECT_EQ(lmp->atom->s0, nullptr); + EXPECT_EQ(lmp->atom->x0, nullptr); + EXPECT_EQ(lmp->atom->sp, nullptr); + EXPECT_EQ(lmp->atom->fm, nullptr); + EXPECT_EQ(lmp->atom->fm_long, nullptr); + EXPECT_EQ(lmp->atom->spin, nullptr); + EXPECT_EQ(lmp->atom->eradius, nullptr); + EXPECT_EQ(lmp->atom->ervel, nullptr); + EXPECT_EQ(lmp->atom->erforce, nullptr); + EXPECT_EQ(lmp->atom->ervelforce, nullptr); + EXPECT_EQ(lmp->atom->cs, nullptr); + EXPECT_EQ(lmp->atom->csforce, nullptr); + EXPECT_EQ(lmp->atom->vforce, nullptr); + EXPECT_EQ(lmp->atom->etag, nullptr); + EXPECT_EQ(lmp->atom->uCond, nullptr); + EXPECT_EQ(lmp->atom->uMech, nullptr); + EXPECT_EQ(lmp->atom->uChem, nullptr); + EXPECT_EQ(lmp->atom->uCG, nullptr); + EXPECT_EQ(lmp->atom->uCGnew, nullptr); + EXPECT_EQ(lmp->atom->duChem, nullptr); + EXPECT_EQ(lmp->atom->dpdTheta, nullptr); + EXPECT_EQ(lmp->atom->cc, nullptr); + EXPECT_EQ(lmp->atom->cc_flux, nullptr); + EXPECT_EQ(lmp->atom->edpd_temp, nullptr); + EXPECT_EQ(lmp->atom->edpd_flux, nullptr); + EXPECT_EQ(lmp->atom->edpd_cv, nullptr); + EXPECT_EQ(lmp->atom->length, nullptr); + EXPECT_EQ(lmp->atom->buckling, nullptr); + EXPECT_EQ(lmp->atom->bond_nt, nullptr); + EXPECT_EQ(lmp->atom->contact_radius, nullptr); + EXPECT_EQ(lmp->atom->smd_data_9, nullptr); + EXPECT_EQ(lmp->atom->smd_stress, nullptr); + EXPECT_EQ(lmp->atom->eff_plastic_strain, nullptr); + EXPECT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); + EXPECT_EQ(lmp->atom->damage, nullptr); + EXPECT_EQ(lmp->atom->rho, nullptr); + EXPECT_EQ(lmp->atom->drho, nullptr); + EXPECT_EQ(lmp->atom->esph, nullptr); + EXPECT_EQ(lmp->atom->desph, nullptr); + EXPECT_EQ(lmp->atom->cv, nullptr); + EXPECT_EQ(lmp->atom->vest, nullptr); + EXPECT_EQ(lmp->atom->nmolecule, 2); + EXPECT_NE(lmp->atom->molecules, nullptr); + EXPECT_EQ(lmp->atom->nivector, 0); + EXPECT_EQ(lmp->atom->ndvector, 0); + EXPECT_EQ(lmp->atom->iname, nullptr); + EXPECT_EQ(lmp->atom->dname, nullptr); + EXPECT_EQ(lmp->atom->mass, nullptr); + EXPECT_EQ(lmp->atom->mass_setflag, nullptr); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + EXPECT_EQ(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->map_style, 3); + EXPECT_EQ(lmp->atom->map_user, 0); + EXPECT_EQ(lmp->atom->map_tag_max, -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); + lmp->input->one("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); + lmp->input->one("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); + lmp->input->one("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); + lmp->input->one("create_atoms 3 single 2.0 -2.0 0.1"); + lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); + lmp->input->one("create_atoms 4 single 2.0 -2.0 2.1"); + lmp->input->one("mass 1 16.0"); + lmp->input->one("mass 2 1.0"); + lmp->input->one("mass 3 12.0"); + lmp->input->one("mass 4 16.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("bond_coeff 1 1.0"); + lmp->input->one("bond_coeff 2 1.16"); + lmp->input->one("angle_style zero"); + lmp->input->one("angle_coeff * 109.0"); + lmp->input->one("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nellipsoids, 0); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + + EXPECT_NE(lmp->atom->mass, nullptr); + EXPECT_NE(lmp->atom->mass_setflag, nullptr); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("write_data test_atom_styles.data"); + lmp->input->one("clear"); + lmp->input->one("units real"); + lmp->input->one("newton off"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style template twomols"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("angle_style zero"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + auto molecule = lmp->atom->molecule; + auto molindex = lmp->atom->molindex; + auto molatom = lmp->atom->molatom; + + EXPECT_EQ(molecule[GETIDX(1)], 1); + EXPECT_EQ(molecule[GETIDX(2)], 1); + EXPECT_EQ(molecule[GETIDX(3)], 1); + EXPECT_EQ(molecule[GETIDX(4)], 2); + EXPECT_EQ(molecule[GETIDX(5)], 2); + EXPECT_EQ(molecule[GETIDX(6)], 2); + EXPECT_EQ(molecule[GETIDX(7)], 3); + EXPECT_EQ(molecule[GETIDX(8)], 3); + EXPECT_EQ(molecule[GETIDX(9)], 3); + EXPECT_EQ(molecule[GETIDX(10)], 0); + EXPECT_EQ(molecule[GETIDX(11)], 0); + EXPECT_EQ(molecule[GETIDX(12)], 0); + EXPECT_EQ(molindex[GETIDX(1)], 0); + EXPECT_EQ(molindex[GETIDX(2)], 0); + EXPECT_EQ(molindex[GETIDX(3)], 0); + EXPECT_EQ(molindex[GETIDX(4)], 0); + EXPECT_EQ(molindex[GETIDX(5)], 0); + EXPECT_EQ(molindex[GETIDX(6)], 0); + EXPECT_EQ(molindex[GETIDX(7)], 0); + EXPECT_EQ(molindex[GETIDX(8)], 0); + EXPECT_EQ(molindex[GETIDX(9)], 0); + EXPECT_EQ(molindex[GETIDX(10)], -1); + EXPECT_EQ(molindex[GETIDX(11)], -1); + EXPECT_EQ(molindex[GETIDX(12)], -1); + EXPECT_EQ(molatom[GETIDX(1)], 0); + EXPECT_EQ(molatom[GETIDX(2)], 1); + EXPECT_EQ(molatom[GETIDX(3)], 2); + EXPECT_EQ(molatom[GETIDX(4)], 0); + EXPECT_EQ(molatom[GETIDX(5)], 1); + EXPECT_EQ(molatom[GETIDX(6)], 2); + EXPECT_EQ(molatom[GETIDX(7)], 0); + EXPECT_EQ(molatom[GETIDX(8)], 1); + EXPECT_EQ(molatom[GETIDX(9)], 2); + EXPECT_EQ(molatom[GETIDX(10)], -1); + EXPECT_EQ(molatom[GETIDX(11)], -1); + EXPECT_EQ(molatom[GETIDX(12)], -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("units real"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style template twomols"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("angle_style zero"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + + EXPECT_EQ(molindex[GETIDX(1)], 0); + EXPECT_EQ(molindex[GETIDX(2)], 0); + EXPECT_EQ(molindex[GETIDX(3)], 0); + EXPECT_EQ(molindex[GETIDX(4)], 0); + EXPECT_EQ(molindex[GETIDX(5)], 0); + EXPECT_EQ(molindex[GETIDX(6)], 0); + EXPECT_EQ(molindex[GETIDX(7)], 0); + EXPECT_EQ(molindex[GETIDX(8)], 0); + EXPECT_EQ(molindex[GETIDX(9)], 0); + EXPECT_EQ(molindex[GETIDX(10)], -1); + EXPECT_EQ(molindex[GETIDX(11)], -1); + EXPECT_EQ(molindex[GETIDX(12)], -1); + EXPECT_EQ(molatom[GETIDX(1)], 0); + EXPECT_EQ(molatom[GETIDX(2)], 1); + EXPECT_EQ(molatom[GETIDX(3)], 2); + EXPECT_EQ(molatom[GETIDX(4)], 0); + EXPECT_EQ(molatom[GETIDX(5)], 1); + EXPECT_EQ(molatom[GETIDX(6)], 2); + EXPECT_EQ(molatom[GETIDX(7)], 0); + EXPECT_EQ(molatom[GETIDX(8)], 1); + EXPECT_EQ(molatom[GETIDX(9)], 2); + EXPECT_EQ(molatom[GETIDX(10)], -1); + EXPECT_EQ(molatom[GETIDX(11)], -1); + EXPECT_EQ(molatom[GETIDX(12)], -1); + + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto type = lmp->atom->type; + + EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON); + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(7)], 1); + EXPECT_EQ(type[GETIDX(8)], 2); + EXPECT_EQ(type[GETIDX(9)], 2); + EXPECT_EQ(type[GETIDX(10)], 3); + EXPECT_EQ(type[GETIDX(11)], 3); + EXPECT_EQ(type[GETIDX(12)], 4); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group two id 7:10"); + lmp->input->one("delete_atoms group two compress no"); + lmp->input->one("write_restart test_atom_styles.restart"); + lmp->input->one("clear"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("read_restart test_atom_styles.restart"); + // FIXME. + // lmp->input->one("replicate 1 1 2 bbox"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 8); + EXPECT_EQ(lmp->atom->nlocal, 8); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->q_flag, 0); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_EQ(lmp->atom->tag_consecutive(), 0); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + type = lmp->atom->type; + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(11)], 3); + EXPECT_EQ(type[GETIDX(12)], 4); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_atom_ids"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_tag_max, 8); + + type = lmp->atom->type; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(7)], 4); + EXPECT_EQ(type[GETIDX(8)], 3); +} + +TEST_F(AtomStyleTest, template_charge) +{ + if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); + create_molecule_files(); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style hybrid template twomols charge"); + lmp->input->one("newton on"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto hybrid = (AtomVecHybrid *)lmp->atom->avec; + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_EQ(hybrid->nstyles, 2); + ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); + ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_NE(hybrid->styles[0], nullptr); + ASSERT_NE(hybrid->styles[1], nullptr); + + EXPECT_EQ(lmp->atom->natoms, 0); + EXPECT_EQ(lmp->atom->nlocal, 0); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_EQ(lmp->atom->nmax, 1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->nellipsoids, 0); + EXPECT_EQ(lmp->atom->nlines, 0); + EXPECT_EQ(lmp->atom->ntris, 0); + EXPECT_EQ(lmp->atom->nbodies, 0); + EXPECT_EQ(lmp->atom->nbonds, 0); + EXPECT_EQ(lmp->atom->nangles, 0); + EXPECT_EQ(lmp->atom->ndihedrals, 0); + EXPECT_EQ(lmp->atom->nimpropers, 0); + EXPECT_EQ(lmp->atom->ntypes, 0); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->ndihedraltypes, 0); + EXPECT_EQ(lmp->atom->nimpropertypes, 0); + EXPECT_EQ(lmp->atom->bond_per_atom, 0); + EXPECT_EQ(lmp->atom->angle_per_atom, 0); + EXPECT_EQ(lmp->atom->dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->improper_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_bond_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_angle_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_improper_per_atom, 0); + + EXPECT_EQ(lmp->atom->sphere_flag, 0); + EXPECT_EQ(lmp->atom->ellipsoid_flag, 0); + EXPECT_EQ(lmp->atom->line_flag, 0); + EXPECT_EQ(lmp->atom->tri_flag, 0); + EXPECT_EQ(lmp->atom->body_flag, 0); + EXPECT_EQ(lmp->atom->peri_flag, 0); + EXPECT_EQ(lmp->atom->electron_flag, 0); + EXPECT_EQ(lmp->atom->wavepacket_flag, 0); + EXPECT_EQ(lmp->atom->sph_flag, 0); + EXPECT_EQ(lmp->atom->molecule_flag, 1); + EXPECT_EQ(lmp->atom->molindex_flag, 0); + EXPECT_EQ(lmp->atom->molatom_flag, 0); + EXPECT_EQ(lmp->atom->q_flag, 1); + EXPECT_EQ(lmp->atom->mu_flag, 0); + EXPECT_EQ(lmp->atom->rmass_flag, 0); + EXPECT_EQ(lmp->atom->radius_flag, 0); + EXPECT_EQ(lmp->atom->omega_flag, 0); + EXPECT_EQ(lmp->atom->torque_flag, 0); + EXPECT_EQ(lmp->atom->angmom_flag, 0); + EXPECT_EQ(lmp->atom->vfrac_flag, 0); + EXPECT_EQ(lmp->atom->spin_flag, 0); + EXPECT_EQ(lmp->atom->eradius_flag, 0); + EXPECT_EQ(lmp->atom->ervel_flag, 0); + EXPECT_EQ(lmp->atom->erforce_flag, 0); + EXPECT_EQ(lmp->atom->cs_flag, 0); + EXPECT_EQ(lmp->atom->csforce_flag, 0); + EXPECT_EQ(lmp->atom->vforce_flag, 0); + EXPECT_EQ(lmp->atom->ervelforce_flag, 0); + EXPECT_EQ(lmp->atom->etag_flag, 0); + EXPECT_EQ(lmp->atom->rho_flag, 0); + EXPECT_EQ(lmp->atom->esph_flag, 0); + EXPECT_EQ(lmp->atom->cv_flag, 0); + EXPECT_EQ(lmp->atom->vest_flag, 0); + EXPECT_EQ(lmp->atom->dpd_flag, 0); + EXPECT_EQ(lmp->atom->edpd_flag, 0); + EXPECT_EQ(lmp->atom->tdpd_flag, 0); + EXPECT_EQ(lmp->atom->mesont_flag, 0); + EXPECT_EQ(lmp->atom->sp_flag, 0); + EXPECT_EQ(lmp->atom->x0_flag, 0); + EXPECT_EQ(lmp->atom->smd_flag, 0); + EXPECT_EQ(lmp->atom->damage_flag, 0); + EXPECT_EQ(lmp->atom->contact_radius_flag, 0); + EXPECT_EQ(lmp->atom->smd_data_9_flag, 0); + EXPECT_EQ(lmp->atom->smd_stress_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); + EXPECT_EQ(lmp->atom->pdscale, 1.0); + + EXPECT_NE(lmp->atom->tag, nullptr); + EXPECT_NE(lmp->atom->type, nullptr); + EXPECT_NE(lmp->atom->mask, nullptr); + EXPECT_NE(lmp->atom->image, nullptr); + EXPECT_NE(lmp->atom->x, nullptr); + EXPECT_NE(lmp->atom->v, nullptr); + EXPECT_NE(lmp->atom->f, nullptr); + EXPECT_NE(lmp->atom->q, nullptr); + EXPECT_EQ(lmp->atom->mu, nullptr); + EXPECT_EQ(lmp->atom->omega, nullptr); + EXPECT_EQ(lmp->atom->angmom, nullptr); + EXPECT_EQ(lmp->atom->torque, nullptr); + EXPECT_EQ(lmp->atom->radius, nullptr); + EXPECT_EQ(lmp->atom->rmass, nullptr); + EXPECT_EQ(lmp->atom->ellipsoid, nullptr); + EXPECT_EQ(lmp->atom->line, nullptr); + EXPECT_EQ(lmp->atom->tri, nullptr); + EXPECT_EQ(lmp->atom->body, nullptr); + EXPECT_NE(lmp->atom->molecule, nullptr); + EXPECT_NE(lmp->atom->molindex, nullptr); + EXPECT_NE(lmp->atom->molatom, nullptr); + EXPECT_EQ(lmp->atom->num_bond, nullptr); + EXPECT_EQ(lmp->atom->bond_type, nullptr); + EXPECT_EQ(lmp->atom->bond_atom, nullptr); + EXPECT_EQ(lmp->atom->num_angle, nullptr); + EXPECT_EQ(lmp->atom->angle_type, nullptr); + EXPECT_EQ(lmp->atom->angle_atom1, nullptr); + EXPECT_EQ(lmp->atom->angle_atom2, nullptr); + EXPECT_EQ(lmp->atom->angle_atom3, nullptr); + EXPECT_EQ(lmp->atom->num_dihedral, nullptr); + EXPECT_EQ(lmp->atom->dihedral_type, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom1, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom2, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom3, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom4, nullptr); + EXPECT_EQ(lmp->atom->num_improper, nullptr); + EXPECT_EQ(lmp->atom->improper_type, nullptr); + EXPECT_EQ(lmp->atom->improper_atom1, nullptr); + EXPECT_EQ(lmp->atom->improper_atom2, nullptr); + EXPECT_EQ(lmp->atom->improper_atom3, nullptr); + EXPECT_EQ(lmp->atom->improper_atom4, nullptr); + EXPECT_EQ(lmp->atom->maxspecial, 1); + EXPECT_EQ(lmp->atom->nspecial, nullptr); + EXPECT_EQ(lmp->atom->special, nullptr); + EXPECT_EQ(lmp->atom->vfrac, nullptr); + EXPECT_EQ(lmp->atom->s0, nullptr); + EXPECT_EQ(lmp->atom->x0, nullptr); + EXPECT_EQ(lmp->atom->sp, nullptr); + EXPECT_EQ(lmp->atom->fm, nullptr); + EXPECT_EQ(lmp->atom->fm_long, nullptr); + EXPECT_EQ(lmp->atom->spin, nullptr); + EXPECT_EQ(lmp->atom->eradius, nullptr); + EXPECT_EQ(lmp->atom->ervel, nullptr); + EXPECT_EQ(lmp->atom->erforce, nullptr); + EXPECT_EQ(lmp->atom->ervelforce, nullptr); + EXPECT_EQ(lmp->atom->cs, nullptr); + EXPECT_EQ(lmp->atom->csforce, nullptr); + EXPECT_EQ(lmp->atom->vforce, nullptr); + EXPECT_EQ(lmp->atom->etag, nullptr); + EXPECT_EQ(lmp->atom->uCond, nullptr); + EXPECT_EQ(lmp->atom->uMech, nullptr); + EXPECT_EQ(lmp->atom->uChem, nullptr); + EXPECT_EQ(lmp->atom->uCG, nullptr); + EXPECT_EQ(lmp->atom->uCGnew, nullptr); + EXPECT_EQ(lmp->atom->duChem, nullptr); + EXPECT_EQ(lmp->atom->dpdTheta, nullptr); + EXPECT_EQ(lmp->atom->cc, nullptr); + EXPECT_EQ(lmp->atom->cc_flux, nullptr); + EXPECT_EQ(lmp->atom->edpd_temp, nullptr); + EXPECT_EQ(lmp->atom->edpd_flux, nullptr); + EXPECT_EQ(lmp->atom->edpd_cv, nullptr); + EXPECT_EQ(lmp->atom->length, nullptr); + EXPECT_EQ(lmp->atom->buckling, nullptr); + EXPECT_EQ(lmp->atom->bond_nt, nullptr); + EXPECT_EQ(lmp->atom->contact_radius, nullptr); + EXPECT_EQ(lmp->atom->smd_data_9, nullptr); + EXPECT_EQ(lmp->atom->smd_stress, nullptr); + EXPECT_EQ(lmp->atom->eff_plastic_strain, nullptr); + EXPECT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); + EXPECT_EQ(lmp->atom->damage, nullptr); + EXPECT_EQ(lmp->atom->rho, nullptr); + EXPECT_EQ(lmp->atom->drho, nullptr); + EXPECT_EQ(lmp->atom->esph, nullptr); + EXPECT_EQ(lmp->atom->desph, nullptr); + EXPECT_EQ(lmp->atom->cv, nullptr); + EXPECT_EQ(lmp->atom->vest, nullptr); + EXPECT_EQ(lmp->atom->nmolecule, 2); + EXPECT_NE(lmp->atom->molecules, nullptr); + EXPECT_EQ(lmp->atom->nivector, 0); + EXPECT_EQ(lmp->atom->ndvector, 0); + EXPECT_EQ(lmp->atom->iname, nullptr); + EXPECT_EQ(lmp->atom->dname, nullptr); + EXPECT_EQ(lmp->atom->mass, nullptr); + EXPECT_EQ(lmp->atom->mass_setflag, nullptr); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + EXPECT_EQ(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->map_style, 3); + EXPECT_EQ(lmp->atom->map_user, 0); + EXPECT_EQ(lmp->atom->map_tag_max, -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); + lmp->input->one("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); + lmp->input->one("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); + lmp->input->one("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); + lmp->input->one("create_atoms 3 single 2.0 -2.0 0.1"); + lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); + lmp->input->one("create_atoms 4 single 2.0 -2.0 2.1"); + lmp->input->one("mass 1 16.0"); + lmp->input->one("mass 2 1.0"); + lmp->input->one("mass 3 12.0"); + lmp->input->one("mass 4 16.0"); + lmp->input->one("set atom 10 charge 0.7"); + lmp->input->one("set atom 11 charge -0.35"); + lmp->input->one("set atom 12 charge -0.35"); + lmp->input->one("bond_style zero"); + lmp->input->one("bond_coeff 1 1.0"); + lmp->input->one("bond_coeff 2 1.16"); + lmp->input->one("angle_style zero"); + lmp->input->one("angle_coeff * 109.0"); + lmp->input->one("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_NE(lmp->atom->avec, nullptr); + hybrid = (AtomVecHybrid *)lmp->atom->avec; + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_EQ(hybrid->nstyles, 2); + ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); + ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge")); + ASSERT_NE(hybrid->styles[0], nullptr); + ASSERT_NE(hybrid->styles[1], nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nellipsoids, 0); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->q_flag, 1); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + + EXPECT_NE(lmp->atom->mass, nullptr); + EXPECT_NE(lmp->atom->mass_setflag, nullptr); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("write_data test_atom_styles.data"); + lmp->input->one("clear"); + lmp->input->one("units real"); + lmp->input->one("newton off"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style hybrid template twomols charge"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("angle_style zero"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + EXPECT_NE(lmp->atom->avec, nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + auto molecule = lmp->atom->molecule; + auto molindex = lmp->atom->molindex; + auto molatom = lmp->atom->molatom; + + EXPECT_EQ(molecule[GETIDX(1)], 1); + EXPECT_EQ(molecule[GETIDX(2)], 1); + EXPECT_EQ(molecule[GETIDX(3)], 1); + EXPECT_EQ(molecule[GETIDX(4)], 2); + EXPECT_EQ(molecule[GETIDX(5)], 2); + EXPECT_EQ(molecule[GETIDX(6)], 2); + EXPECT_EQ(molecule[GETIDX(7)], 3); + EXPECT_EQ(molecule[GETIDX(8)], 3); + EXPECT_EQ(molecule[GETIDX(9)], 3); + EXPECT_EQ(molecule[GETIDX(10)], 0); + EXPECT_EQ(molecule[GETIDX(11)], 0); + EXPECT_EQ(molecule[GETIDX(12)], 0); + EXPECT_EQ(molindex[GETIDX(1)], 0); + EXPECT_EQ(molindex[GETIDX(2)], 0); + EXPECT_EQ(molindex[GETIDX(3)], 0); + EXPECT_EQ(molindex[GETIDX(4)], 0); + EXPECT_EQ(molindex[GETIDX(5)], 0); + EXPECT_EQ(molindex[GETIDX(6)], 0); + EXPECT_EQ(molindex[GETIDX(7)], 0); + EXPECT_EQ(molindex[GETIDX(8)], 0); + EXPECT_EQ(molindex[GETIDX(9)], 0); + EXPECT_EQ(molindex[GETIDX(10)], -1); + EXPECT_EQ(molindex[GETIDX(11)], -1); + EXPECT_EQ(molindex[GETIDX(12)], -1); + EXPECT_EQ(molatom[GETIDX(1)], 0); + EXPECT_EQ(molatom[GETIDX(2)], 1); + EXPECT_EQ(molatom[GETIDX(3)], 2); + EXPECT_EQ(molatom[GETIDX(4)], 0); + EXPECT_EQ(molatom[GETIDX(5)], 1); + EXPECT_EQ(molatom[GETIDX(6)], 2); + EXPECT_EQ(molatom[GETIDX(7)], 0); + EXPECT_EQ(molatom[GETIDX(8)], 1); + EXPECT_EQ(molatom[GETIDX(9)], 2); + EXPECT_EQ(molatom[GETIDX(10)], -1); + EXPECT_EQ(molatom[GETIDX(11)], -1); + EXPECT_EQ(molatom[GETIDX(12)], -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("units real"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style hybrid template twomols charge"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("angle_style zero"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + EXPECT_NE(lmp->atom->avec, nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + + EXPECT_EQ(molindex[GETIDX(1)], 0); + EXPECT_EQ(molindex[GETIDX(2)], 0); + EXPECT_EQ(molindex[GETIDX(3)], 0); + EXPECT_EQ(molindex[GETIDX(4)], 0); + EXPECT_EQ(molindex[GETIDX(5)], 0); + EXPECT_EQ(molindex[GETIDX(6)], 0); + EXPECT_EQ(molindex[GETIDX(7)], 0); + EXPECT_EQ(molindex[GETIDX(8)], 0); + EXPECT_EQ(molindex[GETIDX(9)], 0); + EXPECT_EQ(molindex[GETIDX(10)], -1); + EXPECT_EQ(molindex[GETIDX(11)], -1); + EXPECT_EQ(molindex[GETIDX(12)], -1); + EXPECT_EQ(molatom[GETIDX(1)], 0); + EXPECT_EQ(molatom[GETIDX(2)], 1); + EXPECT_EQ(molatom[GETIDX(3)], 2); + EXPECT_EQ(molatom[GETIDX(4)], 0); + EXPECT_EQ(molatom[GETIDX(5)], 1); + EXPECT_EQ(molatom[GETIDX(6)], 2); + EXPECT_EQ(molatom[GETIDX(7)], 0); + EXPECT_EQ(molatom[GETIDX(8)], 1); + EXPECT_EQ(molatom[GETIDX(9)], 2); + EXPECT_EQ(molatom[GETIDX(10)], -1); + EXPECT_EQ(molatom[GETIDX(11)], -1); + EXPECT_EQ(molatom[GETIDX(12)], -1); + + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto type = lmp->atom->type; + auto q = lmp->atom->q; + + EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON); + EXPECT_NEAR(q[GETIDX(1)], -0.8472, EPSILON); + EXPECT_NEAR(q[GETIDX(2)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(3)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(4)], -0.8472, EPSILON); + EXPECT_NEAR(q[GETIDX(5)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(6)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(7)], -0.8472, EPSILON); + EXPECT_NEAR(q[GETIDX(8)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(9)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(10)], 0.7, EPSILON); + EXPECT_NEAR(q[GETIDX(11)], -0.35, EPSILON); + EXPECT_NEAR(q[GETIDX(12)], -0.35, EPSILON); + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(7)], 1); + EXPECT_EQ(type[GETIDX(8)], 2); + EXPECT_EQ(type[GETIDX(9)], 2); + EXPECT_EQ(type[GETIDX(10)], 3); + EXPECT_EQ(type[GETIDX(11)], 3); + EXPECT_EQ(type[GETIDX(12)], 4); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group two id 7:10"); + lmp->input->one("delete_atoms group two compress no"); + lmp->input->one("write_restart test_atom_styles.restart"); + lmp->input->one("clear"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("read_restart test_atom_styles.restart"); + // FIXME. + // lmp->input->one("replicate 1 1 2 bbox"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 8); + EXPECT_EQ(lmp->atom->nlocal, 8); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_EQ(lmp->atom->tag_consecutive(), 0); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + type = lmp->atom->type; + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(11)], 3); + EXPECT_EQ(type[GETIDX(12)], 4); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_atom_ids"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_tag_max, 8); + + type = lmp->atom->type; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(7)], 4); + EXPECT_EQ(type[GETIDX(8)], 3); +} + TEST_F(AtomStyleTest, bond) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); From c7b39283b1067a103450535a2d70b8f17870fe26 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 29 Oct 2020 05:58:39 -0400 Subject: [PATCH 101/195] need to transfer molecule templates when using "replicate" --- src/replicate.cpp | 27 ++++++++++++++++++++------- 1 file changed, 20 insertions(+), 7 deletions(-) diff --git a/src/replicate.cpp b/src/replicate.cpp index 7a8b5d28c2..296e099208 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -43,9 +43,6 @@ void Replicate::command(int narg, char **arg) error->all(FLERR,"Replicate command before simulation box is defined"); if (narg < 3 || narg > 4) error->all(FLERR,"Illegal replicate command"); - if (atom->molecular == Atom::TEMPLATE) - error->all(FLERR,"Cannot use replicate command with atom style template"); - int me = comm->me; int nprocs = comm->nprocs; @@ -162,6 +159,20 @@ void Replicate::command(int narg, char **arg) else atom = new Atom(lmp); atom->settings(old); + + // transfer molecule templates. needs to be done early for atom style template + + if (old->nmolecule) { + atom->molecules = (Molecule **) memory->smalloc((old->nmolecule)*sizeof(Molecule *), + "atom::molecules"); + atom->nmolecule = old->nmolecule; + for (int i = 0; i < old->nmolecule; ++i) + atom->molecules[i] = old->molecules[i]; + memory->sfree(old->molecules); + old->molecules = nullptr; + old->nmolecule = 0; + } + atom->create_avec(old->atom_style,old->avec->nargcopy,old->avec->argcopy,0); // check that new system will not be too large @@ -749,17 +760,19 @@ void Replicate::command(int narg, char **arg) error->all(FLERR,"Replicate did not assign all atoms correctly"); if (me == 0) { + const char *molstyle = ""; + if (atom->molecular == Atom::TEMPLATE) molstyle = "template "; if (atom->nbonds) { - utils::logmesg(lmp,fmt::format(" {} bonds\n",atom->nbonds)); + utils::logmesg(lmp,fmt::format(" {} {}bonds\n",atom->nbonds,molstyle)); } if (atom->nangles) { - utils::logmesg(lmp,fmt::format(" {} angles\n",atom->nangles)); + utils::logmesg(lmp,fmt::format(" {} {}angles\n",atom->nangles,molstyle)); } if (atom->ndihedrals) { - utils::logmesg(lmp,fmt::format(" {} dihedrals\n",atom->ndihedrals)); + utils::logmesg(lmp,fmt::format(" {} {}dihedrals\n",atom->ndihedrals,molstyle)); } if (atom->nimpropers) { - utils::logmesg(lmp,fmt::format(" {} impropers\n",atom->nimpropers)); + utils::logmesg(lmp,fmt::format(" {} {}impropers\n",atom->nimpropers,molstyle)); } } From f2b9db0de42227abbfbc3a2588a145762ceeb520 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 29 Oct 2020 06:21:54 -0400 Subject: [PATCH 102/195] update atom style tester to test replicate for atom style template --- unittest/formats/test_atom_styles.cpp | 1544 ++++++++++++++----------- 1 file changed, 842 insertions(+), 702 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 2dcefab6dd..0bc4833fea 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -3480,193 +3480,193 @@ TEST_F(AtomStyleTest, template) lmp->input->one("atom_style template twomols"); lmp->input->one("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - EXPECT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 0); - EXPECT_EQ(lmp->atom->nlocal, 0); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_EQ(lmp->atom->nmax, 1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->nellipsoids, 0); - EXPECT_EQ(lmp->atom->nlines, 0); - EXPECT_EQ(lmp->atom->ntris, 0); - EXPECT_EQ(lmp->atom->nbodies, 0); - EXPECT_EQ(lmp->atom->nbonds, 0); - EXPECT_EQ(lmp->atom->nangles, 0); - EXPECT_EQ(lmp->atom->ndihedrals, 0); - EXPECT_EQ(lmp->atom->nimpropers, 0); - EXPECT_EQ(lmp->atom->ntypes, 0); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->ndihedraltypes, 0); - EXPECT_EQ(lmp->atom->nimpropertypes, 0); - EXPECT_EQ(lmp->atom->bond_per_atom, 0); - EXPECT_EQ(lmp->atom->angle_per_atom, 0); - EXPECT_EQ(lmp->atom->dihedral_per_atom, 0); - EXPECT_EQ(lmp->atom->improper_per_atom, 0); - EXPECT_EQ(lmp->atom->extra_bond_per_atom, 0); - EXPECT_EQ(lmp->atom->extra_angle_per_atom, 0); - EXPECT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - EXPECT_EQ(lmp->atom->extra_improper_per_atom, 0); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 0); + ASSERT_EQ(lmp->atom->nlocal, 0); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_EQ(lmp->atom->nmax, 1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->nellipsoids, 0); + ASSERT_EQ(lmp->atom->nlines, 0); + ASSERT_EQ(lmp->atom->ntris, 0); + ASSERT_EQ(lmp->atom->nbodies, 0); + ASSERT_EQ(lmp->atom->nbonds, 0); + ASSERT_EQ(lmp->atom->nangles, 0); + ASSERT_EQ(lmp->atom->ndihedrals, 0); + ASSERT_EQ(lmp->atom->nimpropers, 0); + ASSERT_EQ(lmp->atom->ntypes, 0); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->ndihedraltypes, 0); + ASSERT_EQ(lmp->atom->nimpropertypes, 0); + ASSERT_EQ(lmp->atom->bond_per_atom, 0); + ASSERT_EQ(lmp->atom->angle_per_atom, 0); + ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); + ASSERT_EQ(lmp->atom->improper_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - EXPECT_EQ(lmp->atom->sphere_flag, 0); - EXPECT_EQ(lmp->atom->ellipsoid_flag, 0); - EXPECT_EQ(lmp->atom->line_flag, 0); - EXPECT_EQ(lmp->atom->tri_flag, 0); - EXPECT_EQ(lmp->atom->body_flag, 0); - EXPECT_EQ(lmp->atom->peri_flag, 0); - EXPECT_EQ(lmp->atom->electron_flag, 0); - EXPECT_EQ(lmp->atom->wavepacket_flag, 0); - EXPECT_EQ(lmp->atom->sph_flag, 0); - EXPECT_EQ(lmp->atom->molecule_flag, 1); - EXPECT_EQ(lmp->atom->molindex_flag, 0); - EXPECT_EQ(lmp->atom->molatom_flag, 0); - EXPECT_EQ(lmp->atom->q_flag, 0); - EXPECT_EQ(lmp->atom->mu_flag, 0); - EXPECT_EQ(lmp->atom->rmass_flag, 0); - EXPECT_EQ(lmp->atom->radius_flag, 0); - EXPECT_EQ(lmp->atom->omega_flag, 0); - EXPECT_EQ(lmp->atom->torque_flag, 0); - EXPECT_EQ(lmp->atom->angmom_flag, 0); - EXPECT_EQ(lmp->atom->vfrac_flag, 0); - EXPECT_EQ(lmp->atom->spin_flag, 0); - EXPECT_EQ(lmp->atom->eradius_flag, 0); - EXPECT_EQ(lmp->atom->ervel_flag, 0); - EXPECT_EQ(lmp->atom->erforce_flag, 0); - EXPECT_EQ(lmp->atom->cs_flag, 0); - EXPECT_EQ(lmp->atom->csforce_flag, 0); - EXPECT_EQ(lmp->atom->vforce_flag, 0); - EXPECT_EQ(lmp->atom->ervelforce_flag, 0); - EXPECT_EQ(lmp->atom->etag_flag, 0); - EXPECT_EQ(lmp->atom->rho_flag, 0); - EXPECT_EQ(lmp->atom->esph_flag, 0); - EXPECT_EQ(lmp->atom->cv_flag, 0); - EXPECT_EQ(lmp->atom->vest_flag, 0); - EXPECT_EQ(lmp->atom->dpd_flag, 0); - EXPECT_EQ(lmp->atom->edpd_flag, 0); - EXPECT_EQ(lmp->atom->tdpd_flag, 0); - EXPECT_EQ(lmp->atom->mesont_flag, 0); - EXPECT_EQ(lmp->atom->sp_flag, 0); - EXPECT_EQ(lmp->atom->x0_flag, 0); - EXPECT_EQ(lmp->atom->smd_flag, 0); - EXPECT_EQ(lmp->atom->damage_flag, 0); - EXPECT_EQ(lmp->atom->contact_radius_flag, 0); - EXPECT_EQ(lmp->atom->smd_data_9_flag, 0); - EXPECT_EQ(lmp->atom->smd_stress_flag, 0); - EXPECT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - EXPECT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - EXPECT_EQ(lmp->atom->pdscale, 1.0); + ASSERT_EQ(lmp->atom->sphere_flag, 0); + ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); + ASSERT_EQ(lmp->atom->line_flag, 0); + ASSERT_EQ(lmp->atom->tri_flag, 0); + ASSERT_EQ(lmp->atom->body_flag, 0); + ASSERT_EQ(lmp->atom->peri_flag, 0); + ASSERT_EQ(lmp->atom->electron_flag, 0); + ASSERT_EQ(lmp->atom->wavepacket_flag, 0); + ASSERT_EQ(lmp->atom->sph_flag, 0); + ASSERT_EQ(lmp->atom->molecule_flag, 1); + ASSERT_EQ(lmp->atom->molindex_flag, 0); + ASSERT_EQ(lmp->atom->molatom_flag, 0); + ASSERT_EQ(lmp->atom->q_flag, 0); + ASSERT_EQ(lmp->atom->mu_flag, 0); + ASSERT_EQ(lmp->atom->rmass_flag, 0); + ASSERT_EQ(lmp->atom->radius_flag, 0); + ASSERT_EQ(lmp->atom->omega_flag, 0); + ASSERT_EQ(lmp->atom->torque_flag, 0); + ASSERT_EQ(lmp->atom->angmom_flag, 0); + ASSERT_EQ(lmp->atom->vfrac_flag, 0); + ASSERT_EQ(lmp->atom->spin_flag, 0); + ASSERT_EQ(lmp->atom->eradius_flag, 0); + ASSERT_EQ(lmp->atom->ervel_flag, 0); + ASSERT_EQ(lmp->atom->erforce_flag, 0); + ASSERT_EQ(lmp->atom->cs_flag, 0); + ASSERT_EQ(lmp->atom->csforce_flag, 0); + ASSERT_EQ(lmp->atom->vforce_flag, 0); + ASSERT_EQ(lmp->atom->ervelforce_flag, 0); + ASSERT_EQ(lmp->atom->etag_flag, 0); + ASSERT_EQ(lmp->atom->rho_flag, 0); + ASSERT_EQ(lmp->atom->esph_flag, 0); + ASSERT_EQ(lmp->atom->cv_flag, 0); + ASSERT_EQ(lmp->atom->vest_flag, 0); + ASSERT_EQ(lmp->atom->dpd_flag, 0); + ASSERT_EQ(lmp->atom->edpd_flag, 0); + ASSERT_EQ(lmp->atom->tdpd_flag, 0); + ASSERT_EQ(lmp->atom->mesont_flag, 0); + ASSERT_EQ(lmp->atom->sp_flag, 0); + ASSERT_EQ(lmp->atom->x0_flag, 0); + ASSERT_EQ(lmp->atom->smd_flag, 0); + ASSERT_EQ(lmp->atom->damage_flag, 0); + ASSERT_EQ(lmp->atom->contact_radius_flag, 0); + ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); + ASSERT_EQ(lmp->atom->smd_stress_flag, 0); + ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); + ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); + ASSERT_EQ(lmp->atom->pdscale, 1.0); - EXPECT_NE(lmp->atom->tag, nullptr); - EXPECT_NE(lmp->atom->type, nullptr); - EXPECT_NE(lmp->atom->mask, nullptr); - EXPECT_NE(lmp->atom->image, nullptr); - EXPECT_NE(lmp->atom->x, nullptr); - EXPECT_NE(lmp->atom->v, nullptr); - EXPECT_NE(lmp->atom->f, nullptr); - EXPECT_EQ(lmp->atom->q, nullptr); - EXPECT_EQ(lmp->atom->mu, nullptr); - EXPECT_EQ(lmp->atom->omega, nullptr); - EXPECT_EQ(lmp->atom->angmom, nullptr); - EXPECT_EQ(lmp->atom->torque, nullptr); - EXPECT_EQ(lmp->atom->radius, nullptr); - EXPECT_EQ(lmp->atom->rmass, nullptr); - EXPECT_EQ(lmp->atom->ellipsoid, nullptr); - EXPECT_EQ(lmp->atom->line, nullptr); - EXPECT_EQ(lmp->atom->tri, nullptr); - EXPECT_EQ(lmp->atom->body, nullptr); - EXPECT_NE(lmp->atom->molecule, nullptr); - EXPECT_NE(lmp->atom->molindex, nullptr); - EXPECT_NE(lmp->atom->molatom, nullptr); - EXPECT_EQ(lmp->atom->num_bond, nullptr); - EXPECT_EQ(lmp->atom->bond_type, nullptr); - EXPECT_EQ(lmp->atom->bond_atom, nullptr); - EXPECT_EQ(lmp->atom->num_angle, nullptr); - EXPECT_EQ(lmp->atom->angle_type, nullptr); - EXPECT_EQ(lmp->atom->angle_atom1, nullptr); - EXPECT_EQ(lmp->atom->angle_atom2, nullptr); - EXPECT_EQ(lmp->atom->angle_atom3, nullptr); - EXPECT_EQ(lmp->atom->num_dihedral, nullptr); - EXPECT_EQ(lmp->atom->dihedral_type, nullptr); - EXPECT_EQ(lmp->atom->dihedral_atom1, nullptr); - EXPECT_EQ(lmp->atom->dihedral_atom2, nullptr); - EXPECT_EQ(lmp->atom->dihedral_atom3, nullptr); - EXPECT_EQ(lmp->atom->dihedral_atom4, nullptr); - EXPECT_EQ(lmp->atom->num_improper, nullptr); - EXPECT_EQ(lmp->atom->improper_type, nullptr); - EXPECT_EQ(lmp->atom->improper_atom1, nullptr); - EXPECT_EQ(lmp->atom->improper_atom2, nullptr); - EXPECT_EQ(lmp->atom->improper_atom3, nullptr); - EXPECT_EQ(lmp->atom->improper_atom4, nullptr); - EXPECT_EQ(lmp->atom->maxspecial, 1); - EXPECT_EQ(lmp->atom->nspecial, nullptr); - EXPECT_EQ(lmp->atom->special, nullptr); - EXPECT_EQ(lmp->atom->vfrac, nullptr); - EXPECT_EQ(lmp->atom->s0, nullptr); - EXPECT_EQ(lmp->atom->x0, nullptr); - EXPECT_EQ(lmp->atom->sp, nullptr); - EXPECT_EQ(lmp->atom->fm, nullptr); - EXPECT_EQ(lmp->atom->fm_long, nullptr); - EXPECT_EQ(lmp->atom->spin, nullptr); - EXPECT_EQ(lmp->atom->eradius, nullptr); - EXPECT_EQ(lmp->atom->ervel, nullptr); - EXPECT_EQ(lmp->atom->erforce, nullptr); - EXPECT_EQ(lmp->atom->ervelforce, nullptr); - EXPECT_EQ(lmp->atom->cs, nullptr); - EXPECT_EQ(lmp->atom->csforce, nullptr); - EXPECT_EQ(lmp->atom->vforce, nullptr); - EXPECT_EQ(lmp->atom->etag, nullptr); - EXPECT_EQ(lmp->atom->uCond, nullptr); - EXPECT_EQ(lmp->atom->uMech, nullptr); - EXPECT_EQ(lmp->atom->uChem, nullptr); - EXPECT_EQ(lmp->atom->uCG, nullptr); - EXPECT_EQ(lmp->atom->uCGnew, nullptr); - EXPECT_EQ(lmp->atom->duChem, nullptr); - EXPECT_EQ(lmp->atom->dpdTheta, nullptr); - EXPECT_EQ(lmp->atom->cc, nullptr); - EXPECT_EQ(lmp->atom->cc_flux, nullptr); - EXPECT_EQ(lmp->atom->edpd_temp, nullptr); - EXPECT_EQ(lmp->atom->edpd_flux, nullptr); - EXPECT_EQ(lmp->atom->edpd_cv, nullptr); - EXPECT_EQ(lmp->atom->length, nullptr); - EXPECT_EQ(lmp->atom->buckling, nullptr); - EXPECT_EQ(lmp->atom->bond_nt, nullptr); - EXPECT_EQ(lmp->atom->contact_radius, nullptr); - EXPECT_EQ(lmp->atom->smd_data_9, nullptr); - EXPECT_EQ(lmp->atom->smd_stress, nullptr); - EXPECT_EQ(lmp->atom->eff_plastic_strain, nullptr); - EXPECT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - EXPECT_EQ(lmp->atom->damage, nullptr); - EXPECT_EQ(lmp->atom->rho, nullptr); - EXPECT_EQ(lmp->atom->drho, nullptr); - EXPECT_EQ(lmp->atom->esph, nullptr); - EXPECT_EQ(lmp->atom->desph, nullptr); - EXPECT_EQ(lmp->atom->cv, nullptr); - EXPECT_EQ(lmp->atom->vest, nullptr); - EXPECT_EQ(lmp->atom->nmolecule, 2); - EXPECT_NE(lmp->atom->molecules, nullptr); - EXPECT_EQ(lmp->atom->nivector, 0); - EXPECT_EQ(lmp->atom->ndvector, 0); - EXPECT_EQ(lmp->atom->iname, nullptr); - EXPECT_EQ(lmp->atom->dname, nullptr); - EXPECT_EQ(lmp->atom->mass, nullptr); - EXPECT_EQ(lmp->atom->mass_setflag, nullptr); - EXPECT_EQ(lmp->atom->nextra_grow, 0); - EXPECT_EQ(lmp->atom->nextra_restart, 0); - EXPECT_EQ(lmp->atom->nextra_border, 0); - EXPECT_EQ(lmp->atom->nextra_grow_max, 0); - EXPECT_EQ(lmp->atom->nextra_restart_max, 0); - EXPECT_EQ(lmp->atom->nextra_border_max, 0); - EXPECT_EQ(lmp->atom->nextra_store, 0); - EXPECT_EQ(lmp->atom->extra_grow, nullptr); - EXPECT_EQ(lmp->atom->extra_restart, nullptr); - EXPECT_EQ(lmp->atom->extra_border, nullptr); - EXPECT_EQ(lmp->atom->extra, nullptr); - EXPECT_EQ(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->map_style, 3); - EXPECT_EQ(lmp->atom->map_user, 0); - EXPECT_EQ(lmp->atom->map_tag_max, -1); + ASSERT_NE(lmp->atom->tag, nullptr); + ASSERT_NE(lmp->atom->type, nullptr); + ASSERT_NE(lmp->atom->mask, nullptr); + ASSERT_NE(lmp->atom->image, nullptr); + ASSERT_NE(lmp->atom->x, nullptr); + ASSERT_NE(lmp->atom->v, nullptr); + ASSERT_NE(lmp->atom->f, nullptr); + ASSERT_EQ(lmp->atom->q, nullptr); + ASSERT_EQ(lmp->atom->mu, nullptr); + ASSERT_EQ(lmp->atom->omega, nullptr); + ASSERT_EQ(lmp->atom->angmom, nullptr); + ASSERT_EQ(lmp->atom->torque, nullptr); + ASSERT_EQ(lmp->atom->radius, nullptr); + ASSERT_EQ(lmp->atom->rmass, nullptr); + ASSERT_EQ(lmp->atom->ellipsoid, nullptr); + ASSERT_EQ(lmp->atom->line, nullptr); + ASSERT_EQ(lmp->atom->tri, nullptr); + ASSERT_EQ(lmp->atom->body, nullptr); + ASSERT_NE(lmp->atom->molecule, nullptr); + ASSERT_NE(lmp->atom->molindex, nullptr); + ASSERT_NE(lmp->atom->molatom, nullptr); + ASSERT_EQ(lmp->atom->num_bond, nullptr); + ASSERT_EQ(lmp->atom->bond_type, nullptr); + ASSERT_EQ(lmp->atom->bond_atom, nullptr); + ASSERT_EQ(lmp->atom->num_angle, nullptr); + ASSERT_EQ(lmp->atom->angle_type, nullptr); + ASSERT_EQ(lmp->atom->angle_atom1, nullptr); + ASSERT_EQ(lmp->atom->angle_atom2, nullptr); + ASSERT_EQ(lmp->atom->angle_atom3, nullptr); + ASSERT_EQ(lmp->atom->num_dihedral, nullptr); + ASSERT_EQ(lmp->atom->dihedral_type, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); + ASSERT_EQ(lmp->atom->num_improper, nullptr); + ASSERT_EQ(lmp->atom->improper_type, nullptr); + ASSERT_EQ(lmp->atom->improper_atom1, nullptr); + ASSERT_EQ(lmp->atom->improper_atom2, nullptr); + ASSERT_EQ(lmp->atom->improper_atom3, nullptr); + ASSERT_EQ(lmp->atom->improper_atom4, nullptr); + ASSERT_EQ(lmp->atom->maxspecial, 1); + ASSERT_EQ(lmp->atom->nspecial, nullptr); + ASSERT_EQ(lmp->atom->special, nullptr); + ASSERT_EQ(lmp->atom->vfrac, nullptr); + ASSERT_EQ(lmp->atom->s0, nullptr); + ASSERT_EQ(lmp->atom->x0, nullptr); + ASSERT_EQ(lmp->atom->sp, nullptr); + ASSERT_EQ(lmp->atom->fm, nullptr); + ASSERT_EQ(lmp->atom->fm_long, nullptr); + ASSERT_EQ(lmp->atom->spin, nullptr); + ASSERT_EQ(lmp->atom->eradius, nullptr); + ASSERT_EQ(lmp->atom->ervel, nullptr); + ASSERT_EQ(lmp->atom->erforce, nullptr); + ASSERT_EQ(lmp->atom->ervelforce, nullptr); + ASSERT_EQ(lmp->atom->cs, nullptr); + ASSERT_EQ(lmp->atom->csforce, nullptr); + ASSERT_EQ(lmp->atom->vforce, nullptr); + ASSERT_EQ(lmp->atom->etag, nullptr); + ASSERT_EQ(lmp->atom->uCond, nullptr); + ASSERT_EQ(lmp->atom->uMech, nullptr); + ASSERT_EQ(lmp->atom->uChem, nullptr); + ASSERT_EQ(lmp->atom->uCG, nullptr); + ASSERT_EQ(lmp->atom->uCGnew, nullptr); + ASSERT_EQ(lmp->atom->duChem, nullptr); + ASSERT_EQ(lmp->atom->dpdTheta, nullptr); + ASSERT_EQ(lmp->atom->cc, nullptr); + ASSERT_EQ(lmp->atom->cc_flux, nullptr); + ASSERT_EQ(lmp->atom->edpd_temp, nullptr); + ASSERT_EQ(lmp->atom->edpd_flux, nullptr); + ASSERT_EQ(lmp->atom->edpd_cv, nullptr); + ASSERT_EQ(lmp->atom->length, nullptr); + ASSERT_EQ(lmp->atom->buckling, nullptr); + ASSERT_EQ(lmp->atom->bond_nt, nullptr); + ASSERT_EQ(lmp->atom->contact_radius, nullptr); + ASSERT_EQ(lmp->atom->smd_data_9, nullptr); + ASSERT_EQ(lmp->atom->smd_stress, nullptr); + ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); + ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); + ASSERT_EQ(lmp->atom->damage, nullptr); + ASSERT_EQ(lmp->atom->rho, nullptr); + ASSERT_EQ(lmp->atom->drho, nullptr); + ASSERT_EQ(lmp->atom->esph, nullptr); + ASSERT_EQ(lmp->atom->desph, nullptr); + ASSERT_EQ(lmp->atom->cv, nullptr); + ASSERT_EQ(lmp->atom->vest, nullptr); + ASSERT_EQ(lmp->atom->nmolecule, 2); + ASSERT_NE(lmp->atom->molecules, nullptr); + ASSERT_EQ(lmp->atom->nivector, 0); + ASSERT_EQ(lmp->atom->ndvector, 0); + ASSERT_EQ(lmp->atom->iname, nullptr); + ASSERT_EQ(lmp->atom->dname, nullptr); + ASSERT_EQ(lmp->atom->mass, nullptr); + ASSERT_EQ(lmp->atom->mass_setflag, nullptr); + ASSERT_EQ(lmp->atom->nextra_grow, 0); + ASSERT_EQ(lmp->atom->nextra_restart, 0); + ASSERT_EQ(lmp->atom->nextra_border, 0); + ASSERT_EQ(lmp->atom->nextra_grow_max, 0); + ASSERT_EQ(lmp->atom->nextra_restart_max, 0); + ASSERT_EQ(lmp->atom->nextra_border_max, 0); + ASSERT_EQ(lmp->atom->nextra_store, 0); + ASSERT_EQ(lmp->atom->extra_grow, nullptr); + ASSERT_EQ(lmp->atom->extra_restart, nullptr); + ASSERT_EQ(lmp->atom->extra_border, nullptr); + ASSERT_EQ(lmp->atom->extra, nullptr); + ASSERT_EQ(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->map_style, 3); + ASSERT_EQ(lmp->atom->map_user, 0); + ASSERT_EQ(lmp->atom->map_tag_max, -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); @@ -3687,34 +3687,34 @@ TEST_F(AtomStyleTest, template) lmp->input->one("angle_coeff * 109.0"); lmp->input->one("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - EXPECT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nellipsoids, 0); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_EQ(lmp->atom->nextra_grow, 0); - EXPECT_EQ(lmp->atom->nextra_restart, 0); - EXPECT_EQ(lmp->atom->nextra_border, 0); - EXPECT_EQ(lmp->atom->nextra_grow_max, 0); - EXPECT_EQ(lmp->atom->nextra_restart_max, 0); - EXPECT_EQ(lmp->atom->nextra_border_max, 0); - EXPECT_EQ(lmp->atom->nextra_store, 0); - EXPECT_EQ(lmp->atom->extra_grow, nullptr); - EXPECT_EQ(lmp->atom->extra_restart, nullptr); - EXPECT_EQ(lmp->atom->extra_border, nullptr); - EXPECT_EQ(lmp->atom->extra, nullptr); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nellipsoids, 0); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_EQ(lmp->atom->nextra_grow, 0); + ASSERT_EQ(lmp->atom->nextra_restart, 0); + ASSERT_EQ(lmp->atom->nextra_border, 0); + ASSERT_EQ(lmp->atom->nextra_grow_max, 0); + ASSERT_EQ(lmp->atom->nextra_restart_max, 0); + ASSERT_EQ(lmp->atom->nextra_border_max, 0); + ASSERT_EQ(lmp->atom->nextra_store, 0); + ASSERT_EQ(lmp->atom->extra_grow, nullptr); + ASSERT_EQ(lmp->atom->extra_restart, nullptr); + ASSERT_EQ(lmp->atom->extra_border, nullptr); + ASSERT_EQ(lmp->atom->extra, nullptr); - EXPECT_NE(lmp->atom->mass, nullptr); - EXPECT_NE(lmp->atom->mass_setflag, nullptr); + ASSERT_NE(lmp->atom->mass, nullptr); + ASSERT_NE(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("write_data test_atom_styles.data"); @@ -3729,66 +3729,66 @@ TEST_F(AtomStyleTest, template) lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - EXPECT_NE(lmp->atom->avec, nullptr); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + ASSERT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_NE(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); - EXPECT_EQ(lmp->atom->map_user, 1); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 12); auto molecule = lmp->atom->molecule; auto molindex = lmp->atom->molindex; auto molatom = lmp->atom->molatom; - EXPECT_EQ(molecule[GETIDX(1)], 1); - EXPECT_EQ(molecule[GETIDX(2)], 1); - EXPECT_EQ(molecule[GETIDX(3)], 1); - EXPECT_EQ(molecule[GETIDX(4)], 2); - EXPECT_EQ(molecule[GETIDX(5)], 2); - EXPECT_EQ(molecule[GETIDX(6)], 2); - EXPECT_EQ(molecule[GETIDX(7)], 3); - EXPECT_EQ(molecule[GETIDX(8)], 3); - EXPECT_EQ(molecule[GETIDX(9)], 3); - EXPECT_EQ(molecule[GETIDX(10)], 0); - EXPECT_EQ(molecule[GETIDX(11)], 0); - EXPECT_EQ(molecule[GETIDX(12)], 0); - EXPECT_EQ(molindex[GETIDX(1)], 0); - EXPECT_EQ(molindex[GETIDX(2)], 0); - EXPECT_EQ(molindex[GETIDX(3)], 0); - EXPECT_EQ(molindex[GETIDX(4)], 0); - EXPECT_EQ(molindex[GETIDX(5)], 0); - EXPECT_EQ(molindex[GETIDX(6)], 0); - EXPECT_EQ(molindex[GETIDX(7)], 0); - EXPECT_EQ(molindex[GETIDX(8)], 0); - EXPECT_EQ(molindex[GETIDX(9)], 0); - EXPECT_EQ(molindex[GETIDX(10)], -1); - EXPECT_EQ(molindex[GETIDX(11)], -1); - EXPECT_EQ(molindex[GETIDX(12)], -1); - EXPECT_EQ(molatom[GETIDX(1)], 0); - EXPECT_EQ(molatom[GETIDX(2)], 1); - EXPECT_EQ(molatom[GETIDX(3)], 2); - EXPECT_EQ(molatom[GETIDX(4)], 0); - EXPECT_EQ(molatom[GETIDX(5)], 1); - EXPECT_EQ(molatom[GETIDX(6)], 2); - EXPECT_EQ(molatom[GETIDX(7)], 0); - EXPECT_EQ(molatom[GETIDX(8)], 1); - EXPECT_EQ(molatom[GETIDX(9)], 2); - EXPECT_EQ(molatom[GETIDX(10)], -1); - EXPECT_EQ(molatom[GETIDX(11)], -1); - EXPECT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molecule[GETIDX(1)], 1); + ASSERT_EQ(molecule[GETIDX(2)], 1); + ASSERT_EQ(molecule[GETIDX(3)], 1); + ASSERT_EQ(molecule[GETIDX(4)], 2); + ASSERT_EQ(molecule[GETIDX(5)], 2); + ASSERT_EQ(molecule[GETIDX(6)], 2); + ASSERT_EQ(molecule[GETIDX(7)], 3); + ASSERT_EQ(molecule[GETIDX(8)], 3); + ASSERT_EQ(molecule[GETIDX(9)], 3); + ASSERT_EQ(molecule[GETIDX(10)], 0); + ASSERT_EQ(molecule[GETIDX(11)], 0); + ASSERT_EQ(molecule[GETIDX(12)], 0); + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(7)], 0); + ASSERT_EQ(molindex[GETIDX(8)], 0); + ASSERT_EQ(molindex[GETIDX(9)], 0); + ASSERT_EQ(molindex[GETIDX(10)], -1); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], 0); + ASSERT_EQ(molatom[GETIDX(8)], 1); + ASSERT_EQ(molatom[GETIDX(9)], 2); + ASSERT_EQ(molatom[GETIDX(10)], -1); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); @@ -3801,54 +3801,54 @@ TEST_F(AtomStyleTest, template) lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - EXPECT_NE(lmp->atom->avec, nullptr); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + ASSERT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_NE(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); - EXPECT_EQ(lmp->atom->map_user, 1); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 12); molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; - EXPECT_EQ(molindex[GETIDX(1)], 0); - EXPECT_EQ(molindex[GETIDX(2)], 0); - EXPECT_EQ(molindex[GETIDX(3)], 0); - EXPECT_EQ(molindex[GETIDX(4)], 0); - EXPECT_EQ(molindex[GETIDX(5)], 0); - EXPECT_EQ(molindex[GETIDX(6)], 0); - EXPECT_EQ(molindex[GETIDX(7)], 0); - EXPECT_EQ(molindex[GETIDX(8)], 0); - EXPECT_EQ(molindex[GETIDX(9)], 0); - EXPECT_EQ(molindex[GETIDX(10)], -1); - EXPECT_EQ(molindex[GETIDX(11)], -1); - EXPECT_EQ(molindex[GETIDX(12)], -1); - EXPECT_EQ(molatom[GETIDX(1)], 0); - EXPECT_EQ(molatom[GETIDX(2)], 1); - EXPECT_EQ(molatom[GETIDX(3)], 2); - EXPECT_EQ(molatom[GETIDX(4)], 0); - EXPECT_EQ(molatom[GETIDX(5)], 1); - EXPECT_EQ(molatom[GETIDX(6)], 2); - EXPECT_EQ(molatom[GETIDX(7)], 0); - EXPECT_EQ(molatom[GETIDX(8)], 1); - EXPECT_EQ(molatom[GETIDX(9)], 2); - EXPECT_EQ(molatom[GETIDX(10)], -1); - EXPECT_EQ(molatom[GETIDX(11)], -1); - EXPECT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(7)], 0); + ASSERT_EQ(molindex[GETIDX(8)], 0); + ASSERT_EQ(molindex[GETIDX(9)], 0); + ASSERT_EQ(molindex[GETIDX(10)], -1); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], 0); + ASSERT_EQ(molatom[GETIDX(8)], 1); + ASSERT_EQ(molatom[GETIDX(9)], 2); + ASSERT_EQ(molatom[GETIDX(10)], -1); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); auto x = lmp->atom->x; auto v = lmp->atom->v; @@ -3899,18 +3899,18 @@ TEST_F(AtomStyleTest, template) EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON); EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON); - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(7)], 1); - EXPECT_EQ(type[GETIDX(8)], 2); - EXPECT_EQ(type[GETIDX(9)], 2); - EXPECT_EQ(type[GETIDX(10)], 3); - EXPECT_EQ(type[GETIDX(11)], 3); - EXPECT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(7)], 1); + ASSERT_EQ(type[GETIDX(8)], 2); + ASSERT_EQ(type[GETIDX(9)], 2); + ASSERT_EQ(type[GETIDX(10)], 3); + ASSERT_EQ(type[GETIDX(11)], 3); + ASSERT_EQ(type[GETIDX(12)], 4); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("group two id 7:10"); @@ -3919,50 +3919,119 @@ TEST_F(AtomStyleTest, template) lmp->input->one("clear"); lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); lmp->input->one("read_restart test_atom_styles.restart"); - // FIXME. - // lmp->input->one("replicate 1 1 2 bbox"); + lmp->input->one("replicate 1 1 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - EXPECT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 8); - EXPECT_EQ(lmp->atom->nlocal, 8); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->q_flag, 0); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_EQ(lmp->atom->tag_consecutive(), 0); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 16); + ASSERT_EQ(lmp->atom->nbonds, 8); + ASSERT_EQ(lmp->atom->nangles, 4); + ASSERT_EQ(lmp->atom->nlocal, 16); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->q_flag, 0); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_EQ(lmp->atom->tag_consecutive(), 0); + ASSERT_EQ(lmp->atom->map_tag_max, 24); type = lmp->atom->type; molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(11)], 3); - EXPECT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(11)], 3); + ASSERT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(13)], 1); + ASSERT_EQ(type[GETIDX(14)], 2); + ASSERT_EQ(type[GETIDX(15)], 2); + ASSERT_EQ(type[GETIDX(16)], 1); + ASSERT_EQ(type[GETIDX(17)], 2); + ASSERT_EQ(type[GETIDX(18)], 2); + ASSERT_EQ(type[GETIDX(23)], 3); + ASSERT_EQ(type[GETIDX(24)], 4); + + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molindex[GETIDX(13)], 0); + ASSERT_EQ(molindex[GETIDX(14)], 0); + ASSERT_EQ(molindex[GETIDX(15)], 0); + ASSERT_EQ(molindex[GETIDX(16)], 0); + ASSERT_EQ(molindex[GETIDX(17)], 0); + ASSERT_EQ(molindex[GETIDX(18)], 0); + ASSERT_EQ(molindex[GETIDX(23)], -1); + ASSERT_EQ(molindex[GETIDX(24)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(13)], 0); + ASSERT_EQ(molatom[GETIDX(14)], 1); + ASSERT_EQ(molatom[GETIDX(15)], 2); + ASSERT_EQ(molatom[GETIDX(16)], 0); + ASSERT_EQ(molatom[GETIDX(17)], 1); + ASSERT_EQ(molatom[GETIDX(18)], 2); + ASSERT_EQ(molatom[GETIDX(23)], -1); + ASSERT_EQ(molatom[GETIDX(24)], -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_tag_max, 8); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_tag_max, 16); - type = lmp->atom->type; - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(7)], 4); - EXPECT_EQ(type[GETIDX(8)], 3); + type = lmp->atom->type; + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(7)], 4); + ASSERT_EQ(type[GETIDX(8)], 3); + ASSERT_EQ(type[GETIDX(9)], 1); + ASSERT_EQ(type[GETIDX(10)], 2); + ASSERT_EQ(type[GETIDX(11)], 2); + ASSERT_EQ(type[GETIDX(12)], 1); + ASSERT_EQ(type[GETIDX(13)], 2); + ASSERT_EQ(type[GETIDX(14)], 2); + ASSERT_EQ(type[GETIDX(15)], 4); + ASSERT_EQ(type[GETIDX(16)], 3); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], -1); + ASSERT_EQ(molatom[GETIDX(8)], -1); + ASSERT_EQ(molatom[GETIDX(9)], 0); + ASSERT_EQ(molatom[GETIDX(10)], 1); + ASSERT_EQ(molatom[GETIDX(11)], 2); + ASSERT_EQ(molatom[GETIDX(12)], 0); + ASSERT_EQ(molatom[GETIDX(13)], 1); + ASSERT_EQ(molatom[GETIDX(14)], 2); + ASSERT_EQ(molatom[GETIDX(15)], -1); + ASSERT_EQ(molatom[GETIDX(16)], -1); } TEST_F(AtomStyleTest, template_charge) @@ -3983,191 +4052,191 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); - EXPECT_EQ(lmp->atom->natoms, 0); - EXPECT_EQ(lmp->atom->nlocal, 0); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_EQ(lmp->atom->nmax, 1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->nellipsoids, 0); - EXPECT_EQ(lmp->atom->nlines, 0); - EXPECT_EQ(lmp->atom->ntris, 0); - EXPECT_EQ(lmp->atom->nbodies, 0); - EXPECT_EQ(lmp->atom->nbonds, 0); - EXPECT_EQ(lmp->atom->nangles, 0); - EXPECT_EQ(lmp->atom->ndihedrals, 0); - EXPECT_EQ(lmp->atom->nimpropers, 0); - EXPECT_EQ(lmp->atom->ntypes, 0); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->ndihedraltypes, 0); - EXPECT_EQ(lmp->atom->nimpropertypes, 0); - EXPECT_EQ(lmp->atom->bond_per_atom, 0); - EXPECT_EQ(lmp->atom->angle_per_atom, 0); - EXPECT_EQ(lmp->atom->dihedral_per_atom, 0); - EXPECT_EQ(lmp->atom->improper_per_atom, 0); - EXPECT_EQ(lmp->atom->extra_bond_per_atom, 0); - EXPECT_EQ(lmp->atom->extra_angle_per_atom, 0); - EXPECT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - EXPECT_EQ(lmp->atom->extra_improper_per_atom, 0); + ASSERT_EQ(lmp->atom->natoms, 0); + ASSERT_EQ(lmp->atom->nlocal, 0); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_EQ(lmp->atom->nmax, 1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->nellipsoids, 0); + ASSERT_EQ(lmp->atom->nlines, 0); + ASSERT_EQ(lmp->atom->ntris, 0); + ASSERT_EQ(lmp->atom->nbodies, 0); + ASSERT_EQ(lmp->atom->nbonds, 0); + ASSERT_EQ(lmp->atom->nangles, 0); + ASSERT_EQ(lmp->atom->ndihedrals, 0); + ASSERT_EQ(lmp->atom->nimpropers, 0); + ASSERT_EQ(lmp->atom->ntypes, 0); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->ndihedraltypes, 0); + ASSERT_EQ(lmp->atom->nimpropertypes, 0); + ASSERT_EQ(lmp->atom->bond_per_atom, 0); + ASSERT_EQ(lmp->atom->angle_per_atom, 0); + ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); + ASSERT_EQ(lmp->atom->improper_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); + ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - EXPECT_EQ(lmp->atom->sphere_flag, 0); - EXPECT_EQ(lmp->atom->ellipsoid_flag, 0); - EXPECT_EQ(lmp->atom->line_flag, 0); - EXPECT_EQ(lmp->atom->tri_flag, 0); - EXPECT_EQ(lmp->atom->body_flag, 0); - EXPECT_EQ(lmp->atom->peri_flag, 0); - EXPECT_EQ(lmp->atom->electron_flag, 0); - EXPECT_EQ(lmp->atom->wavepacket_flag, 0); - EXPECT_EQ(lmp->atom->sph_flag, 0); - EXPECT_EQ(lmp->atom->molecule_flag, 1); - EXPECT_EQ(lmp->atom->molindex_flag, 0); - EXPECT_EQ(lmp->atom->molatom_flag, 0); - EXPECT_EQ(lmp->atom->q_flag, 1); - EXPECT_EQ(lmp->atom->mu_flag, 0); - EXPECT_EQ(lmp->atom->rmass_flag, 0); - EXPECT_EQ(lmp->atom->radius_flag, 0); - EXPECT_EQ(lmp->atom->omega_flag, 0); - EXPECT_EQ(lmp->atom->torque_flag, 0); - EXPECT_EQ(lmp->atom->angmom_flag, 0); - EXPECT_EQ(lmp->atom->vfrac_flag, 0); - EXPECT_EQ(lmp->atom->spin_flag, 0); - EXPECT_EQ(lmp->atom->eradius_flag, 0); - EXPECT_EQ(lmp->atom->ervel_flag, 0); - EXPECT_EQ(lmp->atom->erforce_flag, 0); - EXPECT_EQ(lmp->atom->cs_flag, 0); - EXPECT_EQ(lmp->atom->csforce_flag, 0); - EXPECT_EQ(lmp->atom->vforce_flag, 0); - EXPECT_EQ(lmp->atom->ervelforce_flag, 0); - EXPECT_EQ(lmp->atom->etag_flag, 0); - EXPECT_EQ(lmp->atom->rho_flag, 0); - EXPECT_EQ(lmp->atom->esph_flag, 0); - EXPECT_EQ(lmp->atom->cv_flag, 0); - EXPECT_EQ(lmp->atom->vest_flag, 0); - EXPECT_EQ(lmp->atom->dpd_flag, 0); - EXPECT_EQ(lmp->atom->edpd_flag, 0); - EXPECT_EQ(lmp->atom->tdpd_flag, 0); - EXPECT_EQ(lmp->atom->mesont_flag, 0); - EXPECT_EQ(lmp->atom->sp_flag, 0); - EXPECT_EQ(lmp->atom->x0_flag, 0); - EXPECT_EQ(lmp->atom->smd_flag, 0); - EXPECT_EQ(lmp->atom->damage_flag, 0); - EXPECT_EQ(lmp->atom->contact_radius_flag, 0); - EXPECT_EQ(lmp->atom->smd_data_9_flag, 0); - EXPECT_EQ(lmp->atom->smd_stress_flag, 0); - EXPECT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - EXPECT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - EXPECT_EQ(lmp->atom->pdscale, 1.0); + ASSERT_EQ(lmp->atom->sphere_flag, 0); + ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); + ASSERT_EQ(lmp->atom->line_flag, 0); + ASSERT_EQ(lmp->atom->tri_flag, 0); + ASSERT_EQ(lmp->atom->body_flag, 0); + ASSERT_EQ(lmp->atom->peri_flag, 0); + ASSERT_EQ(lmp->atom->electron_flag, 0); + ASSERT_EQ(lmp->atom->wavepacket_flag, 0); + ASSERT_EQ(lmp->atom->sph_flag, 0); + ASSERT_EQ(lmp->atom->molecule_flag, 1); + ASSERT_EQ(lmp->atom->molindex_flag, 0); + ASSERT_EQ(lmp->atom->molatom_flag, 0); + ASSERT_EQ(lmp->atom->q_flag, 1); + ASSERT_EQ(lmp->atom->mu_flag, 0); + ASSERT_EQ(lmp->atom->rmass_flag, 0); + ASSERT_EQ(lmp->atom->radius_flag, 0); + ASSERT_EQ(lmp->atom->omega_flag, 0); + ASSERT_EQ(lmp->atom->torque_flag, 0); + ASSERT_EQ(lmp->atom->angmom_flag, 0); + ASSERT_EQ(lmp->atom->vfrac_flag, 0); + ASSERT_EQ(lmp->atom->spin_flag, 0); + ASSERT_EQ(lmp->atom->eradius_flag, 0); + ASSERT_EQ(lmp->atom->ervel_flag, 0); + ASSERT_EQ(lmp->atom->erforce_flag, 0); + ASSERT_EQ(lmp->atom->cs_flag, 0); + ASSERT_EQ(lmp->atom->csforce_flag, 0); + ASSERT_EQ(lmp->atom->vforce_flag, 0); + ASSERT_EQ(lmp->atom->ervelforce_flag, 0); + ASSERT_EQ(lmp->atom->etag_flag, 0); + ASSERT_EQ(lmp->atom->rho_flag, 0); + ASSERT_EQ(lmp->atom->esph_flag, 0); + ASSERT_EQ(lmp->atom->cv_flag, 0); + ASSERT_EQ(lmp->atom->vest_flag, 0); + ASSERT_EQ(lmp->atom->dpd_flag, 0); + ASSERT_EQ(lmp->atom->edpd_flag, 0); + ASSERT_EQ(lmp->atom->tdpd_flag, 0); + ASSERT_EQ(lmp->atom->mesont_flag, 0); + ASSERT_EQ(lmp->atom->sp_flag, 0); + ASSERT_EQ(lmp->atom->x0_flag, 0); + ASSERT_EQ(lmp->atom->smd_flag, 0); + ASSERT_EQ(lmp->atom->damage_flag, 0); + ASSERT_EQ(lmp->atom->contact_radius_flag, 0); + ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); + ASSERT_EQ(lmp->atom->smd_stress_flag, 0); + ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); + ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); + ASSERT_EQ(lmp->atom->pdscale, 1.0); - EXPECT_NE(lmp->atom->tag, nullptr); - EXPECT_NE(lmp->atom->type, nullptr); - EXPECT_NE(lmp->atom->mask, nullptr); - EXPECT_NE(lmp->atom->image, nullptr); - EXPECT_NE(lmp->atom->x, nullptr); - EXPECT_NE(lmp->atom->v, nullptr); - EXPECT_NE(lmp->atom->f, nullptr); - EXPECT_NE(lmp->atom->q, nullptr); - EXPECT_EQ(lmp->atom->mu, nullptr); - EXPECT_EQ(lmp->atom->omega, nullptr); - EXPECT_EQ(lmp->atom->angmom, nullptr); - EXPECT_EQ(lmp->atom->torque, nullptr); - EXPECT_EQ(lmp->atom->radius, nullptr); - EXPECT_EQ(lmp->atom->rmass, nullptr); - EXPECT_EQ(lmp->atom->ellipsoid, nullptr); - EXPECT_EQ(lmp->atom->line, nullptr); - EXPECT_EQ(lmp->atom->tri, nullptr); - EXPECT_EQ(lmp->atom->body, nullptr); - EXPECT_NE(lmp->atom->molecule, nullptr); - EXPECT_NE(lmp->atom->molindex, nullptr); - EXPECT_NE(lmp->atom->molatom, nullptr); - EXPECT_EQ(lmp->atom->num_bond, nullptr); - EXPECT_EQ(lmp->atom->bond_type, nullptr); - EXPECT_EQ(lmp->atom->bond_atom, nullptr); - EXPECT_EQ(lmp->atom->num_angle, nullptr); - EXPECT_EQ(lmp->atom->angle_type, nullptr); - EXPECT_EQ(lmp->atom->angle_atom1, nullptr); - EXPECT_EQ(lmp->atom->angle_atom2, nullptr); - EXPECT_EQ(lmp->atom->angle_atom3, nullptr); - EXPECT_EQ(lmp->atom->num_dihedral, nullptr); - EXPECT_EQ(lmp->atom->dihedral_type, nullptr); - EXPECT_EQ(lmp->atom->dihedral_atom1, nullptr); - EXPECT_EQ(lmp->atom->dihedral_atom2, nullptr); - EXPECT_EQ(lmp->atom->dihedral_atom3, nullptr); - EXPECT_EQ(lmp->atom->dihedral_atom4, nullptr); - EXPECT_EQ(lmp->atom->num_improper, nullptr); - EXPECT_EQ(lmp->atom->improper_type, nullptr); - EXPECT_EQ(lmp->atom->improper_atom1, nullptr); - EXPECT_EQ(lmp->atom->improper_atom2, nullptr); - EXPECT_EQ(lmp->atom->improper_atom3, nullptr); - EXPECT_EQ(lmp->atom->improper_atom4, nullptr); - EXPECT_EQ(lmp->atom->maxspecial, 1); - EXPECT_EQ(lmp->atom->nspecial, nullptr); - EXPECT_EQ(lmp->atom->special, nullptr); - EXPECT_EQ(lmp->atom->vfrac, nullptr); - EXPECT_EQ(lmp->atom->s0, nullptr); - EXPECT_EQ(lmp->atom->x0, nullptr); - EXPECT_EQ(lmp->atom->sp, nullptr); - EXPECT_EQ(lmp->atom->fm, nullptr); - EXPECT_EQ(lmp->atom->fm_long, nullptr); - EXPECT_EQ(lmp->atom->spin, nullptr); - EXPECT_EQ(lmp->atom->eradius, nullptr); - EXPECT_EQ(lmp->atom->ervel, nullptr); - EXPECT_EQ(lmp->atom->erforce, nullptr); - EXPECT_EQ(lmp->atom->ervelforce, nullptr); - EXPECT_EQ(lmp->atom->cs, nullptr); - EXPECT_EQ(lmp->atom->csforce, nullptr); - EXPECT_EQ(lmp->atom->vforce, nullptr); - EXPECT_EQ(lmp->atom->etag, nullptr); - EXPECT_EQ(lmp->atom->uCond, nullptr); - EXPECT_EQ(lmp->atom->uMech, nullptr); - EXPECT_EQ(lmp->atom->uChem, nullptr); - EXPECT_EQ(lmp->atom->uCG, nullptr); - EXPECT_EQ(lmp->atom->uCGnew, nullptr); - EXPECT_EQ(lmp->atom->duChem, nullptr); - EXPECT_EQ(lmp->atom->dpdTheta, nullptr); - EXPECT_EQ(lmp->atom->cc, nullptr); - EXPECT_EQ(lmp->atom->cc_flux, nullptr); - EXPECT_EQ(lmp->atom->edpd_temp, nullptr); - EXPECT_EQ(lmp->atom->edpd_flux, nullptr); - EXPECT_EQ(lmp->atom->edpd_cv, nullptr); - EXPECT_EQ(lmp->atom->length, nullptr); - EXPECT_EQ(lmp->atom->buckling, nullptr); - EXPECT_EQ(lmp->atom->bond_nt, nullptr); - EXPECT_EQ(lmp->atom->contact_radius, nullptr); - EXPECT_EQ(lmp->atom->smd_data_9, nullptr); - EXPECT_EQ(lmp->atom->smd_stress, nullptr); - EXPECT_EQ(lmp->atom->eff_plastic_strain, nullptr); - EXPECT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - EXPECT_EQ(lmp->atom->damage, nullptr); - EXPECT_EQ(lmp->atom->rho, nullptr); - EXPECT_EQ(lmp->atom->drho, nullptr); - EXPECT_EQ(lmp->atom->esph, nullptr); - EXPECT_EQ(lmp->atom->desph, nullptr); - EXPECT_EQ(lmp->atom->cv, nullptr); - EXPECT_EQ(lmp->atom->vest, nullptr); - EXPECT_EQ(lmp->atom->nmolecule, 2); - EXPECT_NE(lmp->atom->molecules, nullptr); - EXPECT_EQ(lmp->atom->nivector, 0); - EXPECT_EQ(lmp->atom->ndvector, 0); - EXPECT_EQ(lmp->atom->iname, nullptr); - EXPECT_EQ(lmp->atom->dname, nullptr); - EXPECT_EQ(lmp->atom->mass, nullptr); - EXPECT_EQ(lmp->atom->mass_setflag, nullptr); - EXPECT_EQ(lmp->atom->nextra_grow, 0); - EXPECT_EQ(lmp->atom->nextra_restart, 0); - EXPECT_EQ(lmp->atom->nextra_border, 0); - EXPECT_EQ(lmp->atom->nextra_grow_max, 0); - EXPECT_EQ(lmp->atom->nextra_restart_max, 0); - EXPECT_EQ(lmp->atom->nextra_border_max, 0); - EXPECT_EQ(lmp->atom->nextra_store, 0); - EXPECT_EQ(lmp->atom->extra_grow, nullptr); - EXPECT_EQ(lmp->atom->extra_restart, nullptr); - EXPECT_EQ(lmp->atom->extra_border, nullptr); - EXPECT_EQ(lmp->atom->extra, nullptr); - EXPECT_EQ(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->map_style, 3); - EXPECT_EQ(lmp->atom->map_user, 0); - EXPECT_EQ(lmp->atom->map_tag_max, -1); + ASSERT_NE(lmp->atom->tag, nullptr); + ASSERT_NE(lmp->atom->type, nullptr); + ASSERT_NE(lmp->atom->mask, nullptr); + ASSERT_NE(lmp->atom->image, nullptr); + ASSERT_NE(lmp->atom->x, nullptr); + ASSERT_NE(lmp->atom->v, nullptr); + ASSERT_NE(lmp->atom->f, nullptr); + ASSERT_NE(lmp->atom->q, nullptr); + ASSERT_EQ(lmp->atom->mu, nullptr); + ASSERT_EQ(lmp->atom->omega, nullptr); + ASSERT_EQ(lmp->atom->angmom, nullptr); + ASSERT_EQ(lmp->atom->torque, nullptr); + ASSERT_EQ(lmp->atom->radius, nullptr); + ASSERT_EQ(lmp->atom->rmass, nullptr); + ASSERT_EQ(lmp->atom->ellipsoid, nullptr); + ASSERT_EQ(lmp->atom->line, nullptr); + ASSERT_EQ(lmp->atom->tri, nullptr); + ASSERT_EQ(lmp->atom->body, nullptr); + ASSERT_NE(lmp->atom->molecule, nullptr); + ASSERT_NE(lmp->atom->molindex, nullptr); + ASSERT_NE(lmp->atom->molatom, nullptr); + ASSERT_EQ(lmp->atom->num_bond, nullptr); + ASSERT_EQ(lmp->atom->bond_type, nullptr); + ASSERT_EQ(lmp->atom->bond_atom, nullptr); + ASSERT_EQ(lmp->atom->num_angle, nullptr); + ASSERT_EQ(lmp->atom->angle_type, nullptr); + ASSERT_EQ(lmp->atom->angle_atom1, nullptr); + ASSERT_EQ(lmp->atom->angle_atom2, nullptr); + ASSERT_EQ(lmp->atom->angle_atom3, nullptr); + ASSERT_EQ(lmp->atom->num_dihedral, nullptr); + ASSERT_EQ(lmp->atom->dihedral_type, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); + ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); + ASSERT_EQ(lmp->atom->num_improper, nullptr); + ASSERT_EQ(lmp->atom->improper_type, nullptr); + ASSERT_EQ(lmp->atom->improper_atom1, nullptr); + ASSERT_EQ(lmp->atom->improper_atom2, nullptr); + ASSERT_EQ(lmp->atom->improper_atom3, nullptr); + ASSERT_EQ(lmp->atom->improper_atom4, nullptr); + ASSERT_EQ(lmp->atom->maxspecial, 1); + ASSERT_EQ(lmp->atom->nspecial, nullptr); + ASSERT_EQ(lmp->atom->special, nullptr); + ASSERT_EQ(lmp->atom->vfrac, nullptr); + ASSERT_EQ(lmp->atom->s0, nullptr); + ASSERT_EQ(lmp->atom->x0, nullptr); + ASSERT_EQ(lmp->atom->sp, nullptr); + ASSERT_EQ(lmp->atom->fm, nullptr); + ASSERT_EQ(lmp->atom->fm_long, nullptr); + ASSERT_EQ(lmp->atom->spin, nullptr); + ASSERT_EQ(lmp->atom->eradius, nullptr); + ASSERT_EQ(lmp->atom->ervel, nullptr); + ASSERT_EQ(lmp->atom->erforce, nullptr); + ASSERT_EQ(lmp->atom->ervelforce, nullptr); + ASSERT_EQ(lmp->atom->cs, nullptr); + ASSERT_EQ(lmp->atom->csforce, nullptr); + ASSERT_EQ(lmp->atom->vforce, nullptr); + ASSERT_EQ(lmp->atom->etag, nullptr); + ASSERT_EQ(lmp->atom->uCond, nullptr); + ASSERT_EQ(lmp->atom->uMech, nullptr); + ASSERT_EQ(lmp->atom->uChem, nullptr); + ASSERT_EQ(lmp->atom->uCG, nullptr); + ASSERT_EQ(lmp->atom->uCGnew, nullptr); + ASSERT_EQ(lmp->atom->duChem, nullptr); + ASSERT_EQ(lmp->atom->dpdTheta, nullptr); + ASSERT_EQ(lmp->atom->cc, nullptr); + ASSERT_EQ(lmp->atom->cc_flux, nullptr); + ASSERT_EQ(lmp->atom->edpd_temp, nullptr); + ASSERT_EQ(lmp->atom->edpd_flux, nullptr); + ASSERT_EQ(lmp->atom->edpd_cv, nullptr); + ASSERT_EQ(lmp->atom->length, nullptr); + ASSERT_EQ(lmp->atom->buckling, nullptr); + ASSERT_EQ(lmp->atom->bond_nt, nullptr); + ASSERT_EQ(lmp->atom->contact_radius, nullptr); + ASSERT_EQ(lmp->atom->smd_data_9, nullptr); + ASSERT_EQ(lmp->atom->smd_stress, nullptr); + ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); + ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); + ASSERT_EQ(lmp->atom->damage, nullptr); + ASSERT_EQ(lmp->atom->rho, nullptr); + ASSERT_EQ(lmp->atom->drho, nullptr); + ASSERT_EQ(lmp->atom->esph, nullptr); + ASSERT_EQ(lmp->atom->desph, nullptr); + ASSERT_EQ(lmp->atom->cv, nullptr); + ASSERT_EQ(lmp->atom->vest, nullptr); + ASSERT_EQ(lmp->atom->nmolecule, 2); + ASSERT_NE(lmp->atom->molecules, nullptr); + ASSERT_EQ(lmp->atom->nivector, 0); + ASSERT_EQ(lmp->atom->ndvector, 0); + ASSERT_EQ(lmp->atom->iname, nullptr); + ASSERT_EQ(lmp->atom->dname, nullptr); + ASSERT_EQ(lmp->atom->mass, nullptr); + ASSERT_EQ(lmp->atom->mass_setflag, nullptr); + ASSERT_EQ(lmp->atom->nextra_grow, 0); + ASSERT_EQ(lmp->atom->nextra_restart, 0); + ASSERT_EQ(lmp->atom->nextra_border, 0); + ASSERT_EQ(lmp->atom->nextra_grow_max, 0); + ASSERT_EQ(lmp->atom->nextra_restart_max, 0); + ASSERT_EQ(lmp->atom->nextra_border_max, 0); + ASSERT_EQ(lmp->atom->nextra_store, 0); + ASSERT_EQ(lmp->atom->extra_grow, nullptr); + ASSERT_EQ(lmp->atom->extra_restart, nullptr); + ASSERT_EQ(lmp->atom->extra_border, nullptr); + ASSERT_EQ(lmp->atom->extra, nullptr); + ASSERT_EQ(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->map_style, 3); + ASSERT_EQ(lmp->atom->map_user, 0); + ASSERT_EQ(lmp->atom->map_tag_max, -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); @@ -4200,33 +4269,33 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nellipsoids, 0); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->q_flag, 1); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_EQ(lmp->atom->nextra_grow, 0); - EXPECT_EQ(lmp->atom->nextra_restart, 0); - EXPECT_EQ(lmp->atom->nextra_border, 0); - EXPECT_EQ(lmp->atom->nextra_grow_max, 0); - EXPECT_EQ(lmp->atom->nextra_restart_max, 0); - EXPECT_EQ(lmp->atom->nextra_border_max, 0); - EXPECT_EQ(lmp->atom->nextra_store, 0); - EXPECT_EQ(lmp->atom->extra_grow, nullptr); - EXPECT_EQ(lmp->atom->extra_restart, nullptr); - EXPECT_EQ(lmp->atom->extra_border, nullptr); - EXPECT_EQ(lmp->atom->extra, nullptr); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nellipsoids, 0); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->q_flag, 1); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_EQ(lmp->atom->nextra_grow, 0); + ASSERT_EQ(lmp->atom->nextra_restart, 0); + ASSERT_EQ(lmp->atom->nextra_border, 0); + ASSERT_EQ(lmp->atom->nextra_grow_max, 0); + ASSERT_EQ(lmp->atom->nextra_restart_max, 0); + ASSERT_EQ(lmp->atom->nextra_border_max, 0); + ASSERT_EQ(lmp->atom->nextra_store, 0); + ASSERT_EQ(lmp->atom->extra_grow, nullptr); + ASSERT_EQ(lmp->atom->extra_restart, nullptr); + ASSERT_EQ(lmp->atom->extra_border, nullptr); + ASSERT_EQ(lmp->atom->extra, nullptr); - EXPECT_NE(lmp->atom->mass, nullptr); - EXPECT_NE(lmp->atom->mass_setflag, nullptr); + ASSERT_NE(lmp->atom->mass, nullptr); + ASSERT_NE(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("write_data test_atom_styles.data"); @@ -4241,66 +4310,66 @@ TEST_F(AtomStyleTest, template_charge) lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); - EXPECT_NE(lmp->atom->avec, nullptr); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_NE(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); - EXPECT_EQ(lmp->atom->map_user, 1); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 12); auto molecule = lmp->atom->molecule; auto molindex = lmp->atom->molindex; auto molatom = lmp->atom->molatom; - EXPECT_EQ(molecule[GETIDX(1)], 1); - EXPECT_EQ(molecule[GETIDX(2)], 1); - EXPECT_EQ(molecule[GETIDX(3)], 1); - EXPECT_EQ(molecule[GETIDX(4)], 2); - EXPECT_EQ(molecule[GETIDX(5)], 2); - EXPECT_EQ(molecule[GETIDX(6)], 2); - EXPECT_EQ(molecule[GETIDX(7)], 3); - EXPECT_EQ(molecule[GETIDX(8)], 3); - EXPECT_EQ(molecule[GETIDX(9)], 3); - EXPECT_EQ(molecule[GETIDX(10)], 0); - EXPECT_EQ(molecule[GETIDX(11)], 0); - EXPECT_EQ(molecule[GETIDX(12)], 0); - EXPECT_EQ(molindex[GETIDX(1)], 0); - EXPECT_EQ(molindex[GETIDX(2)], 0); - EXPECT_EQ(molindex[GETIDX(3)], 0); - EXPECT_EQ(molindex[GETIDX(4)], 0); - EXPECT_EQ(molindex[GETIDX(5)], 0); - EXPECT_EQ(molindex[GETIDX(6)], 0); - EXPECT_EQ(molindex[GETIDX(7)], 0); - EXPECT_EQ(molindex[GETIDX(8)], 0); - EXPECT_EQ(molindex[GETIDX(9)], 0); - EXPECT_EQ(molindex[GETIDX(10)], -1); - EXPECT_EQ(molindex[GETIDX(11)], -1); - EXPECT_EQ(molindex[GETIDX(12)], -1); - EXPECT_EQ(molatom[GETIDX(1)], 0); - EXPECT_EQ(molatom[GETIDX(2)], 1); - EXPECT_EQ(molatom[GETIDX(3)], 2); - EXPECT_EQ(molatom[GETIDX(4)], 0); - EXPECT_EQ(molatom[GETIDX(5)], 1); - EXPECT_EQ(molatom[GETIDX(6)], 2); - EXPECT_EQ(molatom[GETIDX(7)], 0); - EXPECT_EQ(molatom[GETIDX(8)], 1); - EXPECT_EQ(molatom[GETIDX(9)], 2); - EXPECT_EQ(molatom[GETIDX(10)], -1); - EXPECT_EQ(molatom[GETIDX(11)], -1); - EXPECT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molecule[GETIDX(1)], 1); + ASSERT_EQ(molecule[GETIDX(2)], 1); + ASSERT_EQ(molecule[GETIDX(3)], 1); + ASSERT_EQ(molecule[GETIDX(4)], 2); + ASSERT_EQ(molecule[GETIDX(5)], 2); + ASSERT_EQ(molecule[GETIDX(6)], 2); + ASSERT_EQ(molecule[GETIDX(7)], 3); + ASSERT_EQ(molecule[GETIDX(8)], 3); + ASSERT_EQ(molecule[GETIDX(9)], 3); + ASSERT_EQ(molecule[GETIDX(10)], 0); + ASSERT_EQ(molecule[GETIDX(11)], 0); + ASSERT_EQ(molecule[GETIDX(12)], 0); + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(7)], 0); + ASSERT_EQ(molindex[GETIDX(8)], 0); + ASSERT_EQ(molindex[GETIDX(9)], 0); + ASSERT_EQ(molindex[GETIDX(10)], -1); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], 0); + ASSERT_EQ(molatom[GETIDX(8)], 1); + ASSERT_EQ(molatom[GETIDX(9)], 2); + ASSERT_EQ(molatom[GETIDX(10)], -1); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("clear"); @@ -4313,54 +4382,54 @@ TEST_F(AtomStyleTest, template_charge) lmp->input->one("atom_modify map array"); lmp->input->one("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); - EXPECT_NE(lmp->atom->avec, nullptr); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 12); - EXPECT_EQ(lmp->atom->nlocal, 12); - EXPECT_EQ(lmp->atom->nbonds, 6); - EXPECT_EQ(lmp->atom->nangles, 3); - EXPECT_EQ(lmp->atom->nbondtypes, 2); - EXPECT_EQ(lmp->atom->nangletypes, 2); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_NE(lmp->atom->sametag, nullptr); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); - EXPECT_EQ(lmp->atom->map_user, 1); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_EQ(lmp->atom->natoms, 12); + ASSERT_EQ(lmp->atom->nlocal, 12); + ASSERT_EQ(lmp->atom->nbonds, 6); + ASSERT_EQ(lmp->atom->nangles, 3); + ASSERT_EQ(lmp->atom->nbondtypes, 2); + ASSERT_EQ(lmp->atom->nangletypes, 2); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 12); molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; - EXPECT_EQ(molindex[GETIDX(1)], 0); - EXPECT_EQ(molindex[GETIDX(2)], 0); - EXPECT_EQ(molindex[GETIDX(3)], 0); - EXPECT_EQ(molindex[GETIDX(4)], 0); - EXPECT_EQ(molindex[GETIDX(5)], 0); - EXPECT_EQ(molindex[GETIDX(6)], 0); - EXPECT_EQ(molindex[GETIDX(7)], 0); - EXPECT_EQ(molindex[GETIDX(8)], 0); - EXPECT_EQ(molindex[GETIDX(9)], 0); - EXPECT_EQ(molindex[GETIDX(10)], -1); - EXPECT_EQ(molindex[GETIDX(11)], -1); - EXPECT_EQ(molindex[GETIDX(12)], -1); - EXPECT_EQ(molatom[GETIDX(1)], 0); - EXPECT_EQ(molatom[GETIDX(2)], 1); - EXPECT_EQ(molatom[GETIDX(3)], 2); - EXPECT_EQ(molatom[GETIDX(4)], 0); - EXPECT_EQ(molatom[GETIDX(5)], 1); - EXPECT_EQ(molatom[GETIDX(6)], 2); - EXPECT_EQ(molatom[GETIDX(7)], 0); - EXPECT_EQ(molatom[GETIDX(8)], 1); - EXPECT_EQ(molatom[GETIDX(9)], 2); - EXPECT_EQ(molatom[GETIDX(10)], -1); - EXPECT_EQ(molatom[GETIDX(11)], -1); - EXPECT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(7)], 0); + ASSERT_EQ(molindex[GETIDX(8)], 0); + ASSERT_EQ(molindex[GETIDX(9)], 0); + ASSERT_EQ(molindex[GETIDX(10)], -1); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], 0); + ASSERT_EQ(molatom[GETIDX(8)], 1); + ASSERT_EQ(molatom[GETIDX(9)], 2); + ASSERT_EQ(molatom[GETIDX(10)], -1); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); auto x = lmp->atom->x; auto v = lmp->atom->v; @@ -4424,18 +4493,18 @@ TEST_F(AtomStyleTest, template_charge) EXPECT_NEAR(q[GETIDX(10)], 0.7, EPSILON); EXPECT_NEAR(q[GETIDX(11)], -0.35, EPSILON); EXPECT_NEAR(q[GETIDX(12)], -0.35, EPSILON); - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(7)], 1); - EXPECT_EQ(type[GETIDX(8)], 2); - EXPECT_EQ(type[GETIDX(9)], 2); - EXPECT_EQ(type[GETIDX(10)], 3); - EXPECT_EQ(type[GETIDX(11)], 3); - EXPECT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(7)], 1); + ASSERT_EQ(type[GETIDX(8)], 2); + ASSERT_EQ(type[GETIDX(9)], 2); + ASSERT_EQ(type[GETIDX(10)], 3); + ASSERT_EQ(type[GETIDX(11)], 3); + ASSERT_EQ(type[GETIDX(12)], 4); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("group two id 7:10"); @@ -4444,49 +4513,120 @@ TEST_F(AtomStyleTest, template_charge) lmp->input->one("clear"); lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); lmp->input->one("read_restart test_atom_styles.restart"); - // FIXME. - // lmp->input->one("replicate 1 1 2 bbox"); + lmp->input->one("replicate 1 1 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); - EXPECT_NE(lmp->atom->avec, nullptr); - EXPECT_EQ(lmp->atom->natoms, 8); - EXPECT_EQ(lmp->atom->nlocal, 8); - EXPECT_EQ(lmp->atom->nghost, 0); - EXPECT_NE(lmp->atom->nmax, -1); - EXPECT_EQ(lmp->atom->tag_enable, 1); - EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - EXPECT_EQ(lmp->atom->ntypes, 4); - EXPECT_EQ(lmp->atom->tag_consecutive(), 0); - EXPECT_EQ(lmp->atom->map_tag_max, 12); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 16); + + ASSERT_EQ(lmp->atom->nlocal, 16); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + ASSERT_EQ(lmp->atom->ntypes, 4); + ASSERT_EQ(lmp->atom->nbonds, 8); + ASSERT_EQ(lmp->atom->nangles, 4); + ASSERT_EQ(lmp->atom->tag_consecutive(), 0); + ASSERT_EQ(lmp->atom->map_tag_max, 24); type = lmp->atom->type; molecule = lmp->atom->molecule; molindex = lmp->atom->molindex; molatom = lmp->atom->molatom; - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(11)], 3); - EXPECT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(11)], 3); + ASSERT_EQ(type[GETIDX(12)], 4); + ASSERT_EQ(type[GETIDX(13)], 1); + ASSERT_EQ(type[GETIDX(14)], 2); + ASSERT_EQ(type[GETIDX(15)], 2); + ASSERT_EQ(type[GETIDX(16)], 1); + ASSERT_EQ(type[GETIDX(17)], 2); + ASSERT_EQ(type[GETIDX(18)], 2); + ASSERT_EQ(type[GETIDX(23)], 3); + ASSERT_EQ(type[GETIDX(24)], 4); + + ASSERT_EQ(molindex[GETIDX(1)], 0); + ASSERT_EQ(molindex[GETIDX(2)], 0); + ASSERT_EQ(molindex[GETIDX(3)], 0); + ASSERT_EQ(molindex[GETIDX(4)], 0); + ASSERT_EQ(molindex[GETIDX(5)], 0); + ASSERT_EQ(molindex[GETIDX(6)], 0); + ASSERT_EQ(molindex[GETIDX(11)], -1); + ASSERT_EQ(molindex[GETIDX(12)], -1); + ASSERT_EQ(molindex[GETIDX(13)], 0); + ASSERT_EQ(molindex[GETIDX(14)], 0); + ASSERT_EQ(molindex[GETIDX(15)], 0); + ASSERT_EQ(molindex[GETIDX(16)], 0); + ASSERT_EQ(molindex[GETIDX(17)], 0); + ASSERT_EQ(molindex[GETIDX(18)], 0); + ASSERT_EQ(molindex[GETIDX(23)], -1); + ASSERT_EQ(molindex[GETIDX(24)], -1); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(11)], -1); + ASSERT_EQ(molatom[GETIDX(12)], -1); + ASSERT_EQ(molatom[GETIDX(13)], 0); + ASSERT_EQ(molatom[GETIDX(14)], 1); + ASSERT_EQ(molatom[GETIDX(15)], 2); + ASSERT_EQ(molatom[GETIDX(16)], 0); + ASSERT_EQ(molatom[GETIDX(17)], 1); + ASSERT_EQ(molatom[GETIDX(18)], 2); + ASSERT_EQ(molatom[GETIDX(23)], -1); + ASSERT_EQ(molatom[GETIDX(24)], -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_EQ(lmp->atom->tag_consecutive(), 1); - EXPECT_EQ(lmp->atom->map_tag_max, 8); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_tag_max, 16); - type = lmp->atom->type; - EXPECT_EQ(type[GETIDX(1)], 1); - EXPECT_EQ(type[GETIDX(2)], 2); - EXPECT_EQ(type[GETIDX(3)], 2); - EXPECT_EQ(type[GETIDX(4)], 1); - EXPECT_EQ(type[GETIDX(5)], 2); - EXPECT_EQ(type[GETIDX(6)], 2); - EXPECT_EQ(type[GETIDX(7)], 4); - EXPECT_EQ(type[GETIDX(8)], 3); + + type = lmp->atom->type; + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + ASSERT_EQ(type[GETIDX(1)], 1); + ASSERT_EQ(type[GETIDX(2)], 2); + ASSERT_EQ(type[GETIDX(3)], 2); + ASSERT_EQ(type[GETIDX(4)], 1); + ASSERT_EQ(type[GETIDX(5)], 2); + ASSERT_EQ(type[GETIDX(6)], 2); + ASSERT_EQ(type[GETIDX(7)], 4); + ASSERT_EQ(type[GETIDX(8)], 3); + ASSERT_EQ(type[GETIDX(9)], 1); + ASSERT_EQ(type[GETIDX(10)], 2); + ASSERT_EQ(type[GETIDX(11)], 2); + ASSERT_EQ(type[GETIDX(12)], 1); + ASSERT_EQ(type[GETIDX(13)], 2); + ASSERT_EQ(type[GETIDX(14)], 2); + ASSERT_EQ(type[GETIDX(15)], 4); + ASSERT_EQ(type[GETIDX(16)], 3); + ASSERT_EQ(molatom[GETIDX(1)], 0); + ASSERT_EQ(molatom[GETIDX(2)], 1); + ASSERT_EQ(molatom[GETIDX(3)], 2); + ASSERT_EQ(molatom[GETIDX(4)], 0); + ASSERT_EQ(molatom[GETIDX(5)], 1); + ASSERT_EQ(molatom[GETIDX(6)], 2); + ASSERT_EQ(molatom[GETIDX(7)], -1); + ASSERT_EQ(molatom[GETIDX(8)], -1); + ASSERT_EQ(molatom[GETIDX(9)], 0); + ASSERT_EQ(molatom[GETIDX(10)], 1); + ASSERT_EQ(molatom[GETIDX(11)], 2); + ASSERT_EQ(molatom[GETIDX(12)], 0); + ASSERT_EQ(molatom[GETIDX(13)], 1); + ASSERT_EQ(molatom[GETIDX(14)], 2); + ASSERT_EQ(molatom[GETIDX(15)], -1); + ASSERT_EQ(molatom[GETIDX(16)], -1); } TEST_F(AtomStyleTest, bond) From 26a8d875e9c6a219aed786982a82075c0515448f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 29 Oct 2020 14:52:22 -0400 Subject: [PATCH 103/195] whitespace fix --- unittest/formats/test_atom_styles.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 0bc4833fea..7de1602ab8 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -4518,7 +4518,7 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 16); - + ASSERT_EQ(lmp->atom->nlocal, 16); ASSERT_EQ(lmp->atom->nghost, 0); ASSERT_NE(lmp->atom->nmax, -1); From 756e97954542356417dac9e4a7cb71fefa4fc24e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 29 Oct 2020 21:38:01 -0400 Subject: [PATCH 104/195] update DOIs for new stable release. fix URLs. --- doc/src/Intro_citing.rst | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/doc/src/Intro_citing.rst b/doc/src/Intro_citing.rst index 4346e00bc0..a74d3134f3 100644 --- a/doc/src/Intro_citing.rst +++ b/doc/src/Intro_citing.rst @@ -24,13 +24,15 @@ DOI for the LAMMPS code LAMMPS developers use the `Zenodo service at CERN `_ to create digital object identifies (DOI) for stable releases of the LAMMPS code. There are two types of DOIs for the -LAMMPS source code: 1) the canonical DOI for **all** versions of LAMMPS, -which will always point to the latest stable release version is: +LAMMPS source code: the canonical DOI for **all** versions of LAMMPS, +which will always point to the **latest** stable release version is: - `DOI: 10.5281/zenodo.3726416 `_ +- DOI: `10.5281/zenodo.3726416 `_ -In addition there are DOIs for individual stable releases starting with -the `3 March 2020 version, DOI:10.5281/zenodo.3726417 `_ +In addition there are DOIs for individual stable releases. Currently there are: + +- 3 March 2020 version: `DOI:10.5281/zenodo.3726417 `_ +- 29 October 2020 version: `DOI:10.5281/zenodo.4157471 `_ Home page From 980fce06de53ffb864e655a89f6d08887c6faad6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 30 Oct 2020 13:21:01 -0400 Subject: [PATCH 105/195] pretty --- src/atom_vec_ellipsoid.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 3bdeff67af..b4cb4616a7 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -533,8 +533,7 @@ void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double *buf, int /*flag this may create or delete entry in bonus data ------------------------------------------------------------------------- */ -void AtomVecEllipsoid:: -set_shape(int i, double shapex, double shapey, double shapez) +void AtomVecEllipsoid::set_shape(int i, double shapex, double shapey, double shapez) { if (ellipsoid[i] < 0) { if (shapex == 0.0 && shapey == 0.0 && shapez == 0.0) return; From 66ed16760f93a928196d49e7d60697b93cb9e412 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 31 Oct 2020 11:48:29 -0400 Subject: [PATCH 106/195] do not allow access to rigid body properties before they are fully set up --- src/RIGID/fix_rigid.cpp | 4 ++++ src/RIGID/fix_rigid_small.cpp | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index 68c44b3e26..9ce28438d3 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -2710,11 +2710,15 @@ double FixRigid::compute_scalar() void *FixRigid::extract(const char *str, int &dim) { + dim = 0; + if (strcmp(str,"body") == 0) { + if (!setupflag) return nullptr; dim = 1; return body; } if (strcmp(str,"masstotal") == 0) { + if (!setupflag) return nullptr; dim = 1; return masstotal; } diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index e867e5bb68..1b022f35c4 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -3424,7 +3424,10 @@ int FixRigidSmall::modify_param(int narg, char **arg) void *FixRigidSmall::extract(const char *str, int &dim) { + dim = 0; + if (strcmp(str,"body") == 0) { + if (!setupflag) return nullptr; dim = 1; return atom2body; } @@ -3438,6 +3441,7 @@ void *FixRigidSmall::extract(const char *str, int &dim) // used by granular pair styles, indexed by atom2body if (strcmp(str,"masstotal") == 0) { + if (!setupflag) return nullptr; dim = 1; if (nmax_mass < nmax_body) { From 4dac7625c565658413b4c0e2fb341e40bd1ef411 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Nov 2020 14:53:33 -0500 Subject: [PATCH 107/195] error out instead of segfaulting when calling Pair::single() on pair style granular without active history --- src/GRANULAR/pair_granular.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 270234821c..41dbee3394 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -1536,6 +1536,8 @@ double PairGranular::single(int i, int j, int itype, int jtype, jlist = list->firstneigh[i]; if (use_history) { + if (fix_history == nullptr) + error->one(FLERR,"Pair::single() computation needs history"); allhistory = fix_history->firstvalue[i]; for (int jj = 0; jj < jnum; jj++) { neighprev++; From 2dc80e9521e2d9b6001b5f38f3f0637f4d2974ff Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Nov 2020 15:19:52 -0500 Subject: [PATCH 108/195] avoid crash in the case of checking an empty potential file --- src/utils.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/utils.cpp b/src/utils.cpp index 5ae76ed00d..8bd36a8065 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -862,6 +862,7 @@ std::string utils::get_potential_date(const std::string &path, const std::string reader.ignore_comments = false; char *line = reader.next_line(); + if (line == nullptr) return ""; Tokenizer words(line); while (words.has_next()) { if (words.next() == "DATE:") { @@ -881,6 +882,7 @@ std::string utils::get_potential_units(const std::string &path, const std::strin reader.ignore_comments = false; char *line = reader.next_line(); + if (line == nullptr) return ""; Tokenizer words(line); while (words.has_next()) { if (words.next() == "UNITS:") { From 6e64ce7228d29d51aaaf18cd1a32cb0a3aa8044e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Nov 2020 16:05:41 -0500 Subject: [PATCH 109/195] add Modify::replace_fix() convenience function --- src/modify.cpp | 17 +++++++++++++++++ src/modify.h | 1 + 2 files changed, 18 insertions(+) diff --git a/src/modify.cpp b/src/modify.cpp index a88d6d54cc..2d0c23d125 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -998,6 +998,23 @@ void Modify::replace_fix(const char *replaceID, add_fix(narg,arg,trysuffix); } +/* ---------------------------------------------------------------------- + convenience function to allow replacing a fix from a single string +------------------------------------------------------------------------- */ + +void Modify::replace_fix(const std::string &oldfix, + const std::string &fixcmd, int trysuffix) +{ + auto args = utils::split_words(fixcmd); + char **newarg = new char*[args.size()]; + int i=0; + for (const auto &arg : args) { + newarg[i++] = (char *)arg.c_str(); + } + replace_fix(oldfix.c_str(),args.size(),newarg,trysuffix); + delete[] newarg; +} + /* ---------------------------------------------------------------------- one instance per fix in style_fix.h ------------------------------------------------------------------------- */ diff --git a/src/modify.h b/src/modify.h index ee14baf638..a347e8486d 100644 --- a/src/modify.h +++ b/src/modify.h @@ -101,6 +101,7 @@ class Modify : protected Pointers { void add_fix(int, char **, int trysuffix=1); void add_fix(const std::string &, int trysuffix=1); void replace_fix(const char *, int, char **, int trysuffix=1); + void replace_fix(const std::string &, const std::string &, int trysuffix=1); void modify_fix(int, char **); void delete_fix(const std::string &); void delete_fix(int); From 4e147632bea1f2d28b6c36c252c2b92d754dcc47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Nov 2020 16:08:57 -0500 Subject: [PATCH 110/195] simplify call to replace_fix() --- src/GRANULAR/pair_granular.cpp | 11 ++--------- 1 file changed, 2 insertions(+), 9 deletions(-) diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 41dbee3394..a11ba0bf3d 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -1102,15 +1102,8 @@ void PairGranular::init_style() // this is so its order in the fix list is preserved if (use_history && fix_history == nullptr) { - char dnumstr[16]; - sprintf(dnumstr,"%d",size_history); - char **fixarg = new char*[4]; - fixarg[0] = (char *) "NEIGH_HISTORY_GRANULAR"; - fixarg[1] = (char *) "all"; - fixarg[2] = (char *) "NEIGH_HISTORY"; - fixarg[3] = dnumstr; - modify->replace_fix("NEIGH_HISTORY_GRANULAR_DUMMY",4,fixarg,1); - delete [] fixarg; + modify->replace_fix("NEIGH_HISTORY_GRANULAR_DUMMY","NEIGH_HISTORY_GRANULAR" + " all NEIGH_HISTORY " + std::to_string(size_history),1); int ifix = modify->find_fix("NEIGH_HISTORY_GRANULAR"); fix_history = (FixNeighHistory *) modify->fix[ifix]; fix_history->pair = this; From 0b51bba75ca1e58730bc2d7aa1f46fed9b090c47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Nov 2020 16:09:30 -0500 Subject: [PATCH 111/195] avoid division by zero --- src/GRANULAR/pair_granular.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index a11ba0bf3d..da1e7a12ad 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -1402,7 +1402,7 @@ double PairGranular::single(int i, int j, int itype, int jtype, radi = radius[i]; radj = radius[j]; radsum = radi + radj; - Reff = radi*radj/radsum; + Reff = (radsum > 0.0) ? radi*radj/radsum : 0.0; bool touchflag; E = normal_coeffs[itype][jtype][0]; From b1de97a3cdbdd81659b9671234e8ca1e9d6e86d1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 1 Nov 2020 16:10:16 -0500 Subject: [PATCH 112/195] abort with an error if Pair::single() cannot work for granular pair style --- src/GRANULAR/pair_granular.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index da1e7a12ad..1d2c7c3627 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -1398,6 +1398,10 @@ double PairGranular::single(int i, int j, int itype, int jtype, int *jlist; double *history,*allhistory; + int nall = atom->nlocal + atom->nghost; + if ((i >= nall) || (j >= nall)) + error->all(FLERR,"Not enough atoms for pair granular single function"); + double *radius = atom->radius; radi = radius[i]; radj = radius[j]; @@ -1529,8 +1533,8 @@ double PairGranular::single(int i, int j, int itype, int jtype, jlist = list->firstneigh[i]; if (use_history) { - if (fix_history == nullptr) - error->one(FLERR,"Pair::single() computation needs history"); + if ((fix_history == nullptr) || (fix_history->firstvalue == nullptr)) + error->one(FLERR,"Pair granular single computation needs history"); allhistory = fix_history->firstvalue[i]; for (int jj = 0; jj < jnum; jj++) { neighprev++; From 702041858983b844289c34f53121ac324694f3f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 2 Nov 2020 10:31:46 -0500 Subject: [PATCH 113/195] update fmtlib version 7.1.0 to 7.1.1 --- src/fmt/color.h | 9 +++++---- src/fmt/compile.h | 17 +++++++++-------- src/fmt/core.h | 28 ++++++++++++++++++---------- src/fmt/format-inl.h | 16 ++++++++++++---- src/fmt/format.h | 28 ++++++++++++++++------------ src/fmt/locale.h | 8 ++++---- src/fmtlib_format.cpp | 30 ++++++++++++++++++++++++++++++ 7 files changed, 94 insertions(+), 42 deletions(-) diff --git a/src/fmt/color.h b/src/fmt/color.h index 7891058950..94e3419d1d 100644 --- a/src/fmt/color.h +++ b/src/fmt/color.h @@ -589,10 +589,11 @@ OutputIt vformat_to( \endrst */ template >::value&& - detail::is_string::value)> -inline OutputIt format_to(OutputIt out, const text_style& ts, - const S& format_str, Args&&... args) { + bool enable = detail::is_output_iterator>::value&& + detail::is_string::value> +inline auto format_to(OutputIt out, const text_style& ts, const S& format_str, + Args&&... args) -> + typename std::enable_if::type { return vformat_to(out, ts, to_string_view(format_str), fmt::make_args_checked(format_str, args...)); } diff --git a/src/fmt/compile.h b/src/fmt/compile.h index 7db610d90f..3a33b02014 100644 --- a/src/fmt/compile.h +++ b/src/fmt/compile.h @@ -667,14 +667,15 @@ OutputIt format_to(OutputIt out, const S&, const Args&... args) { return format_to(out, compiled, args...); } -template ::value&& - std::is_base_of::value)> -format_to_n_result format_to_n(OutputIt out, size_t n, - const CompiledFormat& cf, - const Args&... args) { +template +auto format_to_n(OutputIt out, size_t n, const CompiledFormat& cf, + const Args&... args) -> + typename std::enable_if< + detail::is_output_iterator::value && + std::is_base_of::value, + format_to_n_result>::type { auto it = format_to(detail::truncating_iterator(out, n), cf, args...); return {it.base(), it.count()}; diff --git a/src/fmt/core.h b/src/fmt/core.h index 317292288d..9bd2003b28 100644 --- a/src/fmt/core.h +++ b/src/fmt/core.h @@ -18,7 +18,7 @@ #include // The fmt library version in the form major * 10000 + minor * 100 + patch. -#define FMT_VERSION 70100 +#define FMT_VERSION 70101 #ifdef __clang__ # define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__) @@ -1937,7 +1937,14 @@ template class basic_format_args { } }; -/** An alias to ``basic_format_args``. */ +#ifdef FMT_ARM_ABI_COMPATIBILITY +/** An alias to ``basic_format_args``. */ +// Separate types would result in shorter symbols but break ABI compatibility +// between clang and gcc on ARM (#1919). +using format_args = basic_format_args; +using wformat_args = basic_format_args; +#else +// DEPRECATED! These are kept for ABI compatibility. // It is a separate type rather than an alias to make symbols readable. struct format_args : basic_format_args { template @@ -1946,6 +1953,7 @@ struct format_args : basic_format_args { struct wformat_args : basic_format_args { using basic_format_args::basic_format_args; }; +#endif namespace detail { @@ -1976,10 +1984,10 @@ inline void vprint_mojibake(std::FILE*, string_view, format_args) {} // GCC 8 and earlier cannot handle std::back_insert_iterator with // vformat_to(...) overload, so SFINAE on iterator type instead. template , - FMT_ENABLE_IF(detail::is_output_iterator::value)> -OutputIt vformat_to( - OutputIt out, const S& format_str, - basic_format_args>> args) { + bool enable = detail::is_output_iterator::value> +auto vformat_to(OutputIt out, const S& format_str, + basic_format_args>> args) + -> typename std::enable_if::type { decltype(detail::get_buffer(out)) buf(detail::get_buffer_init(out)); detail::vformat_to(buf, to_string_view(format_str), args); return detail::get_iterator(buf); @@ -2031,10 +2039,10 @@ inline format_to_n_result vformat_to_n( \endrst */ template >::value)> -inline format_to_n_result format_to_n(OutputIt out, size_t n, - const S& format_str, - const Args&... args) { + bool enable = detail::is_output_iterator>::value> +inline auto format_to_n(OutputIt out, size_t n, const S& format_str, + const Args&... args) -> + typename std::enable_if>::type { const auto& vargs = fmt::make_args_checked(format_str, args...); return vformat_to_n(out, n, to_string_view(format_str), vargs); } diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h index b7cb3209c8..5d466eebbc 100644 --- a/src/fmt/format-inl.h +++ b/src/fmt/format-inl.h @@ -261,11 +261,19 @@ const uint64_t basic_data::powers_of_10_64[] = { 10000000000000000000ULL}; template -const uint32_t basic_data::zero_or_powers_of_10_32[] = {0, 0, +const uint32_t basic_data::zero_or_powers_of_10_32[] = {0, FMT_POWERS_OF_10(1)}; - template const uint64_t basic_data::zero_or_powers_of_10_64[] = { + 0, FMT_POWERS_OF_10(1), FMT_POWERS_OF_10(1000000000ULL), + 10000000000000000000ULL}; + +template +const uint32_t basic_data::zero_or_powers_of_10_32_new[] = { + 0, 0, FMT_POWERS_OF_10(1)}; + +template +const uint64_t basic_data::zero_or_powers_of_10_64_new[] = { 0, 0, FMT_POWERS_OF_10(1), FMT_POWERS_OF_10(1000000000ULL), 10000000000000000000ULL}; @@ -1756,7 +1764,7 @@ inline bool divisible_by_power_of_2(uint64_t x, int exp) FMT_NOEXCEPT { #ifdef FMT_BUILTIN_CTZLL return FMT_BUILTIN_CTZLL(x) >= exp; #else - return exp < num_bits()) && x == ((x >> exp) << exp); + return exp < num_bits() && x == ((x >> exp) << exp); #endif } @@ -1901,7 +1909,7 @@ template <> struct cache_accessor { uint64_t pow5 = data::powers_of_5_64[offset]; uint128_wrapper recovered_cache = umul128(base_cache.high(), pow5); uint128_wrapper middle_low = - umul128(base_cache.low() - (kb < 0 ? 1 : 0), pow5); + umul128(base_cache.low() - (kb < 0 ? 1u : 0u), pow5); recovered_cache += middle_low.high(); diff --git a/src/fmt/format.h b/src/fmt/format.h index fbe5045068..13b8da3028 100644 --- a/src/fmt/format.h +++ b/src/fmt/format.h @@ -866,8 +866,8 @@ template struct FMT_EXTERN_TEMPLATE_API divtest_table_entry { // Static data is placed in this class template for the header-only config. template struct FMT_EXTERN_TEMPLATE_API basic_data { static const uint64_t powers_of_10_64[]; - static const uint32_t zero_or_powers_of_10_32[]; - static const uint64_t zero_or_powers_of_10_64[]; + static const uint32_t zero_or_powers_of_10_32_new[]; + static const uint64_t zero_or_powers_of_10_64_new[]; static const uint64_t grisu_pow10_significands[]; static const int16_t grisu_pow10_exponents[]; static const divtest_table_entry divtest_table_for_pow5_32[]; @@ -891,6 +891,10 @@ template struct FMT_EXTERN_TEMPLATE_API basic_data { static const char signs[]; static const char left_padding_shifts[5]; static const char right_padding_shifts[5]; + + // DEPRECATED! These are for ABI compatibility. + static const uint32_t zero_or_powers_of_10_32[]; + static const uint64_t zero_or_powers_of_10_64[]; }; // Maps bsr(n) to ceil(log10(pow(2, bsr(n) + 1) - 1)). @@ -917,7 +921,7 @@ struct data : basic_data<> {}; inline int count_digits(uint64_t n) { // https://github.com/fmtlib/format-benchmark/blob/master/digits10 auto t = bsr2log10(FMT_BUILTIN_CLZLL(n | 1) ^ 63); - return t - (n < data::zero_or_powers_of_10_64[t]); + return t - (n < data::zero_or_powers_of_10_64_new[t]); } #else // Fallback version of count_digits used when __builtin_clz is not available. @@ -984,7 +988,7 @@ template <> int count_digits<4>(detail::fallback_uintptr n); // Optional version of count_digits for better performance on 32-bit platforms. inline int count_digits(uint32_t n) { auto t = bsr2log10(FMT_BUILTIN_CLZ(n | 1) ^ 31); - return t - (n < data::zero_or_powers_of_10_32[t]); + return t - (n < data::zero_or_powers_of_10_32_new[t]); } #endif @@ -3056,8 +3060,7 @@ struct format_handler : detail::error_handler { basic_format_parse_context parse_context; Context context; - format_handler(OutputIt out, - basic_string_view str, + format_handler(OutputIt out, basic_string_view str, basic_format_args format_args, detail::locale_ref loc) : parse_context(str), context(out, format_args, loc) {} @@ -3080,8 +3083,8 @@ struct format_handler : detail::error_handler { FMT_INLINE void on_replacement_field(int id, const Char*) { auto arg = get_arg(context, id); context.advance_to(visit_format_arg( - default_arg_formatter{ - context.out(), context.args(), context.locale()}, + default_arg_formatter{context.out(), context.args(), + context.locale()}, arg)); } @@ -3105,8 +3108,8 @@ struct format_handler : detail::error_handler { if (begin == end || *begin != '}') on_error("missing '}' in format string"); } - context.advance_to( - visit_format_arg(arg_formatter(context, &parse_context, &specs), arg)); + context.advance_to(visit_format_arg( + arg_formatter(context, &parse_context, &specs), arg)); return begin; } }; @@ -3776,8 +3779,8 @@ void detail::vformat_to( arg); return; } - format_handler> h( - out, format_str, args, loc); + format_handler> h(out, format_str, args, + loc); parse_format_string(format_str, h); } @@ -3786,6 +3789,7 @@ extern template void detail::vformat_to(detail::buffer&, string_view, basic_format_args, detail::locale_ref); namespace detail { + extern template FMT_API std::string grouping_impl(locale_ref loc); extern template FMT_API std::string grouping_impl(locale_ref loc); extern template FMT_API char thousands_sep_impl(locale_ref loc); diff --git a/src/fmt/locale.h b/src/fmt/locale.h index 517f65054f..7301bf92a2 100644 --- a/src/fmt/locale.h +++ b/src/fmt/locale.h @@ -51,10 +51,10 @@ inline OutputIt vformat_to( } template , - FMT_ENABLE_IF(detail::is_output_iterator::value)> -inline OutputIt format_to(OutputIt out, const std::locale& loc, - const S& format_str, Args&&... args) { + bool enable = detail::is_output_iterator>::value> +inline auto format_to(OutputIt out, const std::locale& loc, + const S& format_str, Args&&... args) -> + typename std::enable_if::type { const auto& vargs = fmt::make_args_checked(format_str, args...); return vformat_to(out, loc, to_string_view(format_str), vargs); } diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp index 7271341664..bca87b033b 100644 --- a/src/fmtlib_format.cpp +++ b/src/fmtlib_format.cpp @@ -23,6 +23,36 @@ int format_float(char* buf, std::size_t size, const char* format, int precision, return precision < 0 ? snprintf_ptr(buf, size, format, value) : snprintf_ptr(buf, size, format, precision, value); } + +template dragonbox::decimal_fp dragonbox::to_decimal(float x) + FMT_NOEXCEPT; +template dragonbox::decimal_fp dragonbox::to_decimal(double x) + FMT_NOEXCEPT; + +// DEPRECATED! This function exists for ABI compatibility. +template +typename basic_format_context>, + Char>::iterator +vformat_to(buffer& buf, basic_string_view format_str, + basic_format_args>>, + type_identity_t>> + args) { + using iterator = std::back_insert_iterator>; + using context = basic_format_context< + std::back_insert_iterator>>, + type_identity_t>; + auto out = iterator(buf); + format_handler h(out, format_str, args, {}); + parse_format_string(format_str, h); + return out; +} +template basic_format_context>, + char>::iterator +vformat_to(buffer&, string_view, + basic_format_args>>, + type_identity_t>>); } // namespace detail template struct FMT_INSTANTIATION_DEF_API detail::basic_data; From e8337fd128f61c8af971897e2b28b9a6a0e90ce6 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 2 Nov 2020 10:52:59 -0500 Subject: [PATCH 114/195] Safeguard against possible string overflow --- src/USER-NETCDF/dump_netcdf.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp index a50e01ce95..e1a8dfab69 100644 --- a/src/USER-NETCDF/dump_netcdf.cpp +++ b/src/USER-NETCDF/dump_netcdf.cpp @@ -183,7 +183,7 @@ DumpNetCDF::DumpNetCDF(LAMMPS *lmp, int narg, char **arg) : for (int j = 0; j < DUMP_NC_MAX_DIMS; j++) { perat[inc].field[j] = -1; } - strcpy(perat[inc].name, mangled); + strncpy(perat[inc].name, mangled, NC_FIELD_NAME_MAX); n_perat++; } From 0e8e93b2a0c9bbc1ef9e62cdf13fcc660970fd45 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 2 Nov 2020 10:59:33 -0500 Subject: [PATCH 115/195] Add space for readability --- src/integrate.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/integrate.cpp b/src/integrate.cpp index 7fc74c5db2..7d4bf36929 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -23,7 +23,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -Integrate::Integrate(LAMMPS *lmp, int /*narg*/, char **/*arg*/) : Pointers(lmp) +Integrate::Integrate(LAMMPS *lmp, int /*narg*/, char ** /*arg*/) : Pointers(lmp) { elist_global = elist_atom = nullptr; vlist_global = vlist_atom = cvlist_atom = nullptr; From c24f7acdd0d031944e90187149faba0e54cfb9eb Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 2 Nov 2020 11:00:36 -0500 Subject: [PATCH 116/195] Avoid passing invalid pointer during integrator creation --- src/update.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/update.cpp b/src/update.cpp index eebebb91be..a8a698a7f3 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -323,7 +323,12 @@ void Update::create_integrate(int narg, char **arg, int trysuffix) delete integrate; int sflag; - new_integrate(arg[0],narg-1,&arg[1],trysuffix,sflag); + + if(narg-1 > 0) { + new_integrate(arg[0],narg-1,&arg[1],trysuffix,sflag); + } else { + new_integrate(arg[0],0,nullptr,trysuffix,sflag); + } std::string estyle = arg[0]; if (sflag) { From e86b4d3a78dbaaf454bd734491c4dcc4c4bfb449 Mon Sep 17 00:00:00 2001 From: iafoss <49990208+iafoss@users.noreply.github.com> Date: Mon, 2 Nov 2020 11:54:11 -0500 Subject: [PATCH 117/195] bug fix in pair_mesont_tpm.cpp --- src/USER-MESONT/pair_mesont_tpm.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index b15a1e5b1f..9185786341 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -510,6 +510,12 @@ void PairMESONTTPM::compute(int eflag, int vflag){ // set per atom values and accumulators // reallocate per-atom arrays if necessary + if (eatom_s == nullptr) + memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); + if (eatom_b == nullptr) + memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); + if (eatom_t == nullptr) + memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); if (atom->nmax > maxeatom) { maxeatom = atom->nmax; memory->destroy(eatom); From e6643979516195965c7261053878f4b88d9aaa2b Mon Sep 17 00:00:00 2001 From: iafoss <49990208+iafoss@users.noreply.github.com> Date: Mon, 2 Nov 2020 16:12:57 -0500 Subject: [PATCH 118/195] Add files via upload --- src/USER-MESONT/pair_mesont_tpm.cpp | 1611 ++++++++++++++------------- src/USER-MESONT/pair_mesont_tpm.h | 197 ++-- 2 files changed, 907 insertions(+), 901 deletions(-) diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index 9185786341..a58f9892ed 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -1,803 +1,808 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. - - Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu -------------------------------------------------------------------------- */ - -#include "pair_mesont_tpm.h" -#include "export_mesont.h" - - -#include "atom.h" -#include "comm.h" -#include "force.h" -#include "memory.h" -#include "error.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" - -#include -#include -#include - -#include -#include -#include - -using namespace LAMMPS_NS; - -//since LAMMPS is compiled with C++ 2003, define a substitution for std::array -template -class array2003{ -public: - T& operator[] (int idx){ return data[idx];}; - const T& operator[] (int idx) const{ return data[idx];}; -private: - T data[N]; -}; - - -class MESONTList { -public: - MESONTList(const Atom* atom, const NeighList* nblist, double rc2); - ~MESONTList() {}; - //list of segments - const std::vector >& get_segments() const; - //list of triplets - const std::vector >& get_triplets() const; - //list of neighbor chains [start,end] for segments - //(use idx() to get real indexes) - const std::vector > >& get_nbs() const; - //convert idx from sorted representation to real idx - int get_idx(int idx) const; - //return list of indexes for conversion from sorted representation - const std::vector& get_idx_list() const; - //convert idx from real idx to sorted representation - int get_idxb(int idx) const; - //return list of indexes for conversion to sorted representation - const std::vector& get_idxb_list() const; - //check if the node is the end of the tube - bool is_end(int idx) const; - - array2003 get_segment(int idx) const; - array2003 get_triplet(int idx) const; - - static const int cnt_end = -1; - static const int domain_end = -2; - static const int not_cnt = -3; -private: - std::vector > chain_list, segments; - std::vector > triplets; - std::vector > > nb_chains; - std::vector index_list, index_list_b; -}; - -//============================================================================= - -inline const std::vector > > & - MESONTList::get_nbs() const { - return nb_chains; -} - -inline int MESONTList::get_idx(int idx) const { - return index_list[idx]; -} - -inline const std::vector& MESONTList::get_idx_list() const { - return index_list; -}; - - -inline int MESONTList::get_idxb(int idx) const { - return index_list_b[idx]; -} - -inline const std::vector& MESONTList::get_idxb_list() const { - return index_list_b; -}; - -inline const std::vector > & MESONTList::get_segments() - const { - return segments; -} - -inline const std::vector > & MESONTList::get_triplets() - const { - return triplets; -} - -inline array2003 MESONTList::get_segment(int idx) const { - array2003 result; - result[0] = chain_list[idx][0]; - result[1] = idx; - return result; -} - -inline array2003 MESONTList::get_triplet(int idx) const { - array2003 result; - result[0] = chain_list[idx][0]; - result[1] = idx; - result[2] = chain_list[idx][1]; - return result; -} - -inline bool MESONTList::is_end(int idx) const { - return chain_list[idx][0] == cnt_end || chain_list[idx][1] == cnt_end; -}; - -template -void vector_union(std::vector& v1, std::vector& v2, - std::vector& merged) { - std::sort(v1.begin(), v1.end()); - std::sort(v2.begin(), v2.end()); - merged.reserve(v1.size() + v2.size()); - typename std::vector::iterator it1 = v1.begin(); - typename std::vector::iterator it2 = v2.begin(); - - while (it1 != v1.end() && it2 != v2.end()) { - if (*it1 < *it2) { - if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); - ++it1; - } - else { - if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); - ++it2; - } - } - while (it1 != v1.end()) { - if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); - ++it1; - } - - while (it2 != v2.end()) { - if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); - ++it2; - } -} - -MESONTList::MESONTList(const Atom* atom, const NeighList* nblist, double /* rc2 */){ - if (atom == nullptr || nblist == nullptr) return; - //number of local atoms at the node - int nlocal = atom->nlocal; - //total number of atoms in the node and ghost shell - int nall = nblist->inum + nblist->gnum; - int ntot = atom->nlocal + atom->nghost; - tagint* const g_id = atom->tag; - tagint** const bonds = atom->bond_nt; - tagint* const chain_id = atom->molecule; - int* ilist = nblist->ilist; - - //convert bonds to local id representation - array2003 tmp_arr; - tmp_arr[0] = not_cnt; tmp_arr[1] = not_cnt; - chain_list.resize(ntot, tmp_arr); - for (int ii = 0; ii < nall; ii++) { - int i = ilist[ii]; - chain_list[i][0] = domain_end; - chain_list[i][1] = domain_end; - } - for (int ii = 0; ii < nall; ii++) { - int i = ilist[ii]; - int nnb = nblist->numneigh[i]; - for (int m = 0; m < 2; m++) - if (bonds[i][m] == cnt_end) chain_list[i][m] = cnt_end; - for (int j = 0; j < nnb; j++) { - int nb = nblist->firstneigh[i][j]; - if (bonds[i][0] == g_id[nb]){ - chain_list[i][0] = nb; - chain_list[nb][1] = i; - break; - } - } - } - - //reorder chains: index list - //list of indexes for conversion FROM reordered representation - index_list.reserve(nall); - index_list_b.resize(ntot, -1); // convert index TO reordered representation - for (int i = 0; i < ntot; i++) { - if (chain_list[i][0] == cnt_end || chain_list[i][0] == domain_end) { - index_list.push_back(i); - index_list_b[i] = index_list.size() - 1; - int idx = i; - while (1) { - idx = chain_list[idx][1]; - if (idx == cnt_end || idx == domain_end) break; - else index_list.push_back(idx); - index_list_b[idx] = index_list.size() - 1; - } - } - } - - //segment list - for (int i = 0; i < nlocal; i++) { - if (chain_list[i][0] == not_cnt) continue; - if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && - g_id[i] < g_id[chain_list[i][0]]){ - array2003 tmp_c; - tmp_c[0] = i; tmp_c[1] = chain_list[i][0]; - segments.push_back(tmp_c); - } - if (chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end && - g_id[i] < g_id[chain_list[i][1]]){ - array2003 tmp_c; - tmp_c[0] = i; tmp_c[1] = chain_list[i][1]; - segments.push_back(tmp_c); - } - } - int nbonds = segments.size(); - - //triplets - for (int i = 0; i < nlocal; i++){ - if (chain_list[i][0] == not_cnt) continue; - if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && - chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end) - triplets.push_back(get_triplet(i)); - } - - //segment neighbor list - nb_chains.resize(nbonds); - std::vector nb_list_i[2], nb_list; - for (int i = 0; i < nbonds; i++) { - //union of nb lists - for (int m = 0; m < 2; m++) { - nb_list_i[m].resize(0); - int idx = segments[i][m]; - if (idx >= nlocal) continue; - int nnb = nblist->numneigh[idx]; - for (int j = 0; j < nnb; j++) { - int jdx = nblist->firstneigh[idx][j]; - //no self interactions for nbs within the same tube - if (chain_id[jdx] == chain_id[idx] && - std::abs(index_list_b[idx] - index_list_b[jdx]) <= 5) continue; - nb_list_i[m].push_back(index_list_b[jdx]); - } - } - vector_union(nb_list_i[0], nb_list_i[1], nb_list); - - int nnb = nb_list.size(); - if (nnb > 0) { - int idx_s = nb_list[0]; - for (int j = 0; j < nnb; j++) { - //if nodes are not continuous in the sorted representation - //or represent chain ends, create a new neighbor chain - int idx_next = chain_list[index_list[nb_list[j]]][1]; - if ((j == nnb - 1) || (nb_list[j] + 1 != nb_list[j+1]) || - (idx_next == cnt_end) || (idx_next == domain_end)) { - array2003 chain; - chain[0] = idx_s; - chain[1] = nb_list[j]; - //make sure that segments having at least one node - //in the neighbor list are included - int idx0 = index_list[chain[0]]; // real id of the ends - int idx1 = index_list[chain[1]]; - if (chain_list[idx0][0] != cnt_end && - chain_list[idx0][0] != domain_end) chain[0] -= 1; - if (chain_list[idx1][1] != cnt_end && - chain_list[idx1][1] != domain_end) chain[1] += 1; - if(chain[0] != chain[1]) nb_chains[i].push_back(chain); - idx_s = (j == nnb - 1) ? -1 : nb_list[j + 1]; - } - } - } - nb_list.resize(0); - } -} - -/* ---------------------------------------------------------------------- */ - -// the cutoff distance between walls of tubes -static const double TPBRcutoff = 3.0*3.4; -int PairMESONTTPM::instance_count = 0; -/* ---------------------------------------------------------------------- */ - -PairMESONTTPM::PairMESONTTPM(LAMMPS *lmp) : Pair(lmp) { - writedata=1; - BendingMode = 0; // Harmonic bending model - TPMType = 0; // Inter-tube segment-segment interaction - tab_path = nullptr; - tab_path_length = 0; - - eatom_s = nullptr; - eatom_b = nullptr; - eatom_t = nullptr; - instance_count++; - if(instance_count > 1) error->all(FLERR, - "only a single instance of mesont/tpm pair style can be created"); -} - -/* ---------------------------------------------------------------------- */ - -PairMESONTTPM::~PairMESONTTPM() -{ - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - memory->destroy(cut); - - memory->destroy(eatom_s); - memory->destroy(eatom_b); - memory->destroy(eatom_t); - } - instance_count--; - if (tab_path != nullptr) memory->destroy(tab_path); -} - -/* ---------------------------------------------------------------------- */ - -void PairMESONTTPM::compute(int eflag, int vflag){ - ev_init(eflag,vflag); - //total number of atoms in the node and ghost shell - int nall = list->inum + list->gnum; - int ntot = atom->nlocal + atom->nghost; - int newton_pair = force->newton_pair; - if(!newton_pair) - error->all(FLERR,"Pair style mesont/tpm requires newton pair on"); - - double **x = atom->x; - double **f = atom->f; - double *r = atom->radius; - double *l = atom->length; - int *buckling = atom->buckling; - tagint *g_id = atom->tag; - - //check if cutoff is chosen correctly - double RT = mesont_lib_get_R(); - double Lmax = 0.0; - for (int ii = 0; ii < list->inum; ii++) { - int i = list->ilist[ii]; - if (Lmax < l[i]) Lmax = l[i]; - } - double Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + - std::pow((2.0*RT + TPBRcutoff),2))); - if (cut_global < Rcut_min){ - std::stringstream err; - err << "The selected cutoff is too small for the current system : " << - "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << - ", Rcut_min = " << Rcut_min; - error->all(FLERR, err.str().c_str()); - } - - //generate bonds and chain nblist - MESONTList ntlist(atom, list, cut_global*cut_global); - - //reorder data to make it contiguous within tubes - //and compatible with Fortran functions - std::vector x_sort(3*nall), f_sort(3*nall), s_sort(9*nall); - std::vector u_ts_sort(nall), u_tb_sort(nall), u_tt_sort(nall); - std::vector b_sort(nall); - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - for (int j = 0; j < 3; j++) x_sort[3*i+j] = x[idx][j]; - b_sort[i] = buckling[idx]; - } - - //bending potential - int n_triplets = ntlist.get_triplets().size(); - for (int i = 0; i < n_triplets; i++) { - const array2003& t = ntlist.get_triplets()[i]; - //idx of nodes of a triplet in sorted representation - int idx_s0 = ntlist.get_idxb(t[0]); - int idx_s1 = ntlist.get_idxb(t[1]); - int idx_s2 = ntlist.get_idxb(t[2]); - - double* X1 = &(x_sort[3*idx_s0]); - double* X2 = &(x_sort[3*idx_s1]); - double* X3 = &(x_sort[3*idx_s2]); - double& U1b = u_tb_sort[idx_s0]; - double& U2b = u_tb_sort[idx_s1]; - double& U3b = u_tb_sort[idx_s2]; - double* F1 = &(f_sort[3*idx_s0]); - double* F2 = &(f_sort[3*idx_s1]); - double* F3 = &(f_sort[3*idx_s2]); - double* S1 = &(s_sort[9*idx_s0]); - double* S2 = &(s_sort[9*idx_s1]); - double* S3 = &(s_sort[9*idx_s2]); - double& R123 = r[t[1]]; - double& L123 = l[t[1]]; - int& BBF2 = b_sort[idx_s1]; - - mesont_lib_TubeBendingForceField(U1b, U2b, U3b, F1, F2, F3, S1, S2, S3, - X1, X2, X3, R123, L123, BBF2); - } - - //share new values of buckling - if (BendingMode == 1){ - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - buckling[idx] = b_sort[i]; - } - comm->forward_comm_pair(this); - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - b_sort[i] = buckling[idx]; - } - } - - //segment-segment and segment-tube interactions - int n_segments = ntlist.get_segments().size(); - double Rmax = 0.0; - Lmax = 0.0; - for (int i = 0; i < n_segments; i++) { - const array2003& s = ntlist.get_segments()[i]; - //idx of a segment end 1 in sorted representation - int idx_s0 = ntlist.get_idxb(s[0]); - //idx of a segment end 2 in sorted representation - int idx_s1 = ntlist.get_idxb(s[1]); - double* X1 = &(x_sort[3*idx_s0]); - double* X2 = &(x_sort[3*idx_s1]); - double length = std::sqrt(std::pow(X1[0]-X2[0],2) + - std::pow(X1[1]-X2[1],2) + std::pow(X1[2]-X2[2],2)); - if (length > Lmax) Lmax = length; - double& U1t = u_tt_sort[idx_s0]; - double& U2t = u_tt_sort[idx_s1]; - double& U1s = u_ts_sort[idx_s0]; - double& U2s = u_ts_sort[idx_s1]; - double* F1 = &(f_sort[3*idx_s0]); - double* F2 = &(f_sort[3*idx_s1]); - double* S1 = &(s_sort[9*idx_s0]); - double* S2 = &(s_sort[9*idx_s1]); - double R12 = r[s[0]]; if (R12 > Rmax) Rmax = R12; - if (std::abs(R12 - RT) > 1e-3) - error->all(FLERR,"Inconsistent input and potential table"); - //assume that the length of the segment is defined by the node with - //smallest global id - double L12 = (g_id[s[0]] > g_id[s[1]]) ? l[s[1]] : l[s[0]]; - mesont_lib_TubeStretchingForceField(U1s, U2s, F1, F2, S1, S2, X1, X2, - R12, L12); - - for (int nc = 0; nc < (int)ntlist.get_nbs()[i].size(); nc++){ - //id of the beginning and end of the chain in the sorted representation - const array2003& chain = ntlist.get_nbs()[i][nc]; - int N = chain[1] - chain[0] + 1; //number of elements in the chain - int end1 = ntlist.get_idx(chain[0]); //chain ends (real representation) - int end2 = ntlist.get_idx(chain[1]); - double* X = &(x_sort[3*chain[0]]); - double* Ut = &(u_tt_sort[chain[0]]); - double* F = &(f_sort[3*chain[0]]); - double* S = &(s_sort[9*chain[0]]); - double R = r[end1]; - int* BBF = &(b_sort[chain[0]]); - int E1 = ntlist.is_end(end1); - int E2 = ntlist.is_end(end2); - - int Ee = 0; - double* Xe = X; double* Fe = F; double* Se = S; - if (!E1 && ntlist.get_triplet(end1)[0] != MESONTList::domain_end && - ntlist.get_triplet(ntlist.get_triplet(end1)[0])[0] == - MESONTList::cnt_end){ - Ee = 1; - int idx = ntlist.get_idxb(ntlist.get_triplet(end1)[0]); - Xe = &(x_sort[3*idx]); - Fe = &(f_sort[3*idx]); - Se = &(s_sort[9*idx]); - } - else if (!E2 && ntlist.get_triplet(end2)[2] != MESONTList::domain_end && - ntlist.get_triplet(ntlist.get_triplet(end2)[2])[2] == - MESONTList::cnt_end){ - Ee = 2; - int idx = ntlist.get_idxb(ntlist.get_triplet(end2)[2]); - Xe = &(x_sort[3*idx]); - Fe = &(f_sort[3*idx]); - Se = &(s_sort[9*idx]); - } - - mesont_lib_SegmentTubeForceField(U1t, U2t, Ut, F1, F2, F, Fe, S1, S2, S, - Se, X1, X2, R12, N, X, Xe, BBF, R, E1, E2, Ee, TPMType); - } - } - - //check if cutoff is chosen correctly - Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + - std::pow((2.0*Rmax + TPBRcutoff),2))); - if (cut_global < Rcut_min){ - std::stringstream err; - err << "The selected cutoff is too small for the current system : " << - "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << - ", Rcut_min = " << Rcut_min; - error->all(FLERR, err.str().c_str()); - } - - // set per atom values and accumulators - // reallocate per-atom arrays if necessary - if (eatom_s == nullptr) - memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); - if (eatom_b == nullptr) - memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); - if (eatom_t == nullptr) - memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); - if (atom->nmax > maxeatom) { - maxeatom = atom->nmax; - memory->destroy(eatom); - memory->create(eatom,comm->nthreads*maxeatom,"pair:eatom"); - memory->destroy(eatom_s); - memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); - memory->destroy(eatom_b); - memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); - memory->destroy(eatom_t); - memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); - } - - if (atom->nmax > maxvatom) { - maxvatom = atom->nmax; - memory->destroy(vatom); - memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom"); - } - - // zero accumulators - eng_vdwl = 0.0; energy_s = 0.0; - energy_b = 0.0; energy_t = 0.0; - for (int i = 0; i < 6; i++) virial[i] = 0.0; - for (int i = 0; i < ntot; i++){ - eatom[i] = 0.0; eatom_s[i] = 0.0; - eatom_b[i] = 0.0; eatom_t[i] = 0.0; - } - for (int i = 0; i < ntot; i++) - for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; - - //convert from sorted representation - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - for (int j = 0; j < 3; j++) f[idx][j] += f_sort[3*i+j]; - eatom_s[idx] = u_ts_sort[i]; - eatom_b[idx] = u_tb_sort[i]; - eatom_t[idx] = u_tt_sort[i]; - eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; - energy_s += u_ts_sort[i]; - energy_b += u_tb_sort[i]; - energy_t += u_tt_sort[i]; - vatom[idx][0] = s_sort[9*i+0]; //xx - vatom[idx][1] = s_sort[9*i+4]; //yy - vatom[idx][2] = s_sort[9*i+8]; //zz - vatom[idx][3] = s_sort[9*i+1]; //xy - vatom[idx][4] = s_sort[9*i+2]; //xz - vatom[idx][5] = s_sort[9*i+5]; //yz - for (int j = 0; j < 6; j++) virial[j] += vatom[idx][j]; - buckling[idx] = b_sort[i]; - } - eng_vdwl = energy_s + energy_b + energy_t; -} - -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairMESONTTPM::allocate(){ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(cut,n+1,n+1,"pair:cut"); -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairMESONTTPM::settings(int narg, char **arg){ - if ((narg == 0) || (narg > 4)) - error->all(FLERR,"Illegal pair_style command"); - cut_global = utils::numeric(FLERR,arg[0],false,lmp); - - // reset cutoffs that have been explicitly set - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - cut[i][j] = cut_global; - } - std::string TPMAFile = (narg > 1) ? arg[1] : "MESONT-TABTP.xrs"; - tab_path_length = TPMAFile.length(); - if (tab_path != nullptr) memory->destroy(tab_path); - //c_str returns '\0' terminated string - memory->create(tab_path,tab_path_length+1,"pair:path"); - std::memcpy(tab_path, TPMAFile.c_str(), tab_path_length+1); - mesont_lib_SetTablePath(tab_path, tab_path_length); - - if (narg > 2) { - BendingMode = utils::numeric(FLERR,arg[2],false,lmp); - if ((BendingMode < 0) || (BendingMode > 1)) - error->all(FLERR,"Incorrect BendingMode"); - } - if (narg > 3) { - TPMType = utils::numeric(FLERR,arg[3],false,lmp); - if ((TPMType < 0) || (TPMType > 1)) - error->all(FLERR,"Incorrect TPMType"); - } - - mesont_lib_TPBInit(); - int M, N; - std::ifstream in(TPMAFile); - if (!in.is_open()) error->all(FLERR,"Incorrect table path"); - std::string tmp; - std::getline(in,tmp); - std::getline(in,tmp); - std::getline(in,tmp); - in >> M >> N; - in.close(); - mesont_lib_TPMInit(M, N); - mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairMESONTTPM::coeff(int narg, char **arg){ - if ((narg < 2) || (narg > 3)) - error->all(FLERR,"Incorrect args for pair coefficients"); - - if (!allocated) allocate(); - - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); - - double cut_one = cut_global; - if (narg == 3) cut_one = utils::numeric(FLERR,arg[2],false,lmp); - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut[i][j] = cut_one; - setflag[i][j] = 1; - count++; - } - } - - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairMESONTTPM::init_one(int i, int j){ - if (setflag[i][j] == 0) { - cut[i][j] = mix_distance(cut[i][i],cut[j][j]); - } - - return cut[i][j]; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairMESONTTPM::write_restart(FILE *fp){ - write_restart_settings(fp); - - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) { - fwrite(&cut[i][j],sizeof(double),1,fp); - } - } -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairMESONTTPM::read_restart(FILE *fp){ - read_restart_settings(fp); - allocate(); - - int i,j; - int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) { - if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); - if (setflag[i][j]) { - if (me == 0) { - fread(&cut[i][j],sizeof(double),1,fp); - } - MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); - } - } -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairMESONTTPM::write_restart_settings(FILE *fp){ - fwrite(&BendingMode,sizeof(int),1,fp); - fwrite(&TPMType,sizeof(int),1,fp); - fwrite(&cut_global,sizeof(double),1,fp); - fwrite(&tab_path_length,sizeof(int),1,fp); - fwrite(tab_path,tab_path_length+1,1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairMESONTTPM::read_restart_settings(FILE *fp){ - int me = comm->me; - if (me == 0) { - fread(&BendingMode,sizeof(int),1,fp); - fread(&TPMType,sizeof(int),1,fp); - fread(&cut_global,sizeof(double),1,fp); - fread(&tab_path_length,sizeof(int),1,fp); - } - MPI_Bcast(&BendingMode,1,MPI_INT,0,world); - MPI_Bcast(&TPMType,1,MPI_INT,0,world); - MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tab_path_length,1,MPI_INT,0,world); - - if (tab_path != nullptr) memory->destroy(tab_path); - memory->create(tab_path,tab_path_length+1,"pair:path"); - if (me == 0) fread(tab_path,tab_path_length+1,1,fp); - MPI_Bcast(tab_path,tab_path_length+1,MPI_CHAR,0,world); - mesont_lib_SetTablePath(tab_path,tab_path_length); - mesont_lib_TPBInit(); - int M, N; - std::ifstream in(tab_path); - if (!in.is_open()) error->all(FLERR,"Incorrect table path"); - std::string tmp; - std::getline(in,tmp); - std::getline(in,tmp); - std::getline(in,tmp); - in >> M >> N; - in.close(); - mesont_lib_TPMInit(M, N); - mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); -} - -/* ---------------------------------------------------------------------- - proc 0 writes to data file -------------------------------------------------------------------------- */ - -void PairMESONTTPM::write_data(FILE *fp){ - for (int i = 1; i <= atom->ntypes; i++) - fprintf(fp,"%d\n",i); -} - -/* ---------------------------------------------------------------------- - proc 0 writes all pairs to data file -------------------------------------------------------------------------- */ - -void PairMESONTTPM::write_data_all(FILE *fp){ - for (int i = 1; i <= atom->ntypes; i++) - for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g\n",i,j,cut[i][j]); -} - -/* ---------------------------------------------------------------------- */ - -void PairMESONTTPM::init_style(){ - //make sure that a full list is created (including ghost nodes) - int r = neighbor->request(this,instance_me); - neighbor->requests[r]->half = false; - neighbor->requests[r]->full = true; - neighbor->requests[r]->ghost = true; -} - -void* PairMESONTTPM::extract(const char *str, int &){ - if (strcmp(str,"mesonttpm_Es_tot") == 0) return &energy_s; - else if (strcmp(str,"mesonttpm_Eb_tot") == 0) return &energy_b; - else if (strcmp(str,"mesonttpm_Et_tot") == 0) return &energy_t; - else if (strcmp(str,"mesonttpm_Es") == 0) return eatom_s; - else if (strcmp(str,"mesonttpm_Eb") == 0) return eatom_b; - else if (strcmp(str,"mesonttpm_Et") == 0) return eatom_t; - else return nullptr; -}; +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#include "pair_mesont_tpm.h" +#include "export_mesont.h" + + +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "error.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" + +#include +#include +#include + +#include +#include +#include + +using namespace LAMMPS_NS; + +//since LAMMPS is compiled with C++ 2003, define a substitution for std::array +template +class array2003{ +public: + T& operator[] (int idx){ return data[idx];}; + const T& operator[] (int idx) const{ return data[idx];}; +private: + T data[N]; +}; + + +class MESONTList { +public: + MESONTList(const Atom* atom, const NeighList* nblist, double rc2); + ~MESONTList() {}; + //list of segments + const std::vector >& get_segments() const; + //list of triplets + const std::vector >& get_triplets() const; + //list of neighbor chains [start,end] for segments + //(use idx() to get real indexes) + const std::vector > >& get_nbs() const; + //convert idx from sorted representation to real idx + int get_idx(int idx) const; + //return list of indexes for conversion from sorted representation + const std::vector& get_idx_list() const; + //convert idx from real idx to sorted representation + int get_idxb(int idx) const; + //return list of indexes for conversion to sorted representation + const std::vector& get_idxb_list() const; + //check if the node is the end of the tube + bool is_end(int idx) const; + + array2003 get_segment(int idx) const; + array2003 get_triplet(int idx) const; + + static const int cnt_end = -1; + static const int domain_end = -2; + static const int not_cnt = -3; +private: + std::vector > chain_list, segments; + std::vector > triplets; + std::vector > > nb_chains; + std::vector index_list, index_list_b; +}; + +//============================================================================= + +inline const std::vector > > & + MESONTList::get_nbs() const { + return nb_chains; +} + +inline int MESONTList::get_idx(int idx) const { + return index_list[idx]; +} + +inline const std::vector& MESONTList::get_idx_list() const { + return index_list; +}; + + +inline int MESONTList::get_idxb(int idx) const { + return index_list_b[idx]; +} + +inline const std::vector& MESONTList::get_idxb_list() const { + return index_list_b; +}; + +inline const std::vector > & MESONTList::get_segments() + const { + return segments; +} + +inline const std::vector > & MESONTList::get_triplets() + const { + return triplets; +} + +inline array2003 MESONTList::get_segment(int idx) const { + array2003 result; + result[0] = chain_list[idx][0]; + result[1] = idx; + return result; +} + +inline array2003 MESONTList::get_triplet(int idx) const { + array2003 result; + result[0] = chain_list[idx][0]; + result[1] = idx; + result[2] = chain_list[idx][1]; + return result; +} + +inline bool MESONTList::is_end(int idx) const { + return chain_list[idx][0] == cnt_end || chain_list[idx][1] == cnt_end; +}; + +template +void vector_union(std::vector& v1, std::vector& v2, + std::vector& merged) { + std::sort(v1.begin(), v1.end()); + std::sort(v2.begin(), v2.end()); + merged.reserve(v1.size() + v2.size()); + typename std::vector::iterator it1 = v1.begin(); + typename std::vector::iterator it2 = v2.begin(); + + while (it1 != v1.end() && it2 != v2.end()) { + if (*it1 < *it2) { + if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); + ++it1; + } + else { + if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); + ++it2; + } + } + while (it1 != v1.end()) { + if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); + ++it1; + } + + while (it2 != v2.end()) { + if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); + ++it2; + } +} + +MESONTList::MESONTList(const Atom* atom, const NeighList* nblist, double /* rc2 */){ + if (atom == nullptr || nblist == nullptr) return; + //number of local atoms at the node + int nlocal = atom->nlocal; + //total number of atoms in the node and ghost shell + int nall = nblist->inum + nblist->gnum; + int ntot = atom->nlocal + atom->nghost; + tagint* const g_id = atom->tag; + tagint** const bonds = atom->bond_nt; + tagint* const chain_id = atom->molecule; + int* ilist = nblist->ilist; + + //convert bonds to local id representation + array2003 tmp_arr; + tmp_arr[0] = not_cnt; tmp_arr[1] = not_cnt; + chain_list.resize(ntot, tmp_arr); + for (int ii = 0; ii < nall; ii++) { + int i = ilist[ii]; + chain_list[i][0] = domain_end; + chain_list[i][1] = domain_end; + } + for (int ii = 0; ii < nall; ii++) { + int i = ilist[ii]; + int nnb = nblist->numneigh[i]; + for (int m = 0; m < 2; m++) + if (bonds[i][m] == cnt_end) chain_list[i][m] = cnt_end; + for (int j = 0; j < nnb; j++) { + int nb = nblist->firstneigh[i][j]; + if (bonds[i][0] == g_id[nb]){ + chain_list[i][0] = nb; + chain_list[nb][1] = i; + break; + } + } + } + + //reorder chains: index list + //list of indexes for conversion FROM reordered representation + index_list.reserve(nall); + index_list_b.resize(ntot, -1); // convert index TO reordered representation + for (int i = 0; i < ntot; i++) { + if (chain_list[i][0] == cnt_end || chain_list[i][0] == domain_end) { + index_list.push_back(i); + index_list_b[i] = index_list.size() - 1; + int idx = i; + while (1) { + idx = chain_list[idx][1]; + if (idx == cnt_end || idx == domain_end) break; + else index_list.push_back(idx); + index_list_b[idx] = index_list.size() - 1; + } + } + } + + //segment list + for (int i = 0; i < nlocal; i++) { + if (chain_list[i][0] == not_cnt) continue; + if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && + g_id[i] < g_id[chain_list[i][0]]){ + array2003 tmp_c; + tmp_c[0] = i; tmp_c[1] = chain_list[i][0]; + segments.push_back(tmp_c); + } + if (chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end && + g_id[i] < g_id[chain_list[i][1]]){ + array2003 tmp_c; + tmp_c[0] = i; tmp_c[1] = chain_list[i][1]; + segments.push_back(tmp_c); + } + } + int nbonds = segments.size(); + + //triplets + for (int i = 0; i < nlocal; i++){ + if (chain_list[i][0] == not_cnt) continue; + if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && + chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end) + triplets.push_back(get_triplet(i)); + } + + //segment neighbor list + nb_chains.resize(nbonds); + std::vector nb_list_i[2], nb_list; + for (int i = 0; i < nbonds; i++) { + //union of nb lists + for (int m = 0; m < 2; m++) { + nb_list_i[m].resize(0); + int idx = segments[i][m]; + if (idx >= nlocal) continue; + int nnb = nblist->numneigh[idx]; + for (int j = 0; j < nnb; j++) { + int jdx = nblist->firstneigh[idx][j]; + //no self interactions for nbs within the same tube + if (chain_id[jdx] == chain_id[idx] && + std::abs(index_list_b[idx] - index_list_b[jdx]) <= 5) continue; + nb_list_i[m].push_back(index_list_b[jdx]); + } + } + vector_union(nb_list_i[0], nb_list_i[1], nb_list); + + int nnb = nb_list.size(); + if (nnb > 0) { + int idx_s = nb_list[0]; + for (int j = 0; j < nnb; j++) { + //if nodes are not continuous in the sorted representation + //or represent chain ends, create a new neighbor chain + int idx_next = chain_list[index_list[nb_list[j]]][1]; + if ((j == nnb - 1) || (nb_list[j] + 1 != nb_list[j+1]) || + (idx_next == cnt_end) || (idx_next == domain_end)) { + array2003 chain; + chain[0] = idx_s; + chain[1] = nb_list[j]; + //make sure that segments having at least one node + //in the neighbor list are included + int idx0 = index_list[chain[0]]; // real id of the ends + int idx1 = index_list[chain[1]]; + if (chain_list[idx0][0] != cnt_end && + chain_list[idx0][0] != domain_end) chain[0] -= 1; + if (chain_list[idx1][1] != cnt_end && + chain_list[idx1][1] != domain_end) chain[1] += 1; + if(chain[0] != chain[1]) nb_chains[i].push_back(chain); + idx_s = (j == nnb - 1) ? -1 : nb_list[j + 1]; + } + } + } + nb_list.resize(0); + } +} + +/* ---------------------------------------------------------------------- */ + +// the cutoff distance between walls of tubes +static const double TPBRcutoff = 3.0*3.4; +int PairMESONTTPM::instance_count = 0; +/* ---------------------------------------------------------------------- */ + +PairMESONTTPM::PairMESONTTPM(LAMMPS *lmp) : Pair(lmp) { + writedata=1; + BendingMode = 0; // Harmonic bending model + TPMType = 0; // Inter-tube segment-segment interaction + tab_path = nullptr; + tab_path_length = 0; + + eatom_s = nullptr; + eatom_b = nullptr; + eatom_t = nullptr; + nmax = 0; + instance_count++; + if(instance_count > 1) error->all(FLERR, + "only a single instance of mesont/tpm pair style can be created"); +} + +/* ---------------------------------------------------------------------- */ + +PairMESONTTPM::~PairMESONTTPM() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + + memory->destroy(eatom_s); + memory->destroy(eatom_b); + memory->destroy(eatom_t); + } + instance_count--; + if (tab_path != nullptr) memory->destroy(tab_path); +} + +/* ---------------------------------------------------------------------- */ + +void PairMESONTTPM::compute(int eflag, int vflag){ + // set per atom values and accumulators + // reallocate per-atom arrays if necessary + ev_init(eflag,vflag); + if (atom->nmax > nmax) { + memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); + memory->destroy(eatom_b); + memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); + memory->destroy(eatom_t); + memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); + nmax = atom->nmax; + } + //total number of atoms in the node and ghost shell + int nall = list->inum + list->gnum; + int ntot = atom->nlocal + atom->nghost; + int newton_pair = force->newton_pair; + if(!newton_pair) + error->all(FLERR,"Pair style mesont/tpm requires newton pair on"); + + double **x = atom->x; + double **f = atom->f; + double *r = atom->radius; + double *l = atom->length; + int *buckling = atom->buckling; + tagint *g_id = atom->tag; + + //check if cutoff is chosen correctly + double RT = mesont_lib_get_R(); + double Lmax = 0.0; + for (int ii = 0; ii < list->inum; ii++) { + int i = list->ilist[ii]; + if (Lmax < l[i]) Lmax = l[i]; + } + double Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + + std::pow((2.0*RT + TPBRcutoff),2))); + if (cut_global < Rcut_min){ + std::stringstream err; + err << "The selected cutoff is too small for the current system : " << + "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << + ", Rcut_min = " << Rcut_min; + error->all(FLERR, err.str().c_str()); + } + + //generate bonds and chain nblist + MESONTList ntlist(atom, list, cut_global*cut_global); + + //reorder data to make it contiguous within tubes + //and compatible with Fortran functions + std::vector x_sort(3*nall), f_sort(3*nall), s_sort(9*nall); + std::vector u_ts_sort(nall), u_tb_sort(nall), u_tt_sort(nall); + std::vector b_sort(nall); + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + for (int j = 0; j < 3; j++) x_sort[3*i+j] = x[idx][j]; + b_sort[i] = buckling[idx]; + } + + //bending potential + int n_triplets = ntlist.get_triplets().size(); + for (int i = 0; i < n_triplets; i++) { + const array2003& t = ntlist.get_triplets()[i]; + //idx of nodes of a triplet in sorted representation + int idx_s0 = ntlist.get_idxb(t[0]); + int idx_s1 = ntlist.get_idxb(t[1]); + int idx_s2 = ntlist.get_idxb(t[2]); + + double* X1 = &(x_sort[3*idx_s0]); + double* X2 = &(x_sort[3*idx_s1]); + double* X3 = &(x_sort[3*idx_s2]); + double& U1b = u_tb_sort[idx_s0]; + double& U2b = u_tb_sort[idx_s1]; + double& U3b = u_tb_sort[idx_s2]; + double* F1 = &(f_sort[3*idx_s0]); + double* F2 = &(f_sort[3*idx_s1]); + double* F3 = &(f_sort[3*idx_s2]); + double* S1 = &(s_sort[9*idx_s0]); + double* S2 = &(s_sort[9*idx_s1]); + double* S3 = &(s_sort[9*idx_s2]); + double& R123 = r[t[1]]; + double& L123 = l[t[1]]; + int& BBF2 = b_sort[idx_s1]; + + mesont_lib_TubeBendingForceField(U1b, U2b, U3b, F1, F2, F3, S1, S2, S3, + X1, X2, X3, R123, L123, BBF2); + } + + //share new values of buckling + if (BendingMode == 1){ + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + buckling[idx] = b_sort[i]; + } + comm->forward_comm_pair(this); + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + b_sort[i] = buckling[idx]; + } + } + + //segment-segment and segment-tube interactions + int n_segments = ntlist.get_segments().size(); + double Rmax = 0.0; + Lmax = 0.0; + for (int i = 0; i < n_segments; i++) { + const array2003& s = ntlist.get_segments()[i]; + //idx of a segment end 1 in sorted representation + int idx_s0 = ntlist.get_idxb(s[0]); + //idx of a segment end 2 in sorted representation + int idx_s1 = ntlist.get_idxb(s[1]); + double* X1 = &(x_sort[3*idx_s0]); + double* X2 = &(x_sort[3*idx_s1]); + double length = std::sqrt(std::pow(X1[0]-X2[0],2) + + std::pow(X1[1]-X2[1],2) + std::pow(X1[2]-X2[2],2)); + if (length > Lmax) Lmax = length; + double& U1t = u_tt_sort[idx_s0]; + double& U2t = u_tt_sort[idx_s1]; + double& U1s = u_ts_sort[idx_s0]; + double& U2s = u_ts_sort[idx_s1]; + double* F1 = &(f_sort[3*idx_s0]); + double* F2 = &(f_sort[3*idx_s1]); + double* S1 = &(s_sort[9*idx_s0]); + double* S2 = &(s_sort[9*idx_s1]); + double R12 = r[s[0]]; if (R12 > Rmax) Rmax = R12; + if (std::abs(R12 - RT) > 1e-3) + error->all(FLERR,"Inconsistent input and potential table"); + //assume that the length of the segment is defined by the node with + //smallest global id + double L12 = (g_id[s[0]] > g_id[s[1]]) ? l[s[1]] : l[s[0]]; + mesont_lib_TubeStretchingForceField(U1s, U2s, F1, F2, S1, S2, X1, X2, + R12, L12); + + for (int nc = 0; nc < (int)ntlist.get_nbs()[i].size(); nc++){ + //id of the beginning and end of the chain in the sorted representation + const array2003& chain = ntlist.get_nbs()[i][nc]; + int N = chain[1] - chain[0] + 1; //number of elements in the chain + int end1 = ntlist.get_idx(chain[0]); //chain ends (real representation) + int end2 = ntlist.get_idx(chain[1]); + double* X = &(x_sort[3*chain[0]]); + double* Ut = &(u_tt_sort[chain[0]]); + double* F = &(f_sort[3*chain[0]]); + double* S = &(s_sort[9*chain[0]]); + double R = r[end1]; + int* BBF = &(b_sort[chain[0]]); + int E1 = ntlist.is_end(end1); + int E2 = ntlist.is_end(end2); + + int Ee = 0; + double* Xe = X; double* Fe = F; double* Se = S; + if (!E1 && ntlist.get_triplet(end1)[0] != MESONTList::domain_end && + ntlist.get_triplet(ntlist.get_triplet(end1)[0])[0] == + MESONTList::cnt_end){ + Ee = 1; + int idx = ntlist.get_idxb(ntlist.get_triplet(end1)[0]); + Xe = &(x_sort[3*idx]); + Fe = &(f_sort[3*idx]); + Se = &(s_sort[9*idx]); + } + else if (!E2 && ntlist.get_triplet(end2)[2] != MESONTList::domain_end && + ntlist.get_triplet(ntlist.get_triplet(end2)[2])[2] == + MESONTList::cnt_end){ + Ee = 2; + int idx = ntlist.get_idxb(ntlist.get_triplet(end2)[2]); + Xe = &(x_sort[3*idx]); + Fe = &(f_sort[3*idx]); + Se = &(s_sort[9*idx]); + } + + mesont_lib_SegmentTubeForceField(U1t, U2t, Ut, F1, F2, F, Fe, S1, S2, S, + Se, X1, X2, R12, N, X, Xe, BBF, R, E1, E2, Ee, TPMType); + } + } + + //check if cutoff is chosen correctly + Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + + std::pow((2.0*Rmax + TPBRcutoff),2))); + if (cut_global < Rcut_min){ + std::stringstream err; + err << "The selected cutoff is too small for the current system : " << + "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << + ", Rcut_min = " << Rcut_min; + error->all(FLERR, err.str().c_str()); + } + + //convert from sorted representation + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + for (int j = 0; j < 3; j++) f[idx][j] += f_sort[3*i+j]; + buckling[idx] = b_sort[i]; + } + if(eflag){ + eng_vdwl = 0.0; energy_s = 0.0; + energy_b = 0.0; energy_t = 0.0; + for (int i = 0; i < ntot; i++){ + eatom[i] = 0.0; eatom_s[i] = 0.0; + eatom_b[i] = 0.0; eatom_t[i] = 0.0; + } + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + eatom_s[idx] = u_ts_sort[i]; + eatom_b[idx] = u_tb_sort[i]; + eatom_t[idx] = u_tt_sort[i]; + eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; + energy_s += u_ts_sort[i]; + energy_b += u_tb_sort[i]; + energy_t += u_tt_sort[i]; + } + eng_vdwl = energy_s + energy_b + energy_t; + } + if(vflag){ + for (int i = 0; i < 6; i++) virial[i] = 0.0; + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + virial[0] += s_sort[9*i+0]; //xx + virial[1] += s_sort[9*i+4]; //yy + virial[2] += s_sort[9*i+8]; //zz + virial[3] += s_sort[9*i+1]; //xy + virial[4] += s_sort[9*i+2]; //xz + virial[5] += s_sort[9*i+5]; //yz + } + } + int vflag_atom = vflag & 4; + if(vflag_atom){ + for (int i = 0; i < ntot; i++) + for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + vatom[idx][0] = s_sort[9*i+0]; //xx + vatom[idx][1] = s_sort[9*i+4]; //yy + vatom[idx][2] = s_sort[9*i+8]; //zz + vatom[idx][3] = s_sort[9*i+1]; //xy + vatom[idx][4] = s_sort[9*i+2]; //xz + vatom[idx][5] = s_sort[9*i+5]; //yz + } + } + +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairMESONTTPM::allocate(){ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cut,n+1,n+1,"pair:cut"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairMESONTTPM::settings(int narg, char **arg){ + if ((narg == 0) || (narg > 4)) + error->all(FLERR,"Illegal pair_style command"); + cut_global = utils::numeric(FLERR,arg[0],false,lmp); + + // reset cutoffs that have been explicitly set + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + cut[i][j] = cut_global; + } + std::string TPMAFile = (narg > 1) ? arg[1] : "MESONT-TABTP.xrs"; + tab_path_length = TPMAFile.length(); + if (tab_path != nullptr) memory->destroy(tab_path); + //c_str returns '\0' terminated string + memory->create(tab_path,tab_path_length+1,"pair:path"); + std::memcpy(tab_path, TPMAFile.c_str(), tab_path_length+1); + mesont_lib_SetTablePath(tab_path, tab_path_length); + + if (narg > 2) { + BendingMode = utils::numeric(FLERR,arg[2],false,lmp); + if ((BendingMode < 0) || (BendingMode > 1)) + error->all(FLERR,"Incorrect BendingMode"); + } + if (narg > 3) { + TPMType = utils::numeric(FLERR,arg[3],false,lmp); + if ((TPMType < 0) || (TPMType > 1)) + error->all(FLERR,"Incorrect TPMType"); + } + + mesont_lib_TPBInit(); + int M, N; + std::ifstream in(TPMAFile); + if (!in.is_open()) error->all(FLERR,"Incorrect table path"); + std::string tmp; + std::getline(in,tmp); + std::getline(in,tmp); + std::getline(in,tmp); + in >> M >> N; + in.close(); + mesont_lib_TPMInit(M, N); + mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairMESONTTPM::coeff(int narg, char **arg){ + if ((narg < 2) || (narg > 3)) + error->all(FLERR,"Incorrect args for pair coefficients"); + + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + + double cut_one = cut_global; + if (narg == 3) cut_one = utils::numeric(FLERR,arg[2],false,lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairMESONTTPM::init_one(int i, int j){ + if (setflag[i][j] == 0) { + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + } + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_restart(FILE *fp){ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMESONTTPM::read_restart(FILE *fp){ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&cut[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_restart_settings(FILE *fp){ + fwrite(&BendingMode,sizeof(int),1,fp); + fwrite(&TPMType,sizeof(int),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&tab_path_length,sizeof(int),1,fp); + fwrite(tab_path,tab_path_length+1,1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMESONTTPM::read_restart_settings(FILE *fp){ + int me = comm->me; + if (me == 0) { + fread(&BendingMode,sizeof(int),1,fp); + fread(&TPMType,sizeof(int),1,fp); + fread(&cut_global,sizeof(double),1,fp); + fread(&tab_path_length,sizeof(int),1,fp); + } + MPI_Bcast(&BendingMode,1,MPI_INT,0,world); + MPI_Bcast(&TPMType,1,MPI_INT,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tab_path_length,1,MPI_INT,0,world); + + if (tab_path != nullptr) memory->destroy(tab_path); + memory->create(tab_path,tab_path_length+1,"pair:path"); + if (me == 0) fread(tab_path,tab_path_length+1,1,fp); + MPI_Bcast(tab_path,tab_path_length+1,MPI_CHAR,0,world); + mesont_lib_SetTablePath(tab_path,tab_path_length); + mesont_lib_TPBInit(); + int M, N; + std::ifstream in(tab_path); + if (!in.is_open()) error->all(FLERR,"Incorrect table path"); + std::string tmp; + std::getline(in,tmp); + std::getline(in,tmp); + std::getline(in,tmp); + in >> M >> N; + in.close(); + mesont_lib_TPMInit(M, N); + mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_data(FILE *fp){ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\n",i); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_data_all(FILE *fp){ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g\n",i,j,cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +void PairMESONTTPM::init_style(){ + //make sure that a full list is created (including ghost nodes) + int r = neighbor->request(this,instance_me); + neighbor->requests[r]->half = false; + neighbor->requests[r]->full = true; + neighbor->requests[r]->ghost = true; +} + +void* PairMESONTTPM::extract(const char *str, int &){ + if (strcmp(str,"mesonttpm_Es_tot") == 0) return &energy_s; + else if (strcmp(str,"mesonttpm_Eb_tot") == 0) return &energy_b; + else if (strcmp(str,"mesonttpm_Et_tot") == 0) return &energy_t; + else if (strcmp(str,"mesonttpm_Es") == 0) return eatom_s; + else if (strcmp(str,"mesonttpm_Eb") == 0) return eatom_b; + else if (strcmp(str,"mesonttpm_Et") == 0) return eatom_t; + else return nullptr; +}; diff --git a/src/USER-MESONT/pair_mesont_tpm.h b/src/USER-MESONT/pair_mesont_tpm.h index 704556d75e..c3d71ae953 100644 --- a/src/USER-MESONT/pair_mesont_tpm.h +++ b/src/USER-MESONT/pair_mesont_tpm.h @@ -1,98 +1,99 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. - - Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(mesont/tpm,PairMESONTTPM) - -#else - -#ifndef LMP_PAIR_MESONT_TPM_H -#define LMP_PAIR_MESONT_TPM_H - -#include "pair.h" - -namespace LAMMPS_NS { - -class PairMESONTTPM : public Pair { - public: - PairMESONTTPM(class LAMMPS *); - virtual ~PairMESONTTPM(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - double init_one(int, int); - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - void write_data(FILE *); - void write_data_all(FILE *); - virtual void init_style(); - - double energy_s; // accumulated energies for stretching - double energy_b; // accumulated energies for bending - double energy_t; // accumulated energies for tube-tube interaction - double *eatom_s, *eatom_b, *eatom_t; // accumulated per-atom values - - protected: - int BendingMode, TPMType; - char* tab_path; - int tab_path_length; - double cut_global; - double **cut; - static int instance_count; - - virtual void allocate(); - virtual void *extract(const char *, int &); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Pair style mesont/tpm requires newton pair on - -newton_pair must be set to on - -E: The selected cutoff is too small for the current system - -cutoff must be increased. - -E: Illegal pair_style command - -Incorrect argument list in the style init. - -E: Incorrect table path - -Incorrect path to the table files. - -E: Incorrect BendingMode - -Self-explanatory. - -E: Incorrect TPMType - -Self-explanatory. - -E: Inconsistent input and potential table - -The tube diameter is inconsistent with the chirality specified -during generation of the potential table. - -*/ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(mesont/tpm,PairMESONTTPM) + +#else + +#ifndef LMP_PAIR_MESONT_TPM_H +#define LMP_PAIR_MESONT_TPM_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairMESONTTPM : public Pair { + public: + PairMESONTTPM(class LAMMPS *); + virtual ~PairMESONTTPM(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + virtual void init_style(); + + double energy_s; // accumulated energies for stretching + double energy_b; // accumulated energies for bending + double energy_t; // accumulated energies for tube-tube interaction + double *eatom_s, *eatom_b, *eatom_t; // accumulated per-atom values + + protected: + int BendingMode, TPMType; + char* tab_path; + int tab_path_length; + double cut_global; + double **cut; + static int instance_count; + int nmax; + + virtual void allocate(); + virtual void *extract(const char *, int &); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Pair style mesont/tpm requires newton pair on + +newton_pair must be set to on + +E: The selected cutoff is too small for the current system + +cutoff must be increased. + +E: Illegal pair_style command + +Incorrect argument list in the style init. + +E: Incorrect table path + +Incorrect path to the table files. + +E: Incorrect BendingMode + +Self-explanatory. + +E: Incorrect TPMType + +Self-explanatory. + +E: Inconsistent input and potential table + +The tube diameter is inconsistent with the chirality specified +during generation of the potential table. + +*/ From 769e7a099511f15e857e079722520576bf7ad940 Mon Sep 17 00:00:00 2001 From: iafoss Date: Mon, 2 Nov 2020 16:24:57 -0500 Subject: [PATCH 119/195] Revert "Add files via upload" This reverts commit e6643979516195965c7261053878f4b88d9aaa2b. --- src/USER-MESONT/pair_mesont_tpm.cpp | 1611 +++++++++++++-------------- src/USER-MESONT/pair_mesont_tpm.h | 197 ++-- 2 files changed, 901 insertions(+), 907 deletions(-) diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index a58f9892ed..9185786341 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -1,808 +1,803 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. - - Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu -------------------------------------------------------------------------- */ - -#include "pair_mesont_tpm.h" -#include "export_mesont.h" - - -#include "atom.h" -#include "comm.h" -#include "force.h" -#include "memory.h" -#include "error.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" - -#include -#include -#include - -#include -#include -#include - -using namespace LAMMPS_NS; - -//since LAMMPS is compiled with C++ 2003, define a substitution for std::array -template -class array2003{ -public: - T& operator[] (int idx){ return data[idx];}; - const T& operator[] (int idx) const{ return data[idx];}; -private: - T data[N]; -}; - - -class MESONTList { -public: - MESONTList(const Atom* atom, const NeighList* nblist, double rc2); - ~MESONTList() {}; - //list of segments - const std::vector >& get_segments() const; - //list of triplets - const std::vector >& get_triplets() const; - //list of neighbor chains [start,end] for segments - //(use idx() to get real indexes) - const std::vector > >& get_nbs() const; - //convert idx from sorted representation to real idx - int get_idx(int idx) const; - //return list of indexes for conversion from sorted representation - const std::vector& get_idx_list() const; - //convert idx from real idx to sorted representation - int get_idxb(int idx) const; - //return list of indexes for conversion to sorted representation - const std::vector& get_idxb_list() const; - //check if the node is the end of the tube - bool is_end(int idx) const; - - array2003 get_segment(int idx) const; - array2003 get_triplet(int idx) const; - - static const int cnt_end = -1; - static const int domain_end = -2; - static const int not_cnt = -3; -private: - std::vector > chain_list, segments; - std::vector > triplets; - std::vector > > nb_chains; - std::vector index_list, index_list_b; -}; - -//============================================================================= - -inline const std::vector > > & - MESONTList::get_nbs() const { - return nb_chains; -} - -inline int MESONTList::get_idx(int idx) const { - return index_list[idx]; -} - -inline const std::vector& MESONTList::get_idx_list() const { - return index_list; -}; - - -inline int MESONTList::get_idxb(int idx) const { - return index_list_b[idx]; -} - -inline const std::vector& MESONTList::get_idxb_list() const { - return index_list_b; -}; - -inline const std::vector > & MESONTList::get_segments() - const { - return segments; -} - -inline const std::vector > & MESONTList::get_triplets() - const { - return triplets; -} - -inline array2003 MESONTList::get_segment(int idx) const { - array2003 result; - result[0] = chain_list[idx][0]; - result[1] = idx; - return result; -} - -inline array2003 MESONTList::get_triplet(int idx) const { - array2003 result; - result[0] = chain_list[idx][0]; - result[1] = idx; - result[2] = chain_list[idx][1]; - return result; -} - -inline bool MESONTList::is_end(int idx) const { - return chain_list[idx][0] == cnt_end || chain_list[idx][1] == cnt_end; -}; - -template -void vector_union(std::vector& v1, std::vector& v2, - std::vector& merged) { - std::sort(v1.begin(), v1.end()); - std::sort(v2.begin(), v2.end()); - merged.reserve(v1.size() + v2.size()); - typename std::vector::iterator it1 = v1.begin(); - typename std::vector::iterator it2 = v2.begin(); - - while (it1 != v1.end() && it2 != v2.end()) { - if (*it1 < *it2) { - if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); - ++it1; - } - else { - if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); - ++it2; - } - } - while (it1 != v1.end()) { - if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); - ++it1; - } - - while (it2 != v2.end()) { - if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); - ++it2; - } -} - -MESONTList::MESONTList(const Atom* atom, const NeighList* nblist, double /* rc2 */){ - if (atom == nullptr || nblist == nullptr) return; - //number of local atoms at the node - int nlocal = atom->nlocal; - //total number of atoms in the node and ghost shell - int nall = nblist->inum + nblist->gnum; - int ntot = atom->nlocal + atom->nghost; - tagint* const g_id = atom->tag; - tagint** const bonds = atom->bond_nt; - tagint* const chain_id = atom->molecule; - int* ilist = nblist->ilist; - - //convert bonds to local id representation - array2003 tmp_arr; - tmp_arr[0] = not_cnt; tmp_arr[1] = not_cnt; - chain_list.resize(ntot, tmp_arr); - for (int ii = 0; ii < nall; ii++) { - int i = ilist[ii]; - chain_list[i][0] = domain_end; - chain_list[i][1] = domain_end; - } - for (int ii = 0; ii < nall; ii++) { - int i = ilist[ii]; - int nnb = nblist->numneigh[i]; - for (int m = 0; m < 2; m++) - if (bonds[i][m] == cnt_end) chain_list[i][m] = cnt_end; - for (int j = 0; j < nnb; j++) { - int nb = nblist->firstneigh[i][j]; - if (bonds[i][0] == g_id[nb]){ - chain_list[i][0] = nb; - chain_list[nb][1] = i; - break; - } - } - } - - //reorder chains: index list - //list of indexes for conversion FROM reordered representation - index_list.reserve(nall); - index_list_b.resize(ntot, -1); // convert index TO reordered representation - for (int i = 0; i < ntot; i++) { - if (chain_list[i][0] == cnt_end || chain_list[i][0] == domain_end) { - index_list.push_back(i); - index_list_b[i] = index_list.size() - 1; - int idx = i; - while (1) { - idx = chain_list[idx][1]; - if (idx == cnt_end || idx == domain_end) break; - else index_list.push_back(idx); - index_list_b[idx] = index_list.size() - 1; - } - } - } - - //segment list - for (int i = 0; i < nlocal; i++) { - if (chain_list[i][0] == not_cnt) continue; - if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && - g_id[i] < g_id[chain_list[i][0]]){ - array2003 tmp_c; - tmp_c[0] = i; tmp_c[1] = chain_list[i][0]; - segments.push_back(tmp_c); - } - if (chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end && - g_id[i] < g_id[chain_list[i][1]]){ - array2003 tmp_c; - tmp_c[0] = i; tmp_c[1] = chain_list[i][1]; - segments.push_back(tmp_c); - } - } - int nbonds = segments.size(); - - //triplets - for (int i = 0; i < nlocal; i++){ - if (chain_list[i][0] == not_cnt) continue; - if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && - chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end) - triplets.push_back(get_triplet(i)); - } - - //segment neighbor list - nb_chains.resize(nbonds); - std::vector nb_list_i[2], nb_list; - for (int i = 0; i < nbonds; i++) { - //union of nb lists - for (int m = 0; m < 2; m++) { - nb_list_i[m].resize(0); - int idx = segments[i][m]; - if (idx >= nlocal) continue; - int nnb = nblist->numneigh[idx]; - for (int j = 0; j < nnb; j++) { - int jdx = nblist->firstneigh[idx][j]; - //no self interactions for nbs within the same tube - if (chain_id[jdx] == chain_id[idx] && - std::abs(index_list_b[idx] - index_list_b[jdx]) <= 5) continue; - nb_list_i[m].push_back(index_list_b[jdx]); - } - } - vector_union(nb_list_i[0], nb_list_i[1], nb_list); - - int nnb = nb_list.size(); - if (nnb > 0) { - int idx_s = nb_list[0]; - for (int j = 0; j < nnb; j++) { - //if nodes are not continuous in the sorted representation - //or represent chain ends, create a new neighbor chain - int idx_next = chain_list[index_list[nb_list[j]]][1]; - if ((j == nnb - 1) || (nb_list[j] + 1 != nb_list[j+1]) || - (idx_next == cnt_end) || (idx_next == domain_end)) { - array2003 chain; - chain[0] = idx_s; - chain[1] = nb_list[j]; - //make sure that segments having at least one node - //in the neighbor list are included - int idx0 = index_list[chain[0]]; // real id of the ends - int idx1 = index_list[chain[1]]; - if (chain_list[idx0][0] != cnt_end && - chain_list[idx0][0] != domain_end) chain[0] -= 1; - if (chain_list[idx1][1] != cnt_end && - chain_list[idx1][1] != domain_end) chain[1] += 1; - if(chain[0] != chain[1]) nb_chains[i].push_back(chain); - idx_s = (j == nnb - 1) ? -1 : nb_list[j + 1]; - } - } - } - nb_list.resize(0); - } -} - -/* ---------------------------------------------------------------------- */ - -// the cutoff distance between walls of tubes -static const double TPBRcutoff = 3.0*3.4; -int PairMESONTTPM::instance_count = 0; -/* ---------------------------------------------------------------------- */ - -PairMESONTTPM::PairMESONTTPM(LAMMPS *lmp) : Pair(lmp) { - writedata=1; - BendingMode = 0; // Harmonic bending model - TPMType = 0; // Inter-tube segment-segment interaction - tab_path = nullptr; - tab_path_length = 0; - - eatom_s = nullptr; - eatom_b = nullptr; - eatom_t = nullptr; - nmax = 0; - instance_count++; - if(instance_count > 1) error->all(FLERR, - "only a single instance of mesont/tpm pair style can be created"); -} - -/* ---------------------------------------------------------------------- */ - -PairMESONTTPM::~PairMESONTTPM() -{ - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - memory->destroy(cut); - - memory->destroy(eatom_s); - memory->destroy(eatom_b); - memory->destroy(eatom_t); - } - instance_count--; - if (tab_path != nullptr) memory->destroy(tab_path); -} - -/* ---------------------------------------------------------------------- */ - -void PairMESONTTPM::compute(int eflag, int vflag){ - // set per atom values and accumulators - // reallocate per-atom arrays if necessary - ev_init(eflag,vflag); - if (atom->nmax > nmax) { - memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); - memory->destroy(eatom_b); - memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); - memory->destroy(eatom_t); - memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); - nmax = atom->nmax; - } - //total number of atoms in the node and ghost shell - int nall = list->inum + list->gnum; - int ntot = atom->nlocal + atom->nghost; - int newton_pair = force->newton_pair; - if(!newton_pair) - error->all(FLERR,"Pair style mesont/tpm requires newton pair on"); - - double **x = atom->x; - double **f = atom->f; - double *r = atom->radius; - double *l = atom->length; - int *buckling = atom->buckling; - tagint *g_id = atom->tag; - - //check if cutoff is chosen correctly - double RT = mesont_lib_get_R(); - double Lmax = 0.0; - for (int ii = 0; ii < list->inum; ii++) { - int i = list->ilist[ii]; - if (Lmax < l[i]) Lmax = l[i]; - } - double Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + - std::pow((2.0*RT + TPBRcutoff),2))); - if (cut_global < Rcut_min){ - std::stringstream err; - err << "The selected cutoff is too small for the current system : " << - "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << - ", Rcut_min = " << Rcut_min; - error->all(FLERR, err.str().c_str()); - } - - //generate bonds and chain nblist - MESONTList ntlist(atom, list, cut_global*cut_global); - - //reorder data to make it contiguous within tubes - //and compatible with Fortran functions - std::vector x_sort(3*nall), f_sort(3*nall), s_sort(9*nall); - std::vector u_ts_sort(nall), u_tb_sort(nall), u_tt_sort(nall); - std::vector b_sort(nall); - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - for (int j = 0; j < 3; j++) x_sort[3*i+j] = x[idx][j]; - b_sort[i] = buckling[idx]; - } - - //bending potential - int n_triplets = ntlist.get_triplets().size(); - for (int i = 0; i < n_triplets; i++) { - const array2003& t = ntlist.get_triplets()[i]; - //idx of nodes of a triplet in sorted representation - int idx_s0 = ntlist.get_idxb(t[0]); - int idx_s1 = ntlist.get_idxb(t[1]); - int idx_s2 = ntlist.get_idxb(t[2]); - - double* X1 = &(x_sort[3*idx_s0]); - double* X2 = &(x_sort[3*idx_s1]); - double* X3 = &(x_sort[3*idx_s2]); - double& U1b = u_tb_sort[idx_s0]; - double& U2b = u_tb_sort[idx_s1]; - double& U3b = u_tb_sort[idx_s2]; - double* F1 = &(f_sort[3*idx_s0]); - double* F2 = &(f_sort[3*idx_s1]); - double* F3 = &(f_sort[3*idx_s2]); - double* S1 = &(s_sort[9*idx_s0]); - double* S2 = &(s_sort[9*idx_s1]); - double* S3 = &(s_sort[9*idx_s2]); - double& R123 = r[t[1]]; - double& L123 = l[t[1]]; - int& BBF2 = b_sort[idx_s1]; - - mesont_lib_TubeBendingForceField(U1b, U2b, U3b, F1, F2, F3, S1, S2, S3, - X1, X2, X3, R123, L123, BBF2); - } - - //share new values of buckling - if (BendingMode == 1){ - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - buckling[idx] = b_sort[i]; - } - comm->forward_comm_pair(this); - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - b_sort[i] = buckling[idx]; - } - } - - //segment-segment and segment-tube interactions - int n_segments = ntlist.get_segments().size(); - double Rmax = 0.0; - Lmax = 0.0; - for (int i = 0; i < n_segments; i++) { - const array2003& s = ntlist.get_segments()[i]; - //idx of a segment end 1 in sorted representation - int idx_s0 = ntlist.get_idxb(s[0]); - //idx of a segment end 2 in sorted representation - int idx_s1 = ntlist.get_idxb(s[1]); - double* X1 = &(x_sort[3*idx_s0]); - double* X2 = &(x_sort[3*idx_s1]); - double length = std::sqrt(std::pow(X1[0]-X2[0],2) + - std::pow(X1[1]-X2[1],2) + std::pow(X1[2]-X2[2],2)); - if (length > Lmax) Lmax = length; - double& U1t = u_tt_sort[idx_s0]; - double& U2t = u_tt_sort[idx_s1]; - double& U1s = u_ts_sort[idx_s0]; - double& U2s = u_ts_sort[idx_s1]; - double* F1 = &(f_sort[3*idx_s0]); - double* F2 = &(f_sort[3*idx_s1]); - double* S1 = &(s_sort[9*idx_s0]); - double* S2 = &(s_sort[9*idx_s1]); - double R12 = r[s[0]]; if (R12 > Rmax) Rmax = R12; - if (std::abs(R12 - RT) > 1e-3) - error->all(FLERR,"Inconsistent input and potential table"); - //assume that the length of the segment is defined by the node with - //smallest global id - double L12 = (g_id[s[0]] > g_id[s[1]]) ? l[s[1]] : l[s[0]]; - mesont_lib_TubeStretchingForceField(U1s, U2s, F1, F2, S1, S2, X1, X2, - R12, L12); - - for (int nc = 0; nc < (int)ntlist.get_nbs()[i].size(); nc++){ - //id of the beginning and end of the chain in the sorted representation - const array2003& chain = ntlist.get_nbs()[i][nc]; - int N = chain[1] - chain[0] + 1; //number of elements in the chain - int end1 = ntlist.get_idx(chain[0]); //chain ends (real representation) - int end2 = ntlist.get_idx(chain[1]); - double* X = &(x_sort[3*chain[0]]); - double* Ut = &(u_tt_sort[chain[0]]); - double* F = &(f_sort[3*chain[0]]); - double* S = &(s_sort[9*chain[0]]); - double R = r[end1]; - int* BBF = &(b_sort[chain[0]]); - int E1 = ntlist.is_end(end1); - int E2 = ntlist.is_end(end2); - - int Ee = 0; - double* Xe = X; double* Fe = F; double* Se = S; - if (!E1 && ntlist.get_triplet(end1)[0] != MESONTList::domain_end && - ntlist.get_triplet(ntlist.get_triplet(end1)[0])[0] == - MESONTList::cnt_end){ - Ee = 1; - int idx = ntlist.get_idxb(ntlist.get_triplet(end1)[0]); - Xe = &(x_sort[3*idx]); - Fe = &(f_sort[3*idx]); - Se = &(s_sort[9*idx]); - } - else if (!E2 && ntlist.get_triplet(end2)[2] != MESONTList::domain_end && - ntlist.get_triplet(ntlist.get_triplet(end2)[2])[2] == - MESONTList::cnt_end){ - Ee = 2; - int idx = ntlist.get_idxb(ntlist.get_triplet(end2)[2]); - Xe = &(x_sort[3*idx]); - Fe = &(f_sort[3*idx]); - Se = &(s_sort[9*idx]); - } - - mesont_lib_SegmentTubeForceField(U1t, U2t, Ut, F1, F2, F, Fe, S1, S2, S, - Se, X1, X2, R12, N, X, Xe, BBF, R, E1, E2, Ee, TPMType); - } - } - - //check if cutoff is chosen correctly - Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + - std::pow((2.0*Rmax + TPBRcutoff),2))); - if (cut_global < Rcut_min){ - std::stringstream err; - err << "The selected cutoff is too small for the current system : " << - "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << - ", Rcut_min = " << Rcut_min; - error->all(FLERR, err.str().c_str()); - } - - //convert from sorted representation - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - for (int j = 0; j < 3; j++) f[idx][j] += f_sort[3*i+j]; - buckling[idx] = b_sort[i]; - } - if(eflag){ - eng_vdwl = 0.0; energy_s = 0.0; - energy_b = 0.0; energy_t = 0.0; - for (int i = 0; i < ntot; i++){ - eatom[i] = 0.0; eatom_s[i] = 0.0; - eatom_b[i] = 0.0; eatom_t[i] = 0.0; - } - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - eatom_s[idx] = u_ts_sort[i]; - eatom_b[idx] = u_tb_sort[i]; - eatom_t[idx] = u_tt_sort[i]; - eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; - energy_s += u_ts_sort[i]; - energy_b += u_tb_sort[i]; - energy_t += u_tt_sort[i]; - } - eng_vdwl = energy_s + energy_b + energy_t; - } - if(vflag){ - for (int i = 0; i < 6; i++) virial[i] = 0.0; - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - virial[0] += s_sort[9*i+0]; //xx - virial[1] += s_sort[9*i+4]; //yy - virial[2] += s_sort[9*i+8]; //zz - virial[3] += s_sort[9*i+1]; //xy - virial[4] += s_sort[9*i+2]; //xz - virial[5] += s_sort[9*i+5]; //yz - } - } - int vflag_atom = vflag & 4; - if(vflag_atom){ - for (int i = 0; i < ntot; i++) - for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; - for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - vatom[idx][0] = s_sort[9*i+0]; //xx - vatom[idx][1] = s_sort[9*i+4]; //yy - vatom[idx][2] = s_sort[9*i+8]; //zz - vatom[idx][3] = s_sort[9*i+1]; //xy - vatom[idx][4] = s_sort[9*i+2]; //xz - vatom[idx][5] = s_sort[9*i+5]; //yz - } - } - -} - -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairMESONTTPM::allocate(){ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(cut,n+1,n+1,"pair:cut"); -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairMESONTTPM::settings(int narg, char **arg){ - if ((narg == 0) || (narg > 4)) - error->all(FLERR,"Illegal pair_style command"); - cut_global = utils::numeric(FLERR,arg[0],false,lmp); - - // reset cutoffs that have been explicitly set - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - cut[i][j] = cut_global; - } - std::string TPMAFile = (narg > 1) ? arg[1] : "MESONT-TABTP.xrs"; - tab_path_length = TPMAFile.length(); - if (tab_path != nullptr) memory->destroy(tab_path); - //c_str returns '\0' terminated string - memory->create(tab_path,tab_path_length+1,"pair:path"); - std::memcpy(tab_path, TPMAFile.c_str(), tab_path_length+1); - mesont_lib_SetTablePath(tab_path, tab_path_length); - - if (narg > 2) { - BendingMode = utils::numeric(FLERR,arg[2],false,lmp); - if ((BendingMode < 0) || (BendingMode > 1)) - error->all(FLERR,"Incorrect BendingMode"); - } - if (narg > 3) { - TPMType = utils::numeric(FLERR,arg[3],false,lmp); - if ((TPMType < 0) || (TPMType > 1)) - error->all(FLERR,"Incorrect TPMType"); - } - - mesont_lib_TPBInit(); - int M, N; - std::ifstream in(TPMAFile); - if (!in.is_open()) error->all(FLERR,"Incorrect table path"); - std::string tmp; - std::getline(in,tmp); - std::getline(in,tmp); - std::getline(in,tmp); - in >> M >> N; - in.close(); - mesont_lib_TPMInit(M, N); - mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairMESONTTPM::coeff(int narg, char **arg){ - if ((narg < 2) || (narg > 3)) - error->all(FLERR,"Incorrect args for pair coefficients"); - - if (!allocated) allocate(); - - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); - - double cut_one = cut_global; - if (narg == 3) cut_one = utils::numeric(FLERR,arg[2],false,lmp); - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut[i][j] = cut_one; - setflag[i][j] = 1; - count++; - } - } - - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairMESONTTPM::init_one(int i, int j){ - if (setflag[i][j] == 0) { - cut[i][j] = mix_distance(cut[i][i],cut[j][j]); - } - - return cut[i][j]; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairMESONTTPM::write_restart(FILE *fp){ - write_restart_settings(fp); - - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) { - fwrite(&cut[i][j],sizeof(double),1,fp); - } - } -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairMESONTTPM::read_restart(FILE *fp){ - read_restart_settings(fp); - allocate(); - - int i,j; - int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) { - if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); - if (setflag[i][j]) { - if (me == 0) { - fread(&cut[i][j],sizeof(double),1,fp); - } - MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); - } - } -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairMESONTTPM::write_restart_settings(FILE *fp){ - fwrite(&BendingMode,sizeof(int),1,fp); - fwrite(&TPMType,sizeof(int),1,fp); - fwrite(&cut_global,sizeof(double),1,fp); - fwrite(&tab_path_length,sizeof(int),1,fp); - fwrite(tab_path,tab_path_length+1,1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairMESONTTPM::read_restart_settings(FILE *fp){ - int me = comm->me; - if (me == 0) { - fread(&BendingMode,sizeof(int),1,fp); - fread(&TPMType,sizeof(int),1,fp); - fread(&cut_global,sizeof(double),1,fp); - fread(&tab_path_length,sizeof(int),1,fp); - } - MPI_Bcast(&BendingMode,1,MPI_INT,0,world); - MPI_Bcast(&TPMType,1,MPI_INT,0,world); - MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tab_path_length,1,MPI_INT,0,world); - - if (tab_path != nullptr) memory->destroy(tab_path); - memory->create(tab_path,tab_path_length+1,"pair:path"); - if (me == 0) fread(tab_path,tab_path_length+1,1,fp); - MPI_Bcast(tab_path,tab_path_length+1,MPI_CHAR,0,world); - mesont_lib_SetTablePath(tab_path,tab_path_length); - mesont_lib_TPBInit(); - int M, N; - std::ifstream in(tab_path); - if (!in.is_open()) error->all(FLERR,"Incorrect table path"); - std::string tmp; - std::getline(in,tmp); - std::getline(in,tmp); - std::getline(in,tmp); - in >> M >> N; - in.close(); - mesont_lib_TPMInit(M, N); - mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); -} - -/* ---------------------------------------------------------------------- - proc 0 writes to data file -------------------------------------------------------------------------- */ - -void PairMESONTTPM::write_data(FILE *fp){ - for (int i = 1; i <= atom->ntypes; i++) - fprintf(fp,"%d\n",i); -} - -/* ---------------------------------------------------------------------- - proc 0 writes all pairs to data file -------------------------------------------------------------------------- */ - -void PairMESONTTPM::write_data_all(FILE *fp){ - for (int i = 1; i <= atom->ntypes; i++) - for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g\n",i,j,cut[i][j]); -} - -/* ---------------------------------------------------------------------- */ - -void PairMESONTTPM::init_style(){ - //make sure that a full list is created (including ghost nodes) - int r = neighbor->request(this,instance_me); - neighbor->requests[r]->half = false; - neighbor->requests[r]->full = true; - neighbor->requests[r]->ghost = true; -} - -void* PairMESONTTPM::extract(const char *str, int &){ - if (strcmp(str,"mesonttpm_Es_tot") == 0) return &energy_s; - else if (strcmp(str,"mesonttpm_Eb_tot") == 0) return &energy_b; - else if (strcmp(str,"mesonttpm_Et_tot") == 0) return &energy_t; - else if (strcmp(str,"mesonttpm_Es") == 0) return eatom_s; - else if (strcmp(str,"mesonttpm_Eb") == 0) return eatom_b; - else if (strcmp(str,"mesonttpm_Et") == 0) return eatom_t; - else return nullptr; -}; +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#include "pair_mesont_tpm.h" +#include "export_mesont.h" + + +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "error.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" + +#include +#include +#include + +#include +#include +#include + +using namespace LAMMPS_NS; + +//since LAMMPS is compiled with C++ 2003, define a substitution for std::array +template +class array2003{ +public: + T& operator[] (int idx){ return data[idx];}; + const T& operator[] (int idx) const{ return data[idx];}; +private: + T data[N]; +}; + + +class MESONTList { +public: + MESONTList(const Atom* atom, const NeighList* nblist, double rc2); + ~MESONTList() {}; + //list of segments + const std::vector >& get_segments() const; + //list of triplets + const std::vector >& get_triplets() const; + //list of neighbor chains [start,end] for segments + //(use idx() to get real indexes) + const std::vector > >& get_nbs() const; + //convert idx from sorted representation to real idx + int get_idx(int idx) const; + //return list of indexes for conversion from sorted representation + const std::vector& get_idx_list() const; + //convert idx from real idx to sorted representation + int get_idxb(int idx) const; + //return list of indexes for conversion to sorted representation + const std::vector& get_idxb_list() const; + //check if the node is the end of the tube + bool is_end(int idx) const; + + array2003 get_segment(int idx) const; + array2003 get_triplet(int idx) const; + + static const int cnt_end = -1; + static const int domain_end = -2; + static const int not_cnt = -3; +private: + std::vector > chain_list, segments; + std::vector > triplets; + std::vector > > nb_chains; + std::vector index_list, index_list_b; +}; + +//============================================================================= + +inline const std::vector > > & + MESONTList::get_nbs() const { + return nb_chains; +} + +inline int MESONTList::get_idx(int idx) const { + return index_list[idx]; +} + +inline const std::vector& MESONTList::get_idx_list() const { + return index_list; +}; + + +inline int MESONTList::get_idxb(int idx) const { + return index_list_b[idx]; +} + +inline const std::vector& MESONTList::get_idxb_list() const { + return index_list_b; +}; + +inline const std::vector > & MESONTList::get_segments() + const { + return segments; +} + +inline const std::vector > & MESONTList::get_triplets() + const { + return triplets; +} + +inline array2003 MESONTList::get_segment(int idx) const { + array2003 result; + result[0] = chain_list[idx][0]; + result[1] = idx; + return result; +} + +inline array2003 MESONTList::get_triplet(int idx) const { + array2003 result; + result[0] = chain_list[idx][0]; + result[1] = idx; + result[2] = chain_list[idx][1]; + return result; +} + +inline bool MESONTList::is_end(int idx) const { + return chain_list[idx][0] == cnt_end || chain_list[idx][1] == cnt_end; +}; + +template +void vector_union(std::vector& v1, std::vector& v2, + std::vector& merged) { + std::sort(v1.begin(), v1.end()); + std::sort(v2.begin(), v2.end()); + merged.reserve(v1.size() + v2.size()); + typename std::vector::iterator it1 = v1.begin(); + typename std::vector::iterator it2 = v2.begin(); + + while (it1 != v1.end() && it2 != v2.end()) { + if (*it1 < *it2) { + if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); + ++it1; + } + else { + if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); + ++it2; + } + } + while (it1 != v1.end()) { + if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); + ++it1; + } + + while (it2 != v2.end()) { + if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); + ++it2; + } +} + +MESONTList::MESONTList(const Atom* atom, const NeighList* nblist, double /* rc2 */){ + if (atom == nullptr || nblist == nullptr) return; + //number of local atoms at the node + int nlocal = atom->nlocal; + //total number of atoms in the node and ghost shell + int nall = nblist->inum + nblist->gnum; + int ntot = atom->nlocal + atom->nghost; + tagint* const g_id = atom->tag; + tagint** const bonds = atom->bond_nt; + tagint* const chain_id = atom->molecule; + int* ilist = nblist->ilist; + + //convert bonds to local id representation + array2003 tmp_arr; + tmp_arr[0] = not_cnt; tmp_arr[1] = not_cnt; + chain_list.resize(ntot, tmp_arr); + for (int ii = 0; ii < nall; ii++) { + int i = ilist[ii]; + chain_list[i][0] = domain_end; + chain_list[i][1] = domain_end; + } + for (int ii = 0; ii < nall; ii++) { + int i = ilist[ii]; + int nnb = nblist->numneigh[i]; + for (int m = 0; m < 2; m++) + if (bonds[i][m] == cnt_end) chain_list[i][m] = cnt_end; + for (int j = 0; j < nnb; j++) { + int nb = nblist->firstneigh[i][j]; + if (bonds[i][0] == g_id[nb]){ + chain_list[i][0] = nb; + chain_list[nb][1] = i; + break; + } + } + } + + //reorder chains: index list + //list of indexes for conversion FROM reordered representation + index_list.reserve(nall); + index_list_b.resize(ntot, -1); // convert index TO reordered representation + for (int i = 0; i < ntot; i++) { + if (chain_list[i][0] == cnt_end || chain_list[i][0] == domain_end) { + index_list.push_back(i); + index_list_b[i] = index_list.size() - 1; + int idx = i; + while (1) { + idx = chain_list[idx][1]; + if (idx == cnt_end || idx == domain_end) break; + else index_list.push_back(idx); + index_list_b[idx] = index_list.size() - 1; + } + } + } + + //segment list + for (int i = 0; i < nlocal; i++) { + if (chain_list[i][0] == not_cnt) continue; + if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && + g_id[i] < g_id[chain_list[i][0]]){ + array2003 tmp_c; + tmp_c[0] = i; tmp_c[1] = chain_list[i][0]; + segments.push_back(tmp_c); + } + if (chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end && + g_id[i] < g_id[chain_list[i][1]]){ + array2003 tmp_c; + tmp_c[0] = i; tmp_c[1] = chain_list[i][1]; + segments.push_back(tmp_c); + } + } + int nbonds = segments.size(); + + //triplets + for (int i = 0; i < nlocal; i++){ + if (chain_list[i][0] == not_cnt) continue; + if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && + chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end) + triplets.push_back(get_triplet(i)); + } + + //segment neighbor list + nb_chains.resize(nbonds); + std::vector nb_list_i[2], nb_list; + for (int i = 0; i < nbonds; i++) { + //union of nb lists + for (int m = 0; m < 2; m++) { + nb_list_i[m].resize(0); + int idx = segments[i][m]; + if (idx >= nlocal) continue; + int nnb = nblist->numneigh[idx]; + for (int j = 0; j < nnb; j++) { + int jdx = nblist->firstneigh[idx][j]; + //no self interactions for nbs within the same tube + if (chain_id[jdx] == chain_id[idx] && + std::abs(index_list_b[idx] - index_list_b[jdx]) <= 5) continue; + nb_list_i[m].push_back(index_list_b[jdx]); + } + } + vector_union(nb_list_i[0], nb_list_i[1], nb_list); + + int nnb = nb_list.size(); + if (nnb > 0) { + int idx_s = nb_list[0]; + for (int j = 0; j < nnb; j++) { + //if nodes are not continuous in the sorted representation + //or represent chain ends, create a new neighbor chain + int idx_next = chain_list[index_list[nb_list[j]]][1]; + if ((j == nnb - 1) || (nb_list[j] + 1 != nb_list[j+1]) || + (idx_next == cnt_end) || (idx_next == domain_end)) { + array2003 chain; + chain[0] = idx_s; + chain[1] = nb_list[j]; + //make sure that segments having at least one node + //in the neighbor list are included + int idx0 = index_list[chain[0]]; // real id of the ends + int idx1 = index_list[chain[1]]; + if (chain_list[idx0][0] != cnt_end && + chain_list[idx0][0] != domain_end) chain[0] -= 1; + if (chain_list[idx1][1] != cnt_end && + chain_list[idx1][1] != domain_end) chain[1] += 1; + if(chain[0] != chain[1]) nb_chains[i].push_back(chain); + idx_s = (j == nnb - 1) ? -1 : nb_list[j + 1]; + } + } + } + nb_list.resize(0); + } +} + +/* ---------------------------------------------------------------------- */ + +// the cutoff distance between walls of tubes +static const double TPBRcutoff = 3.0*3.4; +int PairMESONTTPM::instance_count = 0; +/* ---------------------------------------------------------------------- */ + +PairMESONTTPM::PairMESONTTPM(LAMMPS *lmp) : Pair(lmp) { + writedata=1; + BendingMode = 0; // Harmonic bending model + TPMType = 0; // Inter-tube segment-segment interaction + tab_path = nullptr; + tab_path_length = 0; + + eatom_s = nullptr; + eatom_b = nullptr; + eatom_t = nullptr; + instance_count++; + if(instance_count > 1) error->all(FLERR, + "only a single instance of mesont/tpm pair style can be created"); +} + +/* ---------------------------------------------------------------------- */ + +PairMESONTTPM::~PairMESONTTPM() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + + memory->destroy(eatom_s); + memory->destroy(eatom_b); + memory->destroy(eatom_t); + } + instance_count--; + if (tab_path != nullptr) memory->destroy(tab_path); +} + +/* ---------------------------------------------------------------------- */ + +void PairMESONTTPM::compute(int eflag, int vflag){ + ev_init(eflag,vflag); + //total number of atoms in the node and ghost shell + int nall = list->inum + list->gnum; + int ntot = atom->nlocal + atom->nghost; + int newton_pair = force->newton_pair; + if(!newton_pair) + error->all(FLERR,"Pair style mesont/tpm requires newton pair on"); + + double **x = atom->x; + double **f = atom->f; + double *r = atom->radius; + double *l = atom->length; + int *buckling = atom->buckling; + tagint *g_id = atom->tag; + + //check if cutoff is chosen correctly + double RT = mesont_lib_get_R(); + double Lmax = 0.0; + for (int ii = 0; ii < list->inum; ii++) { + int i = list->ilist[ii]; + if (Lmax < l[i]) Lmax = l[i]; + } + double Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + + std::pow((2.0*RT + TPBRcutoff),2))); + if (cut_global < Rcut_min){ + std::stringstream err; + err << "The selected cutoff is too small for the current system : " << + "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << + ", Rcut_min = " << Rcut_min; + error->all(FLERR, err.str().c_str()); + } + + //generate bonds and chain nblist + MESONTList ntlist(atom, list, cut_global*cut_global); + + //reorder data to make it contiguous within tubes + //and compatible with Fortran functions + std::vector x_sort(3*nall), f_sort(3*nall), s_sort(9*nall); + std::vector u_ts_sort(nall), u_tb_sort(nall), u_tt_sort(nall); + std::vector b_sort(nall); + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + for (int j = 0; j < 3; j++) x_sort[3*i+j] = x[idx][j]; + b_sort[i] = buckling[idx]; + } + + //bending potential + int n_triplets = ntlist.get_triplets().size(); + for (int i = 0; i < n_triplets; i++) { + const array2003& t = ntlist.get_triplets()[i]; + //idx of nodes of a triplet in sorted representation + int idx_s0 = ntlist.get_idxb(t[0]); + int idx_s1 = ntlist.get_idxb(t[1]); + int idx_s2 = ntlist.get_idxb(t[2]); + + double* X1 = &(x_sort[3*idx_s0]); + double* X2 = &(x_sort[3*idx_s1]); + double* X3 = &(x_sort[3*idx_s2]); + double& U1b = u_tb_sort[idx_s0]; + double& U2b = u_tb_sort[idx_s1]; + double& U3b = u_tb_sort[idx_s2]; + double* F1 = &(f_sort[3*idx_s0]); + double* F2 = &(f_sort[3*idx_s1]); + double* F3 = &(f_sort[3*idx_s2]); + double* S1 = &(s_sort[9*idx_s0]); + double* S2 = &(s_sort[9*idx_s1]); + double* S3 = &(s_sort[9*idx_s2]); + double& R123 = r[t[1]]; + double& L123 = l[t[1]]; + int& BBF2 = b_sort[idx_s1]; + + mesont_lib_TubeBendingForceField(U1b, U2b, U3b, F1, F2, F3, S1, S2, S3, + X1, X2, X3, R123, L123, BBF2); + } + + //share new values of buckling + if (BendingMode == 1){ + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + buckling[idx] = b_sort[i]; + } + comm->forward_comm_pair(this); + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + b_sort[i] = buckling[idx]; + } + } + + //segment-segment and segment-tube interactions + int n_segments = ntlist.get_segments().size(); + double Rmax = 0.0; + Lmax = 0.0; + for (int i = 0; i < n_segments; i++) { + const array2003& s = ntlist.get_segments()[i]; + //idx of a segment end 1 in sorted representation + int idx_s0 = ntlist.get_idxb(s[0]); + //idx of a segment end 2 in sorted representation + int idx_s1 = ntlist.get_idxb(s[1]); + double* X1 = &(x_sort[3*idx_s0]); + double* X2 = &(x_sort[3*idx_s1]); + double length = std::sqrt(std::pow(X1[0]-X2[0],2) + + std::pow(X1[1]-X2[1],2) + std::pow(X1[2]-X2[2],2)); + if (length > Lmax) Lmax = length; + double& U1t = u_tt_sort[idx_s0]; + double& U2t = u_tt_sort[idx_s1]; + double& U1s = u_ts_sort[idx_s0]; + double& U2s = u_ts_sort[idx_s1]; + double* F1 = &(f_sort[3*idx_s0]); + double* F2 = &(f_sort[3*idx_s1]); + double* S1 = &(s_sort[9*idx_s0]); + double* S2 = &(s_sort[9*idx_s1]); + double R12 = r[s[0]]; if (R12 > Rmax) Rmax = R12; + if (std::abs(R12 - RT) > 1e-3) + error->all(FLERR,"Inconsistent input and potential table"); + //assume that the length of the segment is defined by the node with + //smallest global id + double L12 = (g_id[s[0]] > g_id[s[1]]) ? l[s[1]] : l[s[0]]; + mesont_lib_TubeStretchingForceField(U1s, U2s, F1, F2, S1, S2, X1, X2, + R12, L12); + + for (int nc = 0; nc < (int)ntlist.get_nbs()[i].size(); nc++){ + //id of the beginning and end of the chain in the sorted representation + const array2003& chain = ntlist.get_nbs()[i][nc]; + int N = chain[1] - chain[0] + 1; //number of elements in the chain + int end1 = ntlist.get_idx(chain[0]); //chain ends (real representation) + int end2 = ntlist.get_idx(chain[1]); + double* X = &(x_sort[3*chain[0]]); + double* Ut = &(u_tt_sort[chain[0]]); + double* F = &(f_sort[3*chain[0]]); + double* S = &(s_sort[9*chain[0]]); + double R = r[end1]; + int* BBF = &(b_sort[chain[0]]); + int E1 = ntlist.is_end(end1); + int E2 = ntlist.is_end(end2); + + int Ee = 0; + double* Xe = X; double* Fe = F; double* Se = S; + if (!E1 && ntlist.get_triplet(end1)[0] != MESONTList::domain_end && + ntlist.get_triplet(ntlist.get_triplet(end1)[0])[0] == + MESONTList::cnt_end){ + Ee = 1; + int idx = ntlist.get_idxb(ntlist.get_triplet(end1)[0]); + Xe = &(x_sort[3*idx]); + Fe = &(f_sort[3*idx]); + Se = &(s_sort[9*idx]); + } + else if (!E2 && ntlist.get_triplet(end2)[2] != MESONTList::domain_end && + ntlist.get_triplet(ntlist.get_triplet(end2)[2])[2] == + MESONTList::cnt_end){ + Ee = 2; + int idx = ntlist.get_idxb(ntlist.get_triplet(end2)[2]); + Xe = &(x_sort[3*idx]); + Fe = &(f_sort[3*idx]); + Se = &(s_sort[9*idx]); + } + + mesont_lib_SegmentTubeForceField(U1t, U2t, Ut, F1, F2, F, Fe, S1, S2, S, + Se, X1, X2, R12, N, X, Xe, BBF, R, E1, E2, Ee, TPMType); + } + } + + //check if cutoff is chosen correctly + Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + + std::pow((2.0*Rmax + TPBRcutoff),2))); + if (cut_global < Rcut_min){ + std::stringstream err; + err << "The selected cutoff is too small for the current system : " << + "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << + ", Rcut_min = " << Rcut_min; + error->all(FLERR, err.str().c_str()); + } + + // set per atom values and accumulators + // reallocate per-atom arrays if necessary + if (eatom_s == nullptr) + memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); + if (eatom_b == nullptr) + memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); + if (eatom_t == nullptr) + memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); + if (atom->nmax > maxeatom) { + maxeatom = atom->nmax; + memory->destroy(eatom); + memory->create(eatom,comm->nthreads*maxeatom,"pair:eatom"); + memory->destroy(eatom_s); + memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); + memory->destroy(eatom_b); + memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); + memory->destroy(eatom_t); + memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); + } + + if (atom->nmax > maxvatom) { + maxvatom = atom->nmax; + memory->destroy(vatom); + memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom"); + } + + // zero accumulators + eng_vdwl = 0.0; energy_s = 0.0; + energy_b = 0.0; energy_t = 0.0; + for (int i = 0; i < 6; i++) virial[i] = 0.0; + for (int i = 0; i < ntot; i++){ + eatom[i] = 0.0; eatom_s[i] = 0.0; + eatom_b[i] = 0.0; eatom_t[i] = 0.0; + } + for (int i = 0; i < ntot; i++) + for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; + + //convert from sorted representation + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + for (int j = 0; j < 3; j++) f[idx][j] += f_sort[3*i+j]; + eatom_s[idx] = u_ts_sort[i]; + eatom_b[idx] = u_tb_sort[i]; + eatom_t[idx] = u_tt_sort[i]; + eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; + energy_s += u_ts_sort[i]; + energy_b += u_tb_sort[i]; + energy_t += u_tt_sort[i]; + vatom[idx][0] = s_sort[9*i+0]; //xx + vatom[idx][1] = s_sort[9*i+4]; //yy + vatom[idx][2] = s_sort[9*i+8]; //zz + vatom[idx][3] = s_sort[9*i+1]; //xy + vatom[idx][4] = s_sort[9*i+2]; //xz + vatom[idx][5] = s_sort[9*i+5]; //yz + for (int j = 0; j < 6; j++) virial[j] += vatom[idx][j]; + buckling[idx] = b_sort[i]; + } + eng_vdwl = energy_s + energy_b + energy_t; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairMESONTTPM::allocate(){ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cut,n+1,n+1,"pair:cut"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairMESONTTPM::settings(int narg, char **arg){ + if ((narg == 0) || (narg > 4)) + error->all(FLERR,"Illegal pair_style command"); + cut_global = utils::numeric(FLERR,arg[0],false,lmp); + + // reset cutoffs that have been explicitly set + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + cut[i][j] = cut_global; + } + std::string TPMAFile = (narg > 1) ? arg[1] : "MESONT-TABTP.xrs"; + tab_path_length = TPMAFile.length(); + if (tab_path != nullptr) memory->destroy(tab_path); + //c_str returns '\0' terminated string + memory->create(tab_path,tab_path_length+1,"pair:path"); + std::memcpy(tab_path, TPMAFile.c_str(), tab_path_length+1); + mesont_lib_SetTablePath(tab_path, tab_path_length); + + if (narg > 2) { + BendingMode = utils::numeric(FLERR,arg[2],false,lmp); + if ((BendingMode < 0) || (BendingMode > 1)) + error->all(FLERR,"Incorrect BendingMode"); + } + if (narg > 3) { + TPMType = utils::numeric(FLERR,arg[3],false,lmp); + if ((TPMType < 0) || (TPMType > 1)) + error->all(FLERR,"Incorrect TPMType"); + } + + mesont_lib_TPBInit(); + int M, N; + std::ifstream in(TPMAFile); + if (!in.is_open()) error->all(FLERR,"Incorrect table path"); + std::string tmp; + std::getline(in,tmp); + std::getline(in,tmp); + std::getline(in,tmp); + in >> M >> N; + in.close(); + mesont_lib_TPMInit(M, N); + mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairMESONTTPM::coeff(int narg, char **arg){ + if ((narg < 2) || (narg > 3)) + error->all(FLERR,"Incorrect args for pair coefficients"); + + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + + double cut_one = cut_global; + if (narg == 3) cut_one = utils::numeric(FLERR,arg[2],false,lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairMESONTTPM::init_one(int i, int j){ + if (setflag[i][j] == 0) { + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + } + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_restart(FILE *fp){ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMESONTTPM::read_restart(FILE *fp){ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&cut[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_restart_settings(FILE *fp){ + fwrite(&BendingMode,sizeof(int),1,fp); + fwrite(&TPMType,sizeof(int),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&tab_path_length,sizeof(int),1,fp); + fwrite(tab_path,tab_path_length+1,1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMESONTTPM::read_restart_settings(FILE *fp){ + int me = comm->me; + if (me == 0) { + fread(&BendingMode,sizeof(int),1,fp); + fread(&TPMType,sizeof(int),1,fp); + fread(&cut_global,sizeof(double),1,fp); + fread(&tab_path_length,sizeof(int),1,fp); + } + MPI_Bcast(&BendingMode,1,MPI_INT,0,world); + MPI_Bcast(&TPMType,1,MPI_INT,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tab_path_length,1,MPI_INT,0,world); + + if (tab_path != nullptr) memory->destroy(tab_path); + memory->create(tab_path,tab_path_length+1,"pair:path"); + if (me == 0) fread(tab_path,tab_path_length+1,1,fp); + MPI_Bcast(tab_path,tab_path_length+1,MPI_CHAR,0,world); + mesont_lib_SetTablePath(tab_path,tab_path_length); + mesont_lib_TPBInit(); + int M, N; + std::ifstream in(tab_path); + if (!in.is_open()) error->all(FLERR,"Incorrect table path"); + std::string tmp; + std::getline(in,tmp); + std::getline(in,tmp); + std::getline(in,tmp); + in >> M >> N; + in.close(); + mesont_lib_TPMInit(M, N); + mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_data(FILE *fp){ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\n",i); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_data_all(FILE *fp){ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g\n",i,j,cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +void PairMESONTTPM::init_style(){ + //make sure that a full list is created (including ghost nodes) + int r = neighbor->request(this,instance_me); + neighbor->requests[r]->half = false; + neighbor->requests[r]->full = true; + neighbor->requests[r]->ghost = true; +} + +void* PairMESONTTPM::extract(const char *str, int &){ + if (strcmp(str,"mesonttpm_Es_tot") == 0) return &energy_s; + else if (strcmp(str,"mesonttpm_Eb_tot") == 0) return &energy_b; + else if (strcmp(str,"mesonttpm_Et_tot") == 0) return &energy_t; + else if (strcmp(str,"mesonttpm_Es") == 0) return eatom_s; + else if (strcmp(str,"mesonttpm_Eb") == 0) return eatom_b; + else if (strcmp(str,"mesonttpm_Et") == 0) return eatom_t; + else return nullptr; +}; diff --git a/src/USER-MESONT/pair_mesont_tpm.h b/src/USER-MESONT/pair_mesont_tpm.h index c3d71ae953..704556d75e 100644 --- a/src/USER-MESONT/pair_mesont_tpm.h +++ b/src/USER-MESONT/pair_mesont_tpm.h @@ -1,99 +1,98 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. - - Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(mesont/tpm,PairMESONTTPM) - -#else - -#ifndef LMP_PAIR_MESONT_TPM_H -#define LMP_PAIR_MESONT_TPM_H - -#include "pair.h" - -namespace LAMMPS_NS { - -class PairMESONTTPM : public Pair { - public: - PairMESONTTPM(class LAMMPS *); - virtual ~PairMESONTTPM(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - double init_one(int, int); - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - void write_data(FILE *); - void write_data_all(FILE *); - virtual void init_style(); - - double energy_s; // accumulated energies for stretching - double energy_b; // accumulated energies for bending - double energy_t; // accumulated energies for tube-tube interaction - double *eatom_s, *eatom_b, *eatom_t; // accumulated per-atom values - - protected: - int BendingMode, TPMType; - char* tab_path; - int tab_path_length; - double cut_global; - double **cut; - static int instance_count; - int nmax; - - virtual void allocate(); - virtual void *extract(const char *, int &); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Pair style mesont/tpm requires newton pair on - -newton_pair must be set to on - -E: The selected cutoff is too small for the current system - -cutoff must be increased. - -E: Illegal pair_style command - -Incorrect argument list in the style init. - -E: Incorrect table path - -Incorrect path to the table files. - -E: Incorrect BendingMode - -Self-explanatory. - -E: Incorrect TPMType - -Self-explanatory. - -E: Inconsistent input and potential table - -The tube diameter is inconsistent with the chirality specified -during generation of the potential table. - -*/ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(mesont/tpm,PairMESONTTPM) + +#else + +#ifndef LMP_PAIR_MESONT_TPM_H +#define LMP_PAIR_MESONT_TPM_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairMESONTTPM : public Pair { + public: + PairMESONTTPM(class LAMMPS *); + virtual ~PairMESONTTPM(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + virtual void init_style(); + + double energy_s; // accumulated energies for stretching + double energy_b; // accumulated energies for bending + double energy_t; // accumulated energies for tube-tube interaction + double *eatom_s, *eatom_b, *eatom_t; // accumulated per-atom values + + protected: + int BendingMode, TPMType; + char* tab_path; + int tab_path_length; + double cut_global; + double **cut; + static int instance_count; + + virtual void allocate(); + virtual void *extract(const char *, int &); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Pair style mesont/tpm requires newton pair on + +newton_pair must be set to on + +E: The selected cutoff is too small for the current system + +cutoff must be increased. + +E: Illegal pair_style command + +Incorrect argument list in the style init. + +E: Incorrect table path + +Incorrect path to the table files. + +E: Incorrect BendingMode + +Self-explanatory. + +E: Incorrect TPMType + +Self-explanatory. + +E: Inconsistent input and potential table + +The tube diameter is inconsistent with the chirality specified +during generation of the potential table. + +*/ From 62c7aca26fb5eab910382bcefdff0ea66f38af94 Mon Sep 17 00:00:00 2001 From: iafoss Date: Mon, 2 Nov 2020 16:35:50 -0500 Subject: [PATCH 120/195] fix bug with memory allocation fix bug with eatom_s, eatom_b, eatom_t allocation --- src/USER-MESONT/pair_mesont_tpm.cpp | 115 +++++++++++++++------------- src/USER-MESONT/pair_mesont_tpm.h | 1 + 2 files changed, 61 insertions(+), 55 deletions(-) diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index 9185786341..f341a73e23 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -311,6 +311,7 @@ PairMESONTTPM::PairMESONTTPM(LAMMPS *lmp) : Pair(lmp) { eatom_s = nullptr; eatom_b = nullptr; eatom_t = nullptr; + nmax = 0; instance_count++; if(instance_count > 1) error->all(FLERR, "only a single instance of mesont/tpm pair style can be created"); @@ -336,7 +337,17 @@ PairMESONTTPM::~PairMESONTTPM() /* ---------------------------------------------------------------------- */ void PairMESONTTPM::compute(int eflag, int vflag){ + // set per atom values and accumulators + // reallocate per-atom arrays if necessary ev_init(eflag,vflag); + if (atom->nmax > nmax) { + memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); + memory->destroy(eatom_b); + memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); + memory->destroy(eatom_t); + memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); + nmax = atom->nmax; + } //total number of atoms in the node and ghost shell int nall = list->inum + list->gnum; int ntot = atom->nlocal + atom->nghost; @@ -508,64 +519,58 @@ void PairMESONTTPM::compute(int eflag, int vflag){ error->all(FLERR, err.str().c_str()); } - // set per atom values and accumulators - // reallocate per-atom arrays if necessary - if (eatom_s == nullptr) - memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); - if (eatom_b == nullptr) - memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); - if (eatom_t == nullptr) - memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); - if (atom->nmax > maxeatom) { - maxeatom = atom->nmax; - memory->destroy(eatom); - memory->create(eatom,comm->nthreads*maxeatom,"pair:eatom"); - memory->destroy(eatom_s); - memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); - memory->destroy(eatom_b); - memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); - memory->destroy(eatom_t); - memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); - } - - if (atom->nmax > maxvatom) { - maxvatom = atom->nmax; - memory->destroy(vatom); - memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom"); - } - - // zero accumulators - eng_vdwl = 0.0; energy_s = 0.0; - energy_b = 0.0; energy_t = 0.0; - for (int i = 0; i < 6; i++) virial[i] = 0.0; - for (int i = 0; i < ntot; i++){ - eatom[i] = 0.0; eatom_s[i] = 0.0; - eatom_b[i] = 0.0; eatom_t[i] = 0.0; - } - for (int i = 0; i < ntot; i++) - for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; - //convert from sorted representation for (int i = 0; i < nall; i++){ - int idx = ntlist.get_idx(i); - for (int j = 0; j < 3; j++) f[idx][j] += f_sort[3*i+j]; - eatom_s[idx] = u_ts_sort[i]; - eatom_b[idx] = u_tb_sort[i]; - eatom_t[idx] = u_tt_sort[i]; - eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; - energy_s += u_ts_sort[i]; - energy_b += u_tb_sort[i]; - energy_t += u_tt_sort[i]; - vatom[idx][0] = s_sort[9*i+0]; //xx - vatom[idx][1] = s_sort[9*i+4]; //yy - vatom[idx][2] = s_sort[9*i+8]; //zz - vatom[idx][3] = s_sort[9*i+1]; //xy - vatom[idx][4] = s_sort[9*i+2]; //xz - vatom[idx][5] = s_sort[9*i+5]; //yz - for (int j = 0; j < 6; j++) virial[j] += vatom[idx][j]; - buckling[idx] = b_sort[i]; + int idx = ntlist.get_idx(i); + for (int j = 0; j < 3; j++) f[idx][j] += f_sort[3*i+j]; + buckling[idx] = b_sort[i]; } - eng_vdwl = energy_s + energy_b + energy_t; + if(eflag){ + eng_vdwl = 0.0; energy_s = 0.0; + energy_b = 0.0; energy_t = 0.0; + for (int i = 0; i < ntot; i++){ + eatom[i] = 0.0; eatom_s[i] = 0.0; + eatom_b[i] = 0.0; eatom_t[i] = 0.0; + } + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + eatom_s[idx] = u_ts_sort[i]; + eatom_b[idx] = u_tb_sort[i]; + eatom_t[idx] = u_tt_sort[i]; + eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; + energy_s += u_ts_sort[i]; + energy_b += u_tb_sort[i]; + energy_t += u_tt_sort[i]; + } + eng_vdwl = energy_s + energy_b + energy_t; + } + if(vflag){ + for (int i = 0; i < 6; i++) virial[i] = 0.0; + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + virial[0] += s_sort[9*i+0]; //xx + virial[1] += s_sort[9*i+4]; //yy + virial[2] += s_sort[9*i+8]; //zz + virial[3] += s_sort[9*i+1]; //xy + virial[4] += s_sort[9*i+2]; //xz + virial[5] += s_sort[9*i+5]; //yz + } + } + int vflag_atom = vflag & 4; + if(vflag_atom){ + for (int i = 0; i < ntot; i++) + for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + vatom[idx][0] = s_sort[9*i+0]; //xx + vatom[idx][1] = s_sort[9*i+4]; //yy + vatom[idx][2] = s_sort[9*i+8]; //zz + vatom[idx][3] = s_sort[9*i+1]; //xy + vatom[idx][4] = s_sort[9*i+2]; //xz + vatom[idx][5] = s_sort[9*i+5]; //yz + } + } + } /* ---------------------------------------------------------------------- diff --git a/src/USER-MESONT/pair_mesont_tpm.h b/src/USER-MESONT/pair_mesont_tpm.h index 704556d75e..a18e555349 100644 --- a/src/USER-MESONT/pair_mesont_tpm.h +++ b/src/USER-MESONT/pair_mesont_tpm.h @@ -54,6 +54,7 @@ class PairMESONTTPM : public Pair { double cut_global; double **cut; static int instance_count; + int nmax; virtual void allocate(); virtual void *extract(const char *, int &); From 559d6b10cfb93f3a59b0318b991b70ed092db429 Mon Sep 17 00:00:00 2001 From: iafoss Date: Mon, 2 Nov 2020 16:39:13 -0500 Subject: [PATCH 121/195] fix bug with memory allocation --- src/USER-MESONT/pair_mesont_tpm.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index f341a73e23..720a821aa6 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -341,6 +341,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ // reallocate per-atom arrays if necessary ev_init(eflag,vflag); if (atom->nmax > nmax) { + memory->destroy(eatom_s); memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); memory->destroy(eatom_b); memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); From aff54e948a5890c96864cc2d5a31b318f1909961 Mon Sep 17 00:00:00 2001 From: iafoss Date: Mon, 2 Nov 2020 18:39:34 -0500 Subject: [PATCH 122/195] eflag fix --- src/USER-MESONT/pair_mesont_tpm.cpp | 32 +++++++++++++++++------------ 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index 720a821aa6..08b43b122f 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -49,7 +49,7 @@ private: class MESONTList { public: - MESONTList(const Atom* atom, const NeighList* nblist, double rc2); + MESONTList(const Atom* atom, const NeighList* nblist); ~MESONTList() {}; //list of segments const std::vector >& get_segments() const; @@ -165,12 +165,13 @@ void vector_union(std::vector& v1, std::vector& v2, } } -MESONTList::MESONTList(const Atom* atom, const NeighList* nblist, double /* rc2 */){ +MESONTList::MESONTList(const Atom* atom, const NeighList* nblist){ if (atom == nullptr || nblist == nullptr) return; //number of local atoms at the node int nlocal = atom->nlocal; - //total number of atoms in the node and ghost shell + //total number of atoms in the node and ghost shell treated as NTs int nall = nblist->inum + nblist->gnum; + //total number of atoms in the node and ghost shell int ntot = atom->nlocal + atom->nghost; tagint* const g_id = atom->tag; tagint** const bonds = atom->bond_nt; @@ -340,7 +341,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ // set per atom values and accumulators // reallocate per-atom arrays if necessary ev_init(eflag,vflag); - if (atom->nmax > nmax) { + if (atom->nmax > nmax && eflag_atom) { memory->destroy(eatom_s); memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); memory->destroy(eatom_b); @@ -349,8 +350,9 @@ void PairMESONTTPM::compute(int eflag, int vflag){ memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); nmax = atom->nmax; } - //total number of atoms in the node and ghost shell + //total number of atoms in the node and ghost shell treated as NTs int nall = list->inum + list->gnum; + //total number of atoms in the node and ghost shell int ntot = atom->nlocal + atom->nghost; int newton_pair = force->newton_pair; if(!newton_pair) @@ -381,7 +383,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ } //generate bonds and chain nblist - MESONTList ntlist(atom, list, cut_global*cut_global); + MESONTList ntlist(atom, list); //reorder data to make it contiguous within tubes //and compatible with Fortran functions @@ -526,9 +528,18 @@ void PairMESONTTPM::compute(int eflag, int vflag){ for (int j = 0; j < 3; j++) f[idx][j] += f_sort[3*i+j]; buckling[idx] = b_sort[i]; } - if(eflag){ + if(eflag_global){ eng_vdwl = 0.0; energy_s = 0.0; energy_b = 0.0; energy_t = 0.0; + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + energy_s += u_ts_sort[i]; + energy_b += u_tb_sort[i]; + energy_t += u_tt_sort[i]; + } + eng_vdwl = energy_s + energy_b + energy_t; + } + if(eflag_atom){ for (int i = 0; i < ntot; i++){ eatom[i] = 0.0; eatom_s[i] = 0.0; eatom_b[i] = 0.0; eatom_t[i] = 0.0; @@ -539,13 +550,9 @@ void PairMESONTTPM::compute(int eflag, int vflag){ eatom_b[idx] = u_tb_sort[i]; eatom_t[idx] = u_tt_sort[i]; eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; - energy_s += u_ts_sort[i]; - energy_b += u_tb_sort[i]; - energy_t += u_tt_sort[i]; } - eng_vdwl = energy_s + energy_b + energy_t; } - if(vflag){ + if(vflag_global){ for (int i = 0; i < 6; i++) virial[i] = 0.0; for (int i = 0; i < nall; i++){ int idx = ntlist.get_idx(i); @@ -557,7 +564,6 @@ void PairMESONTTPM::compute(int eflag, int vflag){ virial[5] += s_sort[9*i+5]; //yz } } - int vflag_atom = vflag & 4; if(vflag_atom){ for (int i = 0; i < ntot; i++) for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; From 4d19b8bf3ad955837740ce7901510c3034a881f2 Mon Sep 17 00:00:00 2001 From: iafoss Date: Mon, 2 Nov 2020 19:38:56 -0500 Subject: [PATCH 123/195] stype adjustment --- src/USER-MESONT/pair_mesont_tpm.cpp | 82 ++++++++++++++--------------- 1 file changed, 41 insertions(+), 41 deletions(-) diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index 08b43b122f..2fe5b2036f 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -40,7 +40,7 @@ using namespace LAMMPS_NS; template class array2003{ public: - T& operator[] (int idx){ return data[idx];}; + T& operator[] (int idx) { return data[idx];}; const T& operator[] (int idx) const{ return data[idx];}; private: T data[N]; @@ -165,7 +165,7 @@ void vector_union(std::vector& v1, std::vector& v2, } } -MESONTList::MESONTList(const Atom* atom, const NeighList* nblist){ +MESONTList::MESONTList(const Atom* atom, const NeighList* nblist) { if (atom == nullptr || nblist == nullptr) return; //number of local atoms at the node int nlocal = atom->nlocal; @@ -194,7 +194,7 @@ MESONTList::MESONTList(const Atom* atom, const NeighList* nblist){ if (bonds[i][m] == cnt_end) chain_list[i][m] = cnt_end; for (int j = 0; j < nnb; j++) { int nb = nblist->firstneigh[i][j]; - if (bonds[i][0] == g_id[nb]){ + if (bonds[i][0] == g_id[nb]) { chain_list[i][0] = nb; chain_list[nb][1] = i; break; @@ -224,13 +224,13 @@ MESONTList::MESONTList(const Atom* atom, const NeighList* nblist){ for (int i = 0; i < nlocal; i++) { if (chain_list[i][0] == not_cnt) continue; if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && - g_id[i] < g_id[chain_list[i][0]]){ + g_id[i] < g_id[chain_list[i][0]]) { array2003 tmp_c; tmp_c[0] = i; tmp_c[1] = chain_list[i][0]; segments.push_back(tmp_c); } if (chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end && - g_id[i] < g_id[chain_list[i][1]]){ + g_id[i] < g_id[chain_list[i][1]]) { array2003 tmp_c; tmp_c[0] = i; tmp_c[1] = chain_list[i][1]; segments.push_back(tmp_c); @@ -239,7 +239,7 @@ MESONTList::MESONTList(const Atom* atom, const NeighList* nblist){ int nbonds = segments.size(); //triplets - for (int i = 0; i < nlocal; i++){ + for (int i = 0; i < nlocal; i++) { if (chain_list[i][0] == not_cnt) continue; if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end) @@ -286,7 +286,7 @@ MESONTList::MESONTList(const Atom* atom, const NeighList* nblist){ chain_list[idx0][0] != domain_end) chain[0] -= 1; if (chain_list[idx1][1] != cnt_end && chain_list[idx1][1] != domain_end) chain[1] += 1; - if(chain[0] != chain[1]) nb_chains[i].push_back(chain); + if (chain[0] != chain[1]) nb_chains[i].push_back(chain); idx_s = (j == nnb - 1) ? -1 : nb_list[j + 1]; } } @@ -314,7 +314,7 @@ PairMESONTTPM::PairMESONTTPM(LAMMPS *lmp) : Pair(lmp) { eatom_t = nullptr; nmax = 0; instance_count++; - if(instance_count > 1) error->all(FLERR, + if (instance_count > 1) error->all(FLERR, "only a single instance of mesont/tpm pair style can be created"); } @@ -337,7 +337,7 @@ PairMESONTTPM::~PairMESONTTPM() /* ---------------------------------------------------------------------- */ -void PairMESONTTPM::compute(int eflag, int vflag){ +void PairMESONTTPM::compute(int eflag, int vflag) { // set per atom values and accumulators // reallocate per-atom arrays if necessary ev_init(eflag,vflag); @@ -355,7 +355,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ //total number of atoms in the node and ghost shell int ntot = atom->nlocal + atom->nghost; int newton_pair = force->newton_pair; - if(!newton_pair) + if (!newton_pair) error->all(FLERR,"Pair style mesont/tpm requires newton pair on"); double **x = atom->x; @@ -374,7 +374,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ } double Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + std::pow((2.0*RT + TPBRcutoff),2))); - if (cut_global < Rcut_min){ + if (cut_global < Rcut_min) { std::stringstream err; err << "The selected cutoff is too small for the current system : " << "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << @@ -390,7 +390,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ std::vector x_sort(3*nall), f_sort(3*nall), s_sort(9*nall); std::vector u_ts_sort(nall), u_tb_sort(nall), u_tt_sort(nall); std::vector b_sort(nall); - for (int i = 0; i < nall; i++){ + for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); for (int j = 0; j < 3; j++) x_sort[3*i+j] = x[idx][j]; b_sort[i] = buckling[idx]; @@ -426,13 +426,13 @@ void PairMESONTTPM::compute(int eflag, int vflag){ } //share new values of buckling - if (BendingMode == 1){ - for (int i = 0; i < nall; i++){ + if (BendingMode == 1) { + for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); buckling[idx] = b_sort[i]; } comm->forward_comm_pair(this); - for (int i = 0; i < nall; i++){ + for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); b_sort[i] = buckling[idx]; } @@ -470,7 +470,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ mesont_lib_TubeStretchingForceField(U1s, U2s, F1, F2, S1, S2, X1, X2, R12, L12); - for (int nc = 0; nc < (int)ntlist.get_nbs()[i].size(); nc++){ + for (int nc = 0; nc < (int)ntlist.get_nbs()[i].size(); nc++) { //id of the beginning and end of the chain in the sorted representation const array2003& chain = ntlist.get_nbs()[i][nc]; int N = chain[1] - chain[0] + 1; //number of elements in the chain @@ -489,7 +489,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ double* Xe = X; double* Fe = F; double* Se = S; if (!E1 && ntlist.get_triplet(end1)[0] != MESONTList::domain_end && ntlist.get_triplet(ntlist.get_triplet(end1)[0])[0] == - MESONTList::cnt_end){ + MESONTList::cnt_end) { Ee = 1; int idx = ntlist.get_idxb(ntlist.get_triplet(end1)[0]); Xe = &(x_sort[3*idx]); @@ -498,7 +498,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ } else if (!E2 && ntlist.get_triplet(end2)[2] != MESONTList::domain_end && ntlist.get_triplet(ntlist.get_triplet(end2)[2])[2] == - MESONTList::cnt_end){ + MESONTList::cnt_end) { Ee = 2; int idx = ntlist.get_idxb(ntlist.get_triplet(end2)[2]); Xe = &(x_sort[3*idx]); @@ -514,7 +514,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ //check if cutoff is chosen correctly Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + std::pow((2.0*Rmax + TPBRcutoff),2))); - if (cut_global < Rcut_min){ + if (cut_global < Rcut_min) { std::stringstream err; err << "The selected cutoff is too small for the current system : " << "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << @@ -523,15 +523,15 @@ void PairMESONTTPM::compute(int eflag, int vflag){ } //convert from sorted representation - for (int i = 0; i < nall; i++){ + for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); for (int j = 0; j < 3; j++) f[idx][j] += f_sort[3*i+j]; buckling[idx] = b_sort[i]; } - if(eflag_global){ + if (eflag_global) { eng_vdwl = 0.0; energy_s = 0.0; energy_b = 0.0; energy_t = 0.0; - for (int i = 0; i < nall; i++){ + for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); energy_s += u_ts_sort[i]; energy_b += u_tb_sort[i]; @@ -539,12 +539,12 @@ void PairMESONTTPM::compute(int eflag, int vflag){ } eng_vdwl = energy_s + energy_b + energy_t; } - if(eflag_atom){ - for (int i = 0; i < ntot; i++){ + if (eflag_atom) { + for (int i = 0; i < ntot; i++) { eatom[i] = 0.0; eatom_s[i] = 0.0; eatom_b[i] = 0.0; eatom_t[i] = 0.0; } - for (int i = 0; i < nall; i++){ + for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); eatom_s[idx] = u_ts_sort[i]; eatom_b[idx] = u_tb_sort[i]; @@ -552,9 +552,9 @@ void PairMESONTTPM::compute(int eflag, int vflag){ eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; } } - if(vflag_global){ + if (vflag_global) { for (int i = 0; i < 6; i++) virial[i] = 0.0; - for (int i = 0; i < nall; i++){ + for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); virial[0] += s_sort[9*i+0]; //xx virial[1] += s_sort[9*i+4]; //yy @@ -564,10 +564,10 @@ void PairMESONTTPM::compute(int eflag, int vflag){ virial[5] += s_sort[9*i+5]; //yz } } - if(vflag_atom){ + if (vflag_atom) { for (int i = 0; i < ntot; i++) for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; - for (int i = 0; i < nall; i++){ + for (int i = 0; i < nall; i++) { int idx = ntlist.get_idx(i); vatom[idx][0] = s_sort[9*i+0]; //xx vatom[idx][1] = s_sort[9*i+4]; //yy @@ -584,7 +584,7 @@ void PairMESONTTPM::compute(int eflag, int vflag){ allocate all arrays ------------------------------------------------------------------------- */ -void PairMESONTTPM::allocate(){ +void PairMESONTTPM::allocate() { allocated = 1; int n = atom->ntypes; @@ -601,7 +601,7 @@ void PairMESONTTPM::allocate(){ global settings ------------------------------------------------------------------------- */ -void PairMESONTTPM::settings(int narg, char **arg){ +void PairMESONTTPM::settings(int narg, char **arg) { if ((narg == 0) || (narg > 4)) error->all(FLERR,"Illegal pair_style command"); cut_global = utils::numeric(FLERR,arg[0],false,lmp); @@ -650,7 +650,7 @@ void PairMESONTTPM::settings(int narg, char **arg){ set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairMESONTTPM::coeff(int narg, char **arg){ +void PairMESONTTPM::coeff(int narg, char **arg) { if ((narg < 2) || (narg > 3)) error->all(FLERR,"Incorrect args for pair coefficients"); @@ -679,7 +679,7 @@ void PairMESONTTPM::coeff(int narg, char **arg){ init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairMESONTTPM::init_one(int i, int j){ +double PairMESONTTPM::init_one(int i, int j) { if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i],cut[j][j]); } @@ -691,7 +691,7 @@ double PairMESONTTPM::init_one(int i, int j){ proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairMESONTTPM::write_restart(FILE *fp){ +void PairMESONTTPM::write_restart(FILE *fp) { write_restart_settings(fp); int i,j; @@ -708,7 +708,7 @@ void PairMESONTTPM::write_restart(FILE *fp){ proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairMESONTTPM::read_restart(FILE *fp){ +void PairMESONTTPM::read_restart(FILE *fp) { read_restart_settings(fp); allocate(); @@ -731,7 +731,7 @@ void PairMESONTTPM::read_restart(FILE *fp){ proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairMESONTTPM::write_restart_settings(FILE *fp){ +void PairMESONTTPM::write_restart_settings(FILE *fp) { fwrite(&BendingMode,sizeof(int),1,fp); fwrite(&TPMType,sizeof(int),1,fp); fwrite(&cut_global,sizeof(double),1,fp); @@ -743,7 +743,7 @@ void PairMESONTTPM::write_restart_settings(FILE *fp){ proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairMESONTTPM::read_restart_settings(FILE *fp){ +void PairMESONTTPM::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { fread(&BendingMode,sizeof(int),1,fp); @@ -779,7 +779,7 @@ void PairMESONTTPM::read_restart_settings(FILE *fp){ proc 0 writes to data file ------------------------------------------------------------------------- */ -void PairMESONTTPM::write_data(FILE *fp){ +void PairMESONTTPM::write_data(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) fprintf(fp,"%d\n",i); } @@ -788,7 +788,7 @@ void PairMESONTTPM::write_data(FILE *fp){ proc 0 writes all pairs to data file ------------------------------------------------------------------------- */ -void PairMESONTTPM::write_data_all(FILE *fp){ +void PairMESONTTPM::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) fprintf(fp,"%d %d %g\n",i,j,cut[i][j]); @@ -796,7 +796,7 @@ void PairMESONTTPM::write_data_all(FILE *fp){ /* ---------------------------------------------------------------------- */ -void PairMESONTTPM::init_style(){ +void PairMESONTTPM::init_style() { //make sure that a full list is created (including ghost nodes) int r = neighbor->request(this,instance_me); neighbor->requests[r]->half = false; @@ -804,7 +804,7 @@ void PairMESONTTPM::init_style(){ neighbor->requests[r]->ghost = true; } -void* PairMESONTTPM::extract(const char *str, int &){ +void* PairMESONTTPM::extract(const char *str, int &) { if (strcmp(str,"mesonttpm_Es_tot") == 0) return &energy_s; else if (strcmp(str,"mesonttpm_Eb_tot") == 0) return &energy_b; else if (strcmp(str,"mesonttpm_Et_tot") == 0) return &energy_t; From 3e7df13203a7cb39712930f114bb8f8de413b2d1 Mon Sep 17 00:00:00 2001 From: iafoss Date: Mon, 2 Nov 2020 21:22:14 -0500 Subject: [PATCH 124/195] c++11 --- src/USER-MESONT/pair_mesont_tpm.cpp | 70 +++++++++++------------------ 1 file changed, 26 insertions(+), 44 deletions(-) diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index 2fe5b2036f..b92fc16750 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + 2 Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -29,6 +29,7 @@ #include #include #include +#include #include #include @@ -36,28 +37,17 @@ using namespace LAMMPS_NS; -//since LAMMPS is compiled with C++ 2003, define a substitution for std::array -template -class array2003{ -public: - T& operator[] (int idx) { return data[idx];}; - const T& operator[] (int idx) const{ return data[idx];}; -private: - T data[N]; -}; - - class MESONTList { public: MESONTList(const Atom* atom, const NeighList* nblist); ~MESONTList() {}; //list of segments - const std::vector >& get_segments() const; + const std::vector>& get_segments() const; //list of triplets - const std::vector >& get_triplets() const; + const std::vector>& get_triplets() const; //list of neighbor chains [start,end] for segments //(use idx() to get real indexes) - const std::vector > >& get_nbs() const; + const std::vector>>& get_nbs() const; //convert idx from sorted representation to real idx int get_idx(int idx) const; //return list of indexes for conversion from sorted representation @@ -69,22 +59,22 @@ public: //check if the node is the end of the tube bool is_end(int idx) const; - array2003 get_segment(int idx) const; - array2003 get_triplet(int idx) const; + std::array get_segment(int idx) const; + std::array get_triplet(int idx) const; static const int cnt_end = -1; static const int domain_end = -2; static const int not_cnt = -3; private: - std::vector > chain_list, segments; - std::vector > triplets; - std::vector > > nb_chains; + std::vector> chain_list, segments; + std::vector> triplets; + std::vector>> nb_chains; std::vector index_list, index_list_b; }; //============================================================================= -inline const std::vector > > & +inline const std::vector>> & MESONTList::get_nbs() const { return nb_chains; } @@ -106,25 +96,25 @@ inline const std::vector& MESONTList::get_idxb_list() const { return index_list_b; }; -inline const std::vector > & MESONTList::get_segments() +inline const std::vector> & MESONTList::get_segments() const { return segments; } -inline const std::vector > & MESONTList::get_triplets() +inline const std::vector> & MESONTList::get_triplets() const { return triplets; } -inline array2003 MESONTList::get_segment(int idx) const { - array2003 result; +inline std::array MESONTList::get_segment(int idx) const { + std::array result; result[0] = chain_list[idx][0]; result[1] = idx; return result; } -inline array2003 MESONTList::get_triplet(int idx) const { - array2003 result; +inline std::array MESONTList::get_triplet(int idx) const { + std::array result; result[0] = chain_list[idx][0]; result[1] = idx; result[2] = chain_list[idx][1]; @@ -179,9 +169,7 @@ MESONTList::MESONTList(const Atom* atom, const NeighList* nblist) { int* ilist = nblist->ilist; //convert bonds to local id representation - array2003 tmp_arr; - tmp_arr[0] = not_cnt; tmp_arr[1] = not_cnt; - chain_list.resize(ntot, tmp_arr); + chain_list.resize(ntot, {not_cnt,not_cnt}); for (int ii = 0; ii < nall; ii++) { int i = ilist[ii]; chain_list[i][0] = domain_end; @@ -224,17 +212,11 @@ MESONTList::MESONTList(const Atom* atom, const NeighList* nblist) { for (int i = 0; i < nlocal; i++) { if (chain_list[i][0] == not_cnt) continue; if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && - g_id[i] < g_id[chain_list[i][0]]) { - array2003 tmp_c; - tmp_c[0] = i; tmp_c[1] = chain_list[i][0]; - segments.push_back(tmp_c); - } + g_id[i] < g_id[chain_list[i][0]]) + segments.push_back({i,chain_list[i][0]}); if (chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end && - g_id[i] < g_id[chain_list[i][1]]) { - array2003 tmp_c; - tmp_c[0] = i; tmp_c[1] = chain_list[i][1]; - segments.push_back(tmp_c); - } + g_id[i] < g_id[chain_list[i][1]]) + segments.push_back({i,chain_list[i][1]}); } int nbonds = segments.size(); @@ -275,7 +257,7 @@ MESONTList::MESONTList(const Atom* atom, const NeighList* nblist) { int idx_next = chain_list[index_list[nb_list[j]]][1]; if ((j == nnb - 1) || (nb_list[j] + 1 != nb_list[j+1]) || (idx_next == cnt_end) || (idx_next == domain_end)) { - array2003 chain; + std::array chain; chain[0] = idx_s; chain[1] = nb_list[j]; //make sure that segments having at least one node @@ -399,7 +381,7 @@ void PairMESONTTPM::compute(int eflag, int vflag) { //bending potential int n_triplets = ntlist.get_triplets().size(); for (int i = 0; i < n_triplets; i++) { - const array2003& t = ntlist.get_triplets()[i]; + const std::array& t = ntlist.get_triplets()[i]; //idx of nodes of a triplet in sorted representation int idx_s0 = ntlist.get_idxb(t[0]); int idx_s1 = ntlist.get_idxb(t[1]); @@ -443,7 +425,7 @@ void PairMESONTTPM::compute(int eflag, int vflag) { double Rmax = 0.0; Lmax = 0.0; for (int i = 0; i < n_segments; i++) { - const array2003& s = ntlist.get_segments()[i]; + const std::array& s = ntlist.get_segments()[i]; //idx of a segment end 1 in sorted representation int idx_s0 = ntlist.get_idxb(s[0]); //idx of a segment end 2 in sorted representation @@ -472,7 +454,7 @@ void PairMESONTTPM::compute(int eflag, int vflag) { for (int nc = 0; nc < (int)ntlist.get_nbs()[i].size(); nc++) { //id of the beginning and end of the chain in the sorted representation - const array2003& chain = ntlist.get_nbs()[i][nc]; + const std::array& chain = ntlist.get_nbs()[i][nc]; int N = chain[1] - chain[0] + 1; //number of elements in the chain int end1 = ntlist.get_idx(chain[0]); //chain ends (real representation) int end2 = ntlist.get_idx(chain[1]); From af14739541c9b96d29d7ddfa03dc09de988f21ee Mon Sep 17 00:00:00 2001 From: iafoss Date: Mon, 2 Nov 2020 22:09:55 -0500 Subject: [PATCH 125/195] typo --- src/USER-MESONT/pair_mesont_tpm.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index b92fc16750..1271ebddb6 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -9,7 +9,6 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - 2 Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ From 3ea395615a891b1f56156e4eb97e65956331343c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 Nov 2020 10:54:20 -0500 Subject: [PATCH 126/195] update fmtlib version 7.1.1 to 7.1.2 --- src/fmt/core.h | 2 +- src/fmt/format-inl.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/fmt/core.h b/src/fmt/core.h index 9bd2003b28..b4fc461011 100644 --- a/src/fmt/core.h +++ b/src/fmt/core.h @@ -18,7 +18,7 @@ #include // The fmt library version in the form major * 10000 + minor * 100 + patch. -#define FMT_VERSION 70101 +#define FMT_VERSION 70102 #ifdef __clang__ # define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__) diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h index 5d466eebbc..8f2fe7354a 100644 --- a/src/fmt/format-inl.h +++ b/src/fmt/format-inl.h @@ -2337,7 +2337,7 @@ void fallback_format(Double d, int num_digits, bool binary32, buffer& buf, upper = &upper_store; } denominator.assign_pow10(exp10); - denominator <<= 1; + denominator <<= shift; } else if (exp10 < 0) { numerator.assign_pow10(-exp10); lower.assign(numerator); From c7b02b5bb2ffa7d056c9ee8ee63f2a6b8e636a20 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Thu, 5 Nov 2020 14:12:42 -0600 Subject: [PATCH 127/195] Fix a bug in pair_kim for per-atom virial This results in wrong computation of stress/atom in LAMMPS. The issue happens after the PR #1704, where the `vflag_atom` is updated from `vflag_atom = vflag / 4;` to `vflag_atom = vflag & 4;` and causes paasing the wrong pointer to the KIM-API. --- src/KIM/pair_kim.cpp | 42 +++++++++++++++++++++++++++++------------- 1 file changed, 29 insertions(+), 13 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 9f9f2c83a9..6ea4e03fe3 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -650,9 +650,22 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) buf[m++] = fp[3*i+2]; } return m; - } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom == 1) && + } + // ---------------------------------------------------------------------- + // for virial computation setup, see pair::ev_setup + // + // vflag = 4 = per-atom virial only + // vflag = 5 or 6 = both global and per-atom virial + // vflag = 12 = both per-atom virial and per-atom centroid virial + // vflag = 13 or 15 = global, per-atom virial and per-atom centroid virial + // + // vflag_atom = vflag & 4; + // + // per-atom virial -> vflag_atom == 4 + // ------------------------------------------------------------------------- + if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) && + (vflag_atom == 4) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported)) { double *va=&(vatom[0][0]); @@ -669,10 +682,10 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) buf[m++] = va[6*i+5]; } return m; - } else if (KIM_SupportStatus_Equal(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported) - && - (vflag_atom == 1) && + } + if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) && + (vflag_atom == 4) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported)) { double *va=&(vatom[0][0]); @@ -685,7 +698,8 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) buf[m++] = va[6*i+5]; } return m; - } else return 0; + } + return 0; } /* ---------------------------------------------------------------------- */ @@ -712,7 +726,7 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom == 1) && + (vflag_atom == 4) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported)) { double *va=&(vatom[0][0]); @@ -732,7 +746,7 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) } else if (KIM_SupportStatus_Equal(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom == 1) && + (vflag_atom == 4) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported)) { double *va=&(vatom[0][0]); @@ -918,6 +932,7 @@ void PairKIM::set_argument_pointers() memory->create(eatom,comm->nthreads*maxeatom,"pair:eatom"); } } + if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, KIM_SUPPORT_STATUS_optional) && (eflag_atom != 1)) { @@ -946,17 +961,18 @@ void PairKIM::set_argument_pointers() // Set KIM pointer appropriately for particleVirial if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_required) - && (vflag_atom != 1)) { + && (vflag_atom != 4)) { // reallocate per-atom virial array if necessary - if (atom->nmax > maxeatom) { + if (atom->nmax > maxvatom) { maxvatom = atom->nmax; memory->destroy(vatom); memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom"); } } + if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_optional) - && (vflag_atom != 1)) { + && (vflag_atom != 4)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, From 2777e690f0ad62ff898914c4d8e80f53d688db8a Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Thu, 5 Nov 2020 14:19:48 -0600 Subject: [PATCH 128/195] clean up the code, and remove unnecessary else conditions --- src/KIM/pair_kim.cpp | 91 +++++++++++++++++++++----------------------- 1 file changed, 43 insertions(+), 48 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 6ea4e03fe3..333eca99ab 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -632,19 +632,15 @@ double PairKIM::init_one(int i, int j) int PairKIM::pack_reverse_comm(int n, int first, double *buf) { - int i,m,last; - double *fp; - fp = &(atom->f[0][0]); - - m = 0; - last = first + n; + int m = 0; + int const last = first + n; if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported) - && + KIM_SUPPORT_STATUS_notSupported) && ((vflag_atom == 0) || KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported))) { - for (i = first; i < last; i++) { + const double *const fp = &(atom->f[0][0]); + for (int i = first; i < last; i++) { buf[m++] = fp[3*i+0]; buf[m++] = fp[3*i+1]; buf[m++] = fp[3*i+2]; @@ -665,11 +661,12 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) // ------------------------------------------------------------------------- if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom == 4) && - KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported)) { - double *va=&(vatom[0][0]); - for (i = first; i < last; i++) { + (vflag_atom == 4) && + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { + const double *const fp = &(atom->f[0][0]); + const double *const va = &(vatom[0][0]); + for (int i = first; i < last; i++) { buf[m++] = fp[3*i+0]; buf[m++] = fp[3*i+1]; buf[m++] = fp[3*i+2]; @@ -685,11 +682,11 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) } if (KIM_SupportStatus_Equal(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom == 4) && - KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported)) { - double *va=&(vatom[0][0]); - for (i = first; i < last; i++) { + (vflag_atom == 4) && + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { + const double *const va = &(vatom[0][0]); + for (int i = first; i < last; i++) { buf[m++] = va[6*i+0]; buf[m++] = va[6*i+1]; buf[m++] = va[6*i+2]; @@ -706,32 +703,30 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) { - int i,j,m; - double *fp; - fp = &(atom->f[0][0]); - - m = 0; + int m = 0; if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported) - && + KIM_SUPPORT_STATUS_notSupported) && ((vflag_atom == 0) || KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported))) { - for (i = 0; i < n; i++) { - j = list[i]; + double *const fp = &(atom->f[0][0]); + for (int i = 0; i < n; i++) { + const int j = list[i]; fp[3*j+0]+= buf[m++]; fp[3*j+1]+= buf[m++]; fp[3*j+2]+= buf[m++]; } - } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported) - && - (vflag_atom == 4) && - KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported)) { - double *va=&(vatom[0][0]); - for (i = 0; i < n; i++) { - j = list[i]; + return; + } + if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) && + (vflag_atom == 4) && + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { + double *const fp = &(atom->f[0][0]); + double *const va = &(vatom[0][0]); + for (int i = 0; i < n; i++) { + const int j = list[i]; fp[3*j+0]+= buf[m++]; fp[3*j+1]+= buf[m++]; fp[3*j+2]+= buf[m++]; @@ -743,15 +738,16 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) va[j*6+4]+=buf[m++]; va[j*6+5]+=buf[m++]; } - } else if (KIM_SupportStatus_Equal(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported) - && - (vflag_atom == 4) && - KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported)) { - double *va=&(vatom[0][0]); - for (i = 0; i < n; i++) { - j = list[i]; + return; + } + if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) && + (vflag_atom == 4) && + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { + double *const va=&(vatom[0][0]); + for (int i = 0; i < n; i++) { + const int j = list[i]; va[j*6+0]+=buf[m++]; va[j*6+1]+=buf[m++]; va[j*6+2]+=buf[m++]; @@ -759,9 +755,8 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) va[j*6+4]+=buf[m++]; va[j*6+5]+=buf[m++]; } - } else { - ; // do nothing } + // do nothing } /* ---------------------------------------------------------------------- From c2b9b6d57b7c49d57ce143d1182e7aab82c933a2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Nov 2020 17:14:48 -0500 Subject: [PATCH 129/195] fix bug using the wrong flag variable and print warning only if a change was made --- src/domain.cpp | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/src/domain.cpp b/src/domain.cpp index b0a32ce114..1becba5e0b 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -1873,6 +1873,7 @@ void Domain::set_boundary(int narg, char **arg, int flag) else zperiodic = 0; // record if we changed a periodic boundary to a non-periodic one + int pflag=0; if ((periodicity[0] && !xperiodic) || (periodicity[1] && !yperiodic) @@ -1889,23 +1890,27 @@ void Domain::set_boundary(int narg, char **arg, int flag) boundary[1][0] >= 2 || boundary[1][1] >= 2 || boundary[2][0] >= 2 || boundary[2][1] >= 2) nonperiodic = 2; } + + // force non-zero image flags to zero for non-periodic dimensions + // keep track if a change was made, so we can print a warning message + if (pflag) { pflag = 0; for (int i=0; i < atom->nlocal; ++i) { int xbox = (atom->image[i] & IMGMASK) - IMGMAX; int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX; int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX; - if (!xperiodic) { xbox = 0; pflag = 1; } - if (!yperiodic) { ybox = 0; pflag = 1; } - if (!zperiodic) { zbox = 0; pflag = 1; } + if ((!xperiodic) && (xbox != 0)) { xbox = 0; pflag = 1; } + if ((!yperiodic) && (ybox != 0)) { ybox = 0; pflag = 1; } + if ((!zperiodic) && (zbox != 0)) { zbox = 0; pflag = 1; } atom->image[i] = ((imageint) (xbox + IMGMAX) & IMGMASK) | (((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) | (((imageint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS); } int flag_all; - MPI_Allreduce(&flag,&flag_all, 1, MPI_INT, MPI_SUM, world); + MPI_Allreduce(&pflag,&flag_all, 1, MPI_INT, MPI_SUM, world); if ((flag_all > 0) && (comm->me == 0)) - error->warning(FLERR,"Reset image flags for non-periodic boundary"); + error->warning(FLERR,"Resetting image flags for non-periodic dimensions"); } } From c68829f17d59c9e247613d9d32f41a402ecb8f18 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Nov 2020 17:17:18 -0500 Subject: [PATCH 130/195] update granular pair style example to comply to tighter history fix requirements --- examples/granular/in.pour.drum | 111 ++++++------ examples/granular/in.pour.flatwall | 76 ++++----- ...drum.g++.1 => log.29Oct20.pour.drum.g++.1} | 150 ++++++++-------- ...drum.g++.4 => log.29Oct20.pour.drum.g++.4} | 156 ++++++++--------- ....g++.1 => log.29Oct20.pour.flatwall.g++.1} | 120 +++++++++---- ....g++.4 => log.29Oct20.pour.flatwall.g++.4} | 161 +++++++++--------- 6 files changed, 411 insertions(+), 363 deletions(-) rename examples/granular/{log.29Mar19.pour.drum.g++.1 => log.29Oct20.pour.drum.g++.1} (69%) rename examples/granular/{log.29Mar19.pour.drum.g++.4 => log.29Oct20.pour.drum.g++.4} (69%) rename examples/granular/{log.29Mar19.pour.flatwall.g++.1 => log.29Oct20.pour.flatwall.g++.1} (56%) rename examples/granular/{log.29Mar19.pour.flatwall.g++.4 => log.29Oct20.pour.flatwall.g++.4} (52%) diff --git a/examples/granular/in.pour.drum b/examples/granular/in.pour.drum index 54372cd391..e0a0455f61 100644 --- a/examples/granular/in.pour.drum +++ b/examples/granular/in.pour.drum @@ -2,99 +2,98 @@ # 'turn' cylinder by changing direction of gravity, then rotate it. # This simulates a rotating drum powder characterization experiment. -variable name string rotating_drum_two_types +variable name string rotating_drum_two_types -atom_style sphere -units lj +atom_style sphere +units lj ############################################### # Geometry-related parameters ############################################### -variable boxx equal 30 -variable boxy equal 30 -variable boxz equal 50 +variable boxx equal 30 +variable boxy equal 30 +variable boxz equal 50 -variable drum_rad equal ${boxx}*0.5 -variable drum_height equal 20 +variable drum_rad equal ${boxx}*0.5 +variable drum_height equal 20 -variable xc equal 0.5*${boxx} -variable yc equal 0.5*${boxx} -variable zc equal 0.5*${boxz} +variable xc equal 0.5*${boxx} +variable yc equal 0.5*${boxx} +variable zc equal 0.5*${boxz} ############################################### # Particle-related parameters ############################################### -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dhi equal 2.0*${rhi} +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dhi equal 2.0*${rhi} -variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} +variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi} -variable dens equal 1.0 +variable dens equal 1.0 variable skin equal 0.4*${rhi} ############# processors * * 1 -region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} -create_box 2 boxreg -change_box all boundary p p f -comm_modify vel yes +region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} +create_box 2 boxreg +change_box all boundary p p f -variable theta equal 0 +pair_style granular +pair_coeff 1 * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji +pair_coeff 2 2 jkr 1e5 0.1 0.3 50 tangential mindlin NULL 1.0 0.5 rolling sds 1e3 1e3 0.1 twisting marshall damping tsuji -region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1 -region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in rotate v_theta ${xc} ${yc} 0 0 0 1 +variable theta equal 0 -region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} +region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in rotate v_theta ${xc} ${yc} 0 0 0 1 +region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in rotate v_theta ${xc} ${yc} 0 0 0 1 -fix 0 all balance 100 1.0 shift xy 5 1.1 -fix 1 all nve/sphere -fix grav all gravity 10 vector 0 0 -1 -fix ins1 all pour 2000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz} -comm_modify vel yes +fix 0 all balance 100 1.0 shift xy 5 1.1 +fix 1 all nve/sphere +fix grav all gravity 10 vector 0 0 -1 +fix ins1 all pour 2000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins2 all pour 2000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens} -neighbor ${skin} bin -neigh_modify delay 0 every 1 check yes +comm_modify vel yes -pair_style granular -pair_coeff 1 * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji -pair_coeff 2 2 jkr 1e5 0.1 0.3 50 tangential mindlin NULL 1.0 0.5 rolling sds 1e3 1e3 0.1 twisting marshall damping tsuji +neighbor ${skin} bin +neigh_modify delay 0 every 1 check yes -fix 3 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall -fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region bottom_wall +fix 3 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall +fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region bottom_wall -thermo_style custom step atoms ke v_theta -thermo_modify lost warn -thermo 100 +thermo_style custom step atoms ke v_theta +thermo_modify lost warn +thermo 100 -timestep 0.001 +timestep 0.001 -#dump 1 all custom 100 ${name}.dump id type radius mass x y z +#dump 1 all custom 100 ${name}.dump id type radius mass x y z #For removal later -compute 1 all property/atom radius -variable zmax atom z+c_1>0.5*${drum_height} -group delgroup dynamic all var zmax every 10000 +compute 1 all property/atom radius +variable zmax atom z+c_1>0.5*${drum_height} +group delgroup dynamic all var zmax every 10000 -run 2000 +run 2000 #Remove any particles that are above z > 0.5*drum_height -delete_atoms group delgroup +delete_atoms group delgroup #Add top lid -region top_wall plane ${xc} ${yc} ${drum_height} 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1 -fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region top_wall +region top_wall plane ${xc} ${yc} ${drum_height} 0 0 -1 side in rotate v_theta ${xc} ${yc} 0 0 0 1 +fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region top_wall # 'Turn' drum by switching the direction of gravity -unfix grav -unfix ins1 -unfix ins2 -fix grav all gravity 10 vector 0 -1 0 +unfix grav +unfix ins1 +unfix ins2 +fix grav all gravity 10 vector 0 -1 0 -variable theta equal 2*PI*elapsed/20000.0 -run 3000 +variable theta equal 2*PI*elapsed/20000.0 +run 3000 diff --git a/examples/granular/in.pour.flatwall b/examples/granular/in.pour.flatwall index cfa70e2d84..74d7c7370e 100644 --- a/examples/granular/in.pour.flatwall +++ b/examples/granular/in.pour.flatwall @@ -1,67 +1,65 @@ # pour two types of particles (cohesive and non-cohesive) on flat wall -variable name string pour_two_types +variable name string pour_two_types -atom_style sphere -units lj +atom_style sphere +units lj ############################################### # Geometry-related parameters ############################################### -variable boxx equal 20 -variable boxy equal 20 -variable boxz equal 30 +variable boxx equal 20 +variable boxy equal 20 +variable boxz equal 30 -variable xc1 equal 0.3*${boxx} -variable xc2 equal 0.7*${boxx} -variable yc equal 0.5*${boxy} +variable xc1 equal 0.3*${boxx} +variable xc2 equal 0.7*${boxx} +variable yc equal 0.5*${boxy} ############################################### # Particle-related parameters ############################################### -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dhi equal 2.0*${rhi} +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dhi equal 2.0*${rhi} -variable dens equal 1.0 +variable dens equal 1.0 variable skin equal 0.3*${rhi} ############# -processors * * 1 -region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} -create_box 2 boxreg -change_box all boundary p p f +processors * * 1 +region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz} +create_box 2 boxreg +change_box all boundary p p f -comm_modify vel yes +pair_style granular +pair_coeff 1 * jkr 1000.0 50.0 0.3 10 tangential mindlin 800.0 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall +pair_coeff 2 2 hertz 200.0 20.0 tangential linear_history 300.0 1.0 0.1 rolling sds 200.0 100.0 0.1 twisting marshall -region insreg1 cylinder z ${xc1} ${yc} 5 15 ${boxz} -region insreg2 cylinder z ${xc2} ${yc} 5 15 ${boxz} +comm_modify vel yes -fix 1 all nve/sphere -fix grav all gravity 10.0 vector 0 0 -1 -fix ins1 all pour 1500 1 3123 region insreg1 diam range ${dlo} ${dhi} dens ${dens} ${dens} -fix ins2 all pour 1500 2 3123 region insreg2 diam range ${dlo} ${dhi} dens ${dens} ${dens} +region insreg1 cylinder z ${xc1} ${yc} 5 15 ${boxz} +region insreg2 cylinder z ${xc2} ${yc} 5 15 ${boxz} -comm_modify vel yes +fix 1 all nve/sphere +fix grav all gravity 10.0 vector 0 0 -1 +fix ins1 all pour 1500 1 3123 region insreg1 diam range ${dlo} ${dhi} dens ${dens} ${dens} +fix ins2 all pour 1500 2 3123 region insreg2 diam range ${dlo} ${dhi} dens ${dens} ${dens} -neighbor ${skin} bin -neigh_modify delay 0 every 1 check yes +neighbor ${skin} bin +neigh_modify delay 0 every 1 check yes -pair_style granular -pair_coeff 1 * jkr 1000.0 50.0 0.3 10 tangential mindlin 800.0 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall -pair_coeff 2 2 hertz 200.0 20.0 tangential linear_history 300.0 1.0 0.1 rolling sds 200.0 100.0 0.1 twisting marshall +fix 3 all wall/gran granular hertz/material 1e5 1e3 0.3 tangential mindlin NULL 1.0 0.5 zplane 0 NULL -fix 3 all wall/gran granular hertz/material 1e5 1e3 0.3 tangential mindlin NULL 1.0 0.5 zplane 0 NULL +thermo_style custom step atoms ke +thermo_modify lost warn +thermo 100 -thermo_style custom step cpu atoms ke -thermo_modify lost warn -thermo 100 +timestep 0.001 -timestep 0.001 +#dump 1 all custom 100 ${name}.dump id type radius mass x y z -#dump 1 all custom 100 ${name}.dump id type radius mass x y z - -run 5000 +run 5000 diff --git a/examples/granular/log.29Mar19.pour.drum.g++.1 b/examples/granular/log.29Oct20.pour.drum.g++.1 similarity index 69% rename from examples/granular/log.29Mar19.pour.drum.g++.1 rename to examples/granular/log.29Oct20.pour.drum.g++.1 index 71232ed8dd..8c4b828488 100644 --- a/examples/granular/log.29Mar19.pour.drum.g++.1 +++ b/examples/granular/log.29Oct20.pour.drum.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (29 Mar 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) +LAMMPS (29 Oct 2020) using 1 OpenMP thread(s) per MPI task # pour two types of particles (cohesive and non-cohesive) into cylinder # 'turn' cylinder by changing direction of gravity, then rotate it. @@ -55,10 +54,14 @@ region boxreg block 0 30 0 ${boxy} 0 ${boxz} region boxreg block 0 30 0 30 0 ${boxz} region boxreg block 0 30 0 30 0 50 create_box 2 boxreg -Created orthogonal box = (0 0 0) to (30 30 50) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.000000 30.000000 50.000000) 1 by 1 by 1 MPI processor grid change_box all boundary p p f -comm_modify vel yes +Changing box ... + +pair_style granular +pair_coeff 1 * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji +pair_coeff 2 2 jkr 1e5 0.1 0.3 50 tangential mindlin NULL 1.0 0.5 rolling sds 1e3 1e3 0.1 twisting marshall damping tsuji variable theta equal 0 @@ -104,10 +107,6 @@ neighbor ${skin} bin neighbor 0.2 bin neigh_modify delay 0 every 1 check yes -pair_style granular -pair_coeff 1 * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji -pair_coeff 2 2 jkr 1e5 0.1 0.3 50 tangential mindlin NULL 1.0 0.5 rolling sds 1e3 1e3 0.1 twisting marshall damping tsuji - fix 3 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region bottom_wall @@ -117,8 +116,7 @@ thermo 100 timestep 0.001 -dump 1 all custom 100 ${name}.dump id type radius mass x y z -dump 1 all custom 100 rotating_drum_two_types.dump id type radius mass x y z +#dump 1 all custom 100 ${name}.dump id type radius mass x y z #For removal later compute 1 all property/atom radius @@ -140,7 +138,7 @@ Neighbor list info ... pair build: half/size/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 13.02 | 13.02 | 13.02 Mbytes +Per MPI rank memory allocation (min/avg/max) = 13.03 | 13.03 | 13.03 Mbytes Step Atoms KinEng v_theta 0 0 -0 0 100 4000 -0 0 @@ -163,32 +161,32 @@ Step Atoms KinEng v_theta 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 3.54461 on 1 procs for 2000 steps with 4000 atoms +Loop time of 10.5178 on 1 procs for 2000 steps with 4000 atoms -Performance: 48750.057 tau/day, 564.237 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 16429.309 tau/day, 190.154 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.61949 | 0.61949 | 0.61949 | 0.0 | 17.48 -Neigh | 1.2492 | 1.2492 | 1.2492 | 0.0 | 35.24 -Comm | 0.046404 | 0.046404 | 0.046404 | 0.0 | 1.31 -Output | 0.15901 | 0.15901 | 0.15901 | 0.0 | 4.49 -Modify | 1.4165 | 1.4165 | 1.4165 | 0.0 | 39.96 -Other | | 0.05391 | | | 1.52 +Pair | 1.0701 | 1.0701 | 1.0701 | 0.0 | 10.17 +Neigh | 4.2135 | 4.2135 | 4.2135 | 0.0 | 40.06 +Comm | 0.38276 | 0.38276 | 0.38276 | 0.0 | 3.64 +Output | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 +Modify | 4.7076 | 4.7076 | 4.7076 | 0.0 | 44.76 +Other | | 0.1424 | | | 1.35 -Nlocal: 4000 ave 4000 max 4000 min +Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 166 ave 166 max 166 min +Nghost: 171.000 ave 171 max 171 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 8195 ave 8195 max 8195 min +Neighs: 8093.00 ave 8093 max 8093 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 8195 -Ave neighs/atom = 2.04875 +Total # of neighbors = 8093 +Ave neighs/atom = 2.0232500 Neighbor list builds = 1004 -Dangerous builds = 3 +Dangerous builds = 4 #Remove any particles that are above z > 0.5*drum_height delete_atoms group delgroup @@ -205,67 +203,69 @@ fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindl # 'Turn' drum by switching the direction of gravity unfix grav +unfix ins1 +unfix ins2 fix grav all gravity 10 vector 0 -1 0 variable theta equal 2*PI*elapsed/20000.0 run 3000 -Per MPI rank memory allocation (min/avg/max) = 24.81 | 24.81 | 24.81 Mbytes +Per MPI rank memory allocation (min/avg/max) = 19.37 | 19.37 | 19.37 Mbytes Step Atoms KinEng v_theta - 2000 4000 64.333531 0 - 2100 4000 106.69182 0.031415927 - 2200 4000 121.8461 0.062831853 - 2300 4000 88.767952 0.09424778 - 2400 4000 82.850721 0.12566371 - 2500 4000 91.683284 0.15707963 - 2600 4000 31.56344 0.18849556 - 2700 4000 4.5697672 0.21991149 - 2800 4000 3.9879051 0.25132741 - 2900 4000 4.4394235 0.28274334 - 3000 4000 5.1212931 0.31415927 - 3100 4000 5.8608892 0.34557519 - 3200 4000 6.600714 0.37699112 - 3300 4000 7.3497851 0.40840704 - 3400 4000 8.0490988 0.43982297 - 3500 4000 8.6712396 0.4712389 - 3600 4000 9.1328667 0.50265482 - 3700 4000 9.4683561 0.53407075 - 3800 4000 9.5878145 0.56548668 - 3900 4000 9.387745 0.5969026 - 4000 4000 8.9117631 0.62831853 - 4100 4000 8.2344368 0.65973446 - 4200 4000 7.5335088 0.69115038 - 4300 4000 6.8426179 0.72256631 - 4400 4000 6.0567247 0.75398224 - 4500 4000 5.4166132 0.78539816 - 4600 4000 4.6012409 0.81681409 - 4700 4000 3.8314982 0.84823002 - 4800 4000 3.1916415 0.87964594 - 4900 4000 2.7833964 0.91106187 - 5000 4000 2.5051362 0.9424778 -Loop time of 11.9545 on 1 procs for 3000 steps with 4000 atoms + 2000 4000 65.647582 0 + 2100 4000 105.60001 0.031415927 + 2200 4000 112.27573 0.062831853 + 2300 4000 92.758671 0.09424778 + 2400 4000 88.925835 0.12566371 + 2500 4000 81.369163 0.15707963 + 2600 4000 32.046943 0.18849556 + 2700 4000 4.1926368 0.21991149 + 2800 4000 3.9933453 0.25132741 + 2900 4000 4.5062193 0.28274334 + 3000 4000 5.3409521 0.31415927 + 3100 4000 6.0165991 0.34557519 + 3200 4000 6.606767 0.37699112 + 3300 4000 7.3997751 0.40840704 + 3400 4000 8.1098807 0.43982297 + 3500 4000 8.6552424 0.4712389 + 3600 4000 9.8445204 0.50265482 + 3700 4000 10.098753 0.53407075 + 3800 4000 10.039489 0.56548668 + 3900 4000 9.6376278 0.5969026 + 4000 4000 9.2598836 0.62831853 + 4100 4000 8.7116037 0.65973446 + 4200 4000 8.1274117 0.69115038 + 4300 4000 7.1487627 0.72256631 + 4400 4000 6.2253778 0.75398224 + 4500 4000 5.3061398 0.78539816 + 4600 4000 4.4319316 0.81681409 + 4700 4000 4.205607 0.84823002 + 4800 4000 3.2112987 0.87964594 + 4900 4000 2.6449777 0.91106187 + 5000 4000 2.3475497 0.9424778 +Loop time of 32.4926 on 1 procs for 3000 steps with 4000 atoms -Performance: 21682.142 tau/day, 250.951 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 7977.205 tau/day, 92.329 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.8291 | 4.8291 | 4.8291 | 0.0 | 40.40 -Neigh | 2.7489 | 2.7489 | 2.7489 | 0.0 | 22.99 -Comm | 0.071249 | 0.071249 | 0.071249 | 0.0 | 0.60 -Output | 0.20547 | 0.20547 | 0.20547 | 0.0 | 1.72 -Modify | 4.0179 | 4.0179 | 4.0179 | 0.0 | 33.61 -Other | | 0.0819 | | | 0.69 +Pair | 8.0124 | 8.0124 | 8.0124 | 0.0 | 24.66 +Neigh | 10.993 | 10.993 | 10.993 | 0.0 | 33.83 +Comm | 0.86697 | 0.86697 | 0.86697 | 0.0 | 2.67 +Output | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.01 +Modify | 12.367 | 12.367 | 12.367 | 0.0 | 38.06 +Other | | 0.2515 | | | 0.77 -Nlocal: 4000 ave 4000 max 4000 min +Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 322 ave 322 max 322 min +Nghost: 318.000 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 14849 ave 14849 max 14849 min +Neighs: 14807.0 ave 14807 max 14807 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 14849 -Ave neighs/atom = 3.71225 -Neighbor list builds = 1290 -Dangerous builds = 672 -Total wall time: 0:00:15 +Total # of neighbors = 14807 +Ave neighs/atom = 3.7017500 +Neighbor list builds = 2189 +Dangerous builds = 1536 +Total wall time: 0:00:43 diff --git a/examples/granular/log.29Mar19.pour.drum.g++.4 b/examples/granular/log.29Oct20.pour.drum.g++.4 similarity index 69% rename from examples/granular/log.29Mar19.pour.drum.g++.4 rename to examples/granular/log.29Oct20.pour.drum.g++.4 index ccd4365a38..e53da50b9b 100644 --- a/examples/granular/log.29Mar19.pour.drum.g++.4 +++ b/examples/granular/log.29Oct20.pour.drum.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (29 Mar 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) +LAMMPS (29 Oct 2020) using 1 OpenMP thread(s) per MPI task # pour two types of particles (cohesive and non-cohesive) into cylinder # 'turn' cylinder by changing direction of gravity, then rotate it. @@ -55,10 +54,14 @@ region boxreg block 0 30 0 ${boxy} 0 ${boxz} region boxreg block 0 30 0 30 0 ${boxz} region boxreg block 0 30 0 30 0 50 create_box 2 boxreg -Created orthogonal box = (0 0 0) to (30 30 50) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.000000 30.000000 50.000000) 2 by 2 by 1 MPI processor grid change_box all boundary p p f -comm_modify vel yes +Changing box ... + +pair_style granular +pair_coeff 1 * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji +pair_coeff 2 2 jkr 1e5 0.1 0.3 50 tangential mindlin NULL 1.0 0.5 rolling sds 1e3 1e3 0.1 twisting marshall damping tsuji variable theta equal 0 @@ -104,10 +107,6 @@ neighbor ${skin} bin neighbor 0.2 bin neigh_modify delay 0 every 1 check yes -pair_style granular -pair_coeff 1 * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji -pair_coeff 2 2 jkr 1e5 0.1 0.3 50 tangential mindlin NULL 1.0 0.5 rolling sds 1e3 1e3 0.1 twisting marshall damping tsuji - fix 3 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region bottom_wall @@ -117,8 +116,7 @@ thermo 100 timestep 0.001 -dump 1 all custom 100 ${name}.dump id type radius mass x y z -dump 1 all custom 100 rotating_drum_two_types.dump id type radius mass x y z +#dump 1 all custom 100 ${name}.dump id type radius mass x y z #For removal later compute 1 all property/atom radius @@ -163,32 +161,32 @@ Step Atoms KinEng v_theta 1800 4000 -0 0 1900 4000 -0 0 2000 4000 -0 0 -Loop time of 2.0709 on 4 procs for 2000 steps with 4000 atoms +Loop time of 3.86825 on 4 procs for 2000 steps with 4000 atoms -Performance: 83442.024 tau/day, 965.764 timesteps/s -97.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 44671.398 tau/day, 517.030 timesteps/s +96.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.24679 | 0.26336 | 0.28853 | 3.0 | 12.72 -Neigh | 0.52279 | 0.5332 | 0.53858 | 0.9 | 25.75 -Comm | 0.17418 | 0.20253 | 0.23266 | 4.7 | 9.78 -Output | 0.092897 | 0.093531 | 0.09515 | 0.3 | 4.52 -Modify | 0.88151 | 0.89571 | 0.90582 | 0.9 | 43.25 -Other | | 0.08257 | | | 3.99 +Pair | 0.26114 | 0.27918 | 0.28728 | 2.0 | 7.22 +Neigh | 1.2044 | 1.2414 | 1.3105 | 3.7 | 32.09 +Comm | 0.38592 | 0.47065 | 0.51052 | 7.4 | 12.17 +Output | 0.0007236 | 0.0013456 | 0.0024846 | 1.8 | 0.03 +Modify | 1.6217 | 1.6723 | 1.7801 | 5.0 | 43.23 +Other | | 0.2034 | | | 5.26 -Nlocal: 1000 ave 1001 max 999 min +Nlocal: 1000.00 ave 1012 max 988 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 267.75 ave 276 max 262 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Neighs: 2031.5 ave 2091 max 1958 min -Histogram: 1 0 0 0 1 0 0 1 0 1 +Nghost: 269.250 ave 278 max 256 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 2060.50 ave 2156 max 1921 min +Histogram: 1 0 0 1 0 0 0 0 0 2 -Total # of neighbors = 8126 -Ave neighs/atom = 2.0315 +Total # of neighbors = 8242 +Ave neighs/atom = 2.0605000 Neighbor list builds = 1004 -Dangerous builds = 3 +Dangerous builds = 4 #Remove any particles that are above z > 0.5*drum_height delete_atoms group delgroup @@ -205,67 +203,69 @@ fix 5 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindl # 'Turn' drum by switching the direction of gravity unfix grav +unfix ins1 +unfix ins2 fix grav all gravity 10 vector 0 -1 0 variable theta equal 2*PI*elapsed/20000.0 run 3000 -Per MPI rank memory allocation (min/avg/max) = 21.6 | 22.6 | 23.82 Mbytes +Per MPI rank memory allocation (min/avg/max) = 18.55 | 18.55 | 18.55 Mbytes Step Atoms KinEng v_theta - 2000 4000 64.255821 0 - 2100 4000 106.47082 0.031415927 - 2200 4000 121.52634 0.062831853 - 2300 4000 87.748818 0.09424778 - 2400 4000 82.712784 0.12566371 - 2500 4000 90.618713 0.15707963 - 2600 4000 30.096031 0.18849556 - 2700 4000 4.0838611 0.21991149 - 2800 4000 3.7485959 0.25132741 - 2900 4000 4.2159774 0.28274334 - 3000 4000 4.8730048 0.31415927 - 3100 4000 5.6109465 0.34557519 - 3200 4000 6.4290528 0.37699112 - 3300 4000 7.2699677 0.40840704 - 3400 4000 8.0895944 0.43982297 - 3500 4000 8.7222781 0.4712389 - 3600 4000 9.133205 0.50265482 - 3700 4000 9.3404584 0.53407075 - 3800 4000 9.3359844 0.56548668 - 3900 4000 9.0916854 0.5969026 - 4000 4000 8.5596424 0.62831853 - 4100 4000 7.9734883 0.65973446 - 4200 4000 7.2154383 0.69115038 - 4300 4000 6.7039232 0.72256631 - 4400 4000 6.1542738 0.75398224 - 4500 4000 5.4049454 0.78539816 - 4600 4000 4.4603192 0.81681409 - 4700 4000 3.6197985 0.84823002 - 4800 4000 2.9895571 0.87964594 - 4900 4000 2.5314553 0.91106187 - 5000 4000 2.2645533 0.9424778 -Loop time of 6.64209 on 4 procs for 3000 steps with 4000 atoms + 2000 4000 65.819213 0 + 2100 4000 105.02389 0.031415927 + 2200 4000 112.02469 0.062831853 + 2300 4000 92.271262 0.09424778 + 2400 4000 89.369506 0.12566371 + 2500 4000 80.910925 0.15707963 + 2600 4000 31.620722 0.18849556 + 2700 4000 4.3019937 0.21991149 + 2800 4000 3.9913967 0.25132741 + 2900 4000 4.5203726 0.28274334 + 3000 4000 5.484886 0.31415927 + 3100 4000 6.1085958 0.34557519 + 3200 4000 6.7085635 0.37699112 + 3300 4000 7.4787777 0.40840704 + 3400 4000 8.2116413 0.43982297 + 3500 4000 8.7979302 0.4712389 + 3600 4000 9.871649 0.50265482 + 3700 4000 10.012426 0.53407075 + 3800 4000 9.9067754 0.56548668 + 3900 4000 9.725458 0.5969026 + 4000 4000 9.3350056 0.62831853 + 4100 4000 8.8337295 0.65973446 + 4200 4000 8.2712493 0.69115038 + 4300 4000 6.9609934 0.72256631 + 4400 4000 6.0120294 0.75398224 + 4500 4000 5.0490036 0.78539816 + 4600 4000 4.2796544 0.81681409 + 4700 4000 4.1736483 0.84823002 + 4800 4000 3.0860106 0.87964594 + 4900 4000 2.6670909 0.91106187 + 5000 4000 2.2901814 0.9424778 +Loop time of 10.7627 on 4 procs for 3000 steps with 4000 atoms -Performance: 39023.861 tau/day, 451.665 timesteps/s -96.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 24083.252 tau/day, 278.741 timesteps/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.8376 | 2.126 | 2.3131 | 12.6 | 32.01 -Neigh | 0.97762 | 1.0518 | 1.1337 | 5.4 | 15.84 -Comm | 0.53699 | 0.84265 | 1.2325 | 27.6 | 12.69 -Output | 0.13922 | 0.14159 | 0.14388 | 0.4 | 2.13 -Modify | 1.8815 | 2.1026 | 2.3368 | 11.2 | 31.66 -Other | | 0.3774 | | | 5.68 +Pair | 1.6731 | 2.0701 | 2.3327 | 18.9 | 19.23 +Neigh | 2.7389 | 3.1706 | 3.5146 | 15.7 | 29.46 +Comm | 0.93507 | 1.5441 | 2.1182 | 39.1 | 14.35 +Output | 0.0021682 | 0.0044412 | 0.006026 | 2.2 | 0.04 +Modify | 3.0031 | 3.4223 | 3.9262 | 18.3 | 31.80 +Other | | 0.5511 | | | 5.12 -Nlocal: 1000 ave 1256 max 744 min +Nlocal: 1000.00 ave 1277 max 723 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 579.5 ave 789 max 498 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -Neighs: 3696.25 ave 4853 max 2590 min -Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 569.750 ave 809 max 454 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Neighs: 3690.50 ave 4937 max 2426 min +Histogram: 1 1 0 0 0 0 0 0 0 2 -Total # of neighbors = 14785 -Ave neighs/atom = 3.69625 -Neighbor list builds = 1230 -Dangerous builds = 676 -Total wall time: 0:00:08 +Total # of neighbors = 14762 +Ave neighs/atom = 3.6905000 +Neighbor list builds = 2187 +Dangerous builds = 1610 +Total wall time: 0:00:14 diff --git a/examples/granular/log.29Mar19.pour.flatwall.g++.1 b/examples/granular/log.29Oct20.pour.flatwall.g++.1 similarity index 56% rename from examples/granular/log.29Mar19.pour.flatwall.g++.1 rename to examples/granular/log.29Oct20.pour.flatwall.g++.1 index daab5efce3..00fc8e31a1 100644 --- a/examples/granular/log.29Mar19.pour.flatwall.g++.1 +++ b/examples/granular/log.29Oct20.pour.flatwall.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (29 Mar 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) +LAMMPS (29 Oct 2020) using 1 OpenMP thread(s) per MPI task # pour two types of particles (cohesive and non-cohesive) on flat wall @@ -45,9 +44,14 @@ region boxreg block 0 20 0 ${boxy} 0 ${boxz} region boxreg block 0 20 0 20 0 ${boxz} region boxreg block 0 20 0 20 0 30 create_box 2 boxreg -Created orthogonal box = (0 0 0) to (20 20 30) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (20.000000 20.000000 30.000000) 1 by 1 by 1 MPI processor grid change_box all boundary p p f +Changing box ... + +pair_style granular +pair_coeff 1 * jkr 1000.0 50.0 0.3 10 tangential mindlin 800.0 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall +pair_coeff 2 2 hertz 200.0 20.0 tangential linear_history 300.0 1.0 0.1 rolling sds 200.0 100.0 0.1 twisting marshall comm_modify vel yes @@ -75,19 +79,13 @@ fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 1 Particle insertion: 562 every 346 steps, 1500 by step 693 -comm_modify vel yes - neighbor ${skin} bin neighbor 0.15 bin neigh_modify delay 0 every 1 check yes -pair_style granular -pair_coeff 1 * jkr 1000.0 50.0 0.3 10 tangential mindlin 800.0 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall -pair_coeff 2 2 hertz 200.0 20.0 tangential linear_history 300.0 1.0 0.1 rolling sds 200.0 100.0 0.1 twisting marshall - fix 3 all wall/gran granular hertz/material 1e5 1e3 0.3 tangential mindlin NULL 1.0 0.5 zplane 0 NULL -thermo_style custom step cpu atoms ke +thermo_style custom step atoms ke thermo_modify lost warn thermo 100 @@ -109,26 +107,82 @@ Neighbor list info ... stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 12.22 | 12.22 | 12.22 Mbytes -Step CPU Atoms KinEng - 0 0 0 -0 - 100 3.8153191 855 -0 - 200 4.195287 855 -0 - 300 4.5890362 855 -0 - 400 10.636087 1500 -0 - 500 11.306909 1500 -0 - 600 11.968198 1500 -0 - 700 22.631892 2288 -0 - 800 23.711387 2288 -0 - 900 24.754344 2288 -0 - 1000 25.811778 2288 -0 - 1100 35.368869 2845 -0 - 1200 37.149843 2845 -0 - 1300 39.026458 2845 -0 - 1400 41.757583 3000 -0 - 1500 45.155503 3000 -0 - 1600 48.570241 3000 -0 - 1700 52.839322 3000 -0 - 1800 59.772697 3000 -0 - 1900 69.493305 3000 -0 - 2000 114.61886 3000 -0 - 2100 152.89232 3000 -0 +Step Atoms KinEng + 0 0 -0 + 100 926 -0 + 200 926 -0 + 300 926 -0 + 400 1498 -0 + 500 1498 -0 + 600 1498 -0 + 700 2275 -0 + 800 2275 -0 + 900 2275 -0 + 1000 2275 -0 + 1100 2954 -0 + 1200 2954 -0 + 1300 2954 -0 + 1400 3000 -0 + 1500 3000 -0 + 1600 3000 -0 + 1700 3000 -0 + 1800 3000 -0 + 1900 3000 -0 + 2000 3000 -0 + 2100 3000 -0 + 2200 3000 -0 + 2300 3000 -0 + 2400 3000 -0 + 2500 3000 -0 + 2600 3000 -0 + 2700 3000 -0 + 2800 3000 -0 + 2900 3000 -0 + 3000 3000 -0 + 3100 3000 -0 + 3200 3000 -0 + 3300 3000 -0 + 3400 3000 -0 + 3500 3000 -0 + 3600 3000 -0 + 3700 3000 -0 + 3800 3000 -0 + 3900 3000 -0 + 4000 3000 -0 + 4100 3000 -0 + 4200 3000 -0 + 4300 3000 -0 + 4400 3000 -0 + 4500 3000 -0 + 4600 3000 -0 + 4700 3000 -0 + 4800 3000 -0 + 4900 3000 -0 + 5000 3000 -0 +Loop time of 24.3889 on 1 procs for 5000 steps with 3000 atoms + +Performance: 17713.003 tau/day, 205.012 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.362 | 14.362 | 14.362 | 0.0 | 58.89 +Neigh | 3.3483 | 3.3483 | 3.3483 | 0.0 | 13.73 +Comm | 0.42893 | 0.42893 | 0.42893 | 0.0 | 1.76 +Output | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.01 +Modify | 6.059 | 6.059 | 6.059 | 0.0 | 24.84 +Other | | 0.1876 | | | 0.77 + +Nlocal: 3000.00 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 462.000 ave 462 max 462 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 17694.0 ave 17694 max 17694 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17694 +Ave neighs/atom = 5.8980000 +Neighbor list builds = 1133 +Dangerous builds = 0 +Total wall time: 0:00:24 diff --git a/examples/granular/log.29Mar19.pour.flatwall.g++.4 b/examples/granular/log.29Oct20.pour.flatwall.g++.4 similarity index 52% rename from examples/granular/log.29Mar19.pour.flatwall.g++.4 rename to examples/granular/log.29Oct20.pour.flatwall.g++.4 index 62a8b96c05..1688e52b43 100644 --- a/examples/granular/log.29Mar19.pour.flatwall.g++.4 +++ b/examples/granular/log.29Oct20.pour.flatwall.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (29 Mar 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) +LAMMPS (29 Oct 2020) using 1 OpenMP thread(s) per MPI task # pour two types of particles (cohesive and non-cohesive) on flat wall @@ -45,9 +44,14 @@ region boxreg block 0 20 0 ${boxy} 0 ${boxz} region boxreg block 0 20 0 20 0 ${boxz} region boxreg block 0 20 0 20 0 30 create_box 2 boxreg -Created orthogonal box = (0 0 0) to (20 20 30) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (20.000000 20.000000 30.000000) 2 by 2 by 1 MPI processor grid change_box all boundary p p f +Changing box ... + +pair_style granular +pair_coeff 1 * jkr 1000.0 50.0 0.3 10 tangential mindlin 800.0 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall +pair_coeff 2 2 hertz 200.0 20.0 tangential linear_history 300.0 1.0 0.1 rolling sds 200.0 100.0 0.1 twisting marshall comm_modify vel yes @@ -75,26 +79,19 @@ fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 ${dens} fix ins2 all pour 1500 2 3123 region insreg2 diam range 0.5 1 dens 1 1 Particle insertion: 562 every 346 steps, 1500 by step 693 -comm_modify vel yes - neighbor ${skin} bin neighbor 0.15 bin neigh_modify delay 0 every 1 check yes -pair_style granular -pair_coeff 1 * jkr 1000.0 50.0 0.3 10 tangential mindlin 800.0 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall -pair_coeff 2 2 hertz 200.0 20.0 tangential linear_history 300.0 1.0 0.1 rolling sds 200.0 100.0 0.1 twisting marshall - fix 3 all wall/gran granular hertz/material 1e5 1e3 0.3 tangential mindlin NULL 1.0 0.5 zplane 0 NULL -thermo_style custom step cpu atoms ke +thermo_style custom step atoms ke thermo_modify lost warn thermo 100 timestep 0.001 -dump 1 all custom 100 ${name}.dump id type radius mass x y z -dump 1 all custom 100 pour_two_types.dump id type radius mass x y z +#dump 1 all custom 100 ${name}.dump id type radius mass x y z run 5000 Neighbor list info ... @@ -110,82 +107,82 @@ Neighbor list info ... stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 11.98 | 11.98 | 11.98 Mbytes -Step CPU Atoms KinEng - 0 0 0 -0 - 100 0.11584234 855 -0 - 200 0.12743592 855 -0 - 300 0.13925815 855 -0 - 400 0.35203671 1500 -0 - 500 0.37055922 1500 -0 - 600 0.38671875 1500 -0 - 700 0.71736908 2288 -0 - 800 0.74506783 2288 -0 - 900 0.77112222 2288 -0 - 1000 0.79632139 2288 -0 - 1100 1.0384252 2845 -0 - 1200 1.08093 2845 -0 - 1300 1.1224561 2845 -0 - 1400 1.1811485 3000 -0 - 1500 1.2414908 3000 -0 - 1600 1.3105879 3000 -0 - 1700 1.390928 3000 -0 - 1800 1.4869275 3000 -0 - 1900 1.5958266 3000 -0 - 2000 1.7172487 3000 -0 - 2100 1.851155 3000 -0 - 2200 1.9957182 3000 -0 - 2300 2.1593764 3000 -0 - 2400 2.3433132 3000 -0 - 2500 2.532742 3000 -0 - 2600 2.7376895 3000 -0 - 2700 2.9463468 3000 -0 - 2800 3.1645725 3000 -0 - 2900 3.3879526 3000 -0 - 3000 3.6152103 3000 -0 - 3100 3.8467371 3000 -0 - 3200 4.0787683 3000 -0 - 3300 4.3097105 3000 -0 - 3400 4.5423617 3000 -0 - 3500 4.7773693 3000 -0 - 3600 5.0127218 3000 -0 - 3700 5.2519271 3000 -0 - 3800 5.4951298 3000 -0 - 3900 5.7210469 3000 -0 - 4000 5.9432652 3000 -0 - 4100 6.1687591 3000 -0 - 4200 6.3942792 3000 -0 - 4300 6.6331475 3000 -0 - 4400 6.8632154 3000 -0 - 4500 7.0979366 3000 -0 - 4600 7.3305347 3000 -0 - 4700 7.5670528 3000 -0 - 4800 7.8086057 3000 -0 - 4900 8.0407174 3000 -0 - 5000 8.2765219 3000 -0 -Loop time of 8.27669 on 4 procs for 5000 steps with 3000 atoms +Step Atoms KinEng + 0 0 -0 + 100 926 -0 + 200 926 -0 + 300 926 -0 + 400 1498 -0 + 500 1498 -0 + 600 1498 -0 + 700 2275 -0 + 800 2275 -0 + 900 2275 -0 + 1000 2275 -0 + 1100 2954 -0 + 1200 2954 -0 + 1300 2954 -0 + 1400 3000 -0 + 1500 3000 -0 + 1600 3000 -0 + 1700 3000 -0 + 1800 3000 -0 + 1900 3000 -0 + 2000 3000 -0 + 2100 3000 -0 + 2200 3000 -0 + 2300 3000 -0 + 2400 3000 -0 + 2500 3000 -0 + 2600 3000 -0 + 2700 3000 -0 + 2800 3000 -0 + 2900 3000 -0 + 3000 3000 -0 + 3100 3000 -0 + 3200 3000 -0 + 3300 3000 -0 + 3400 3000 -0 + 3500 3000 -0 + 3600 3000 -0 + 3700 3000 -0 + 3800 3000 -0 + 3900 3000 -0 + 4000 3000 -0 + 4100 3000 -0 + 4200 3000 -0 + 4300 3000 -0 + 4400 3000 -0 + 4500 3000 -0 + 4600 3000 -0 + 4700 3000 -0 + 4800 3000 -0 + 4900 3000 -0 + 5000 3000 -0 +Loop time of 12.1982 on 4 procs for 5000 steps with 3000 atoms -Performance: 52194.788 tau/day, 604.106 timesteps/s -97.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 35414.923 tau/day, 409.895 timesteps/s +97.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.6106 | 3.4073 | 5.4191 | 95.7 | 41.17 -Neigh | 0.51456 | 0.64572 | 0.81542 | 16.6 | 7.80 -Comm | 0.2808 | 2.5222 | 4.4998 | 121.9 | 30.47 -Output | 0.15695 | 0.15919 | 0.16502 | 0.8 | 1.92 -Modify | 1.3517 | 1.4192 | 1.4904 | 4.9 | 17.15 -Other | | 0.123 | | | 1.49 +Pair | 1.7141 | 3.8131 | 6.2143 | 107.3 | 31.26 +Neigh | 0.77648 | 0.96585 | 1.1892 | 18.3 | 7.92 +Comm | 0.7427 | 3.5566 | 5.9731 | 128.4 | 29.16 +Output | 0.0067544 | 0.0086352 | 0.011408 | 1.8 | 0.07 +Modify | 3.3476 | 3.5826 | 3.8235 | 11.5 | 29.37 +Other | | 0.2715 | | | 2.23 -Nlocal: 750 ave 1036 max 482 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 429.75 ave 475 max 386 min +Nlocal: 750.000 ave 1033 max 463 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 435.000 ave 492 max 378 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 4434.50 ave 7028 max 1967 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 4051.75 ave 6274 max 2057 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Total # of neighbors = 16207 -Ave neighs/atom = 5.40233 -Neighbor list builds = 1165 +Total # of neighbors = 17738 +Ave neighs/atom = 5.9126667 +Neighbor list builds = 1139 Dangerous builds = 0 -Total wall time: 0:00:08 +Total wall time: 0:00:12 From 773a31a628e41a21f5379ab428dfab763c08853b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Nov 2020 17:30:08 -0500 Subject: [PATCH 131/195] improve read_dump and rerun documentation. mention that native binary dumps are not supported --- doc/src/read_dump.rst | 2 ++ doc/src/rerun.rst | 29 ++++++++++++++++++----------- 2 files changed, 20 insertions(+), 11 deletions(-) diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index c46c12c951..f9a8c87c86 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -370,6 +370,8 @@ needed to generate absolute, unscaled coordinates. Restrictions """""""""""" +The *native* dump file reader does not support binary .bin dump files. + To read gzipped dump files, you must compile LAMMPS with the -DLAMMPS_GZIP option. See the :doc:`Build settings ` doc page for details. diff --git a/doc/src/rerun.rst b/doc/src/rerun.rst index 16b036b449..7d51fba868 100644 --- a/doc/src/rerun.rst +++ b/doc/src/rerun.rst @@ -99,14 +99,15 @@ files do not match the specified output frequency. ---------- If more than one dump file is specified, the dump files are read one -after the other. It is assumed that snapshot timesteps will be in -ascending order. If a snapshot is encountered that is not in -ascending order, it will skip the snapshot until it reads one that is. +after the other in the order specified. It is assumed that snapshot +timesteps will be in ascending order. If a snapshot is encountered that +is not in ascending order, it will skip the snapshot until it reads one +that is. This allows skipping of a duplicate snapshot (same timestep), e.g. that appeared at the end of one file and beginning of the next. However if you specify a series of dump files in an incorrect order (with respect to the timesteps they contain), you may skip large -numbers of snapshots +numbers of snapshots. Note that the dump files specified as part of the *dump* keyword can be parallel files, i.e. written as multiple files either per processor @@ -118,17 +119,24 @@ and write parallel dump files. The *first*\ , *last*\ , *every*\ , *skip* keywords determine which snapshots are read from the dump file(s). Snapshots are skipped until -they have a timestamp >= *Nfirst*\ . When a snapshot with a timestamp > -*Nlast* is encountered, the rerun command finishes. Note below that +they have a timestep >= *Nfirst*\ . When a snapshot with a timestep > +*Nlast* is encountered, the rerun command finishes. Note that the defaults for *first* and *last* are to read all snapshots. If the *every* keyword is set to a value > 0, then only snapshots with -timestamps that are a multiple of *Nevery* are read (the first +timesteps that are a multiple of *Nevery* are read (the first snapshot is always read). If *Nevery* = 0, then this criterion is ignored, i.e. every snapshot is read that meets the other criteria. If the *skip* keyword is used, then after the first snapshot is read, every Nth snapshot is read, where N = *Nskip*\ . E.g. if *Nskip* = 3, then only 1 out of every 3 snapshots is read, assuming the snapshot -timestamp is also consistent with the other criteria. +timestep is also consistent with the other criteria. + +.. note:: + + Not all dump formats contain the timestep and not all dump readers + support reading it. In that case individual snapshots are assigned + consecutive timestep numbers starting at 1. + The *start* and *stop* keywords do not affect which snapshots are read from the dump file(s). Rather, they have the same meaning that they @@ -205,9 +213,8 @@ thermodynamic output or new dump file output. Restrictions """""""""""" -To read gzipped dump files, you must compile LAMMPS with the --DLAMMPS_GZIP option. See the :doc:`Build settings ` -doc page for details. +The *rerun* command is subject to all restrictions of +the :doc:`read_dump ` command. Related commands """""""""""""""" From d55eeefc323792f0bd1561a1b835ee68742f18b6 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 9 Nov 2020 13:47:27 -0500 Subject: [PATCH 132/195] Undo change in library interface breaking compatibility --- src/library.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 2fd1486bc2..074cb3cffa 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1976,7 +1976,7 @@ void lammps_gather_atoms(void *handle, char *name, int type, int count, void *da // use atom ID to insert each atom's values into copy // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID - if (type == LAMMPS_INT) { + if (type == 0) { int *vector = nullptr; int **array = nullptr; const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); @@ -2015,7 +2015,7 @@ void lammps_gather_atoms(void *handle, char *name, int type, int count, void *da MPI_Allreduce(copy,data,count*natoms,MPI_INT,MPI_SUM,lmp->world); lmp->memory->destroy(copy); - } else if (type == LAMMPS_DOUBLE) { + } else if (type == 1) { double *vector = nullptr; double **array = nullptr; if (count == 1) vector = (double *) vptr; From df672fe7d4f8e0d229ef2e72f12f38cb75ad005a Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 9 Nov 2020 12:42:12 -0700 Subject: [PATCH 133/195] Correcting indentation issue in pair_spin_dmi.cpp --- src/SPIN/pair_spin_dmi.cpp | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index d7b7d1b3d9..69a9873303 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -257,16 +257,15 @@ void PairSpinDmi::compute(int eflag, int vflag) f[i][0] += fi[0]; f[i][1] += fi[1]; f[i][2] += fi[2]; - if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; - f[j][2] -= fi[2]; - } + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; + } fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz); } From 2acb0aaedd435390565c65093bc556f8aff7ad5f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 10 Nov 2020 05:00:56 -0500 Subject: [PATCH 134/195] fix typo that has propagated to multiple pair style doc files --- doc/src/pair_atm.rst | 2 +- doc/src/pair_buck_long.rst | 2 +- doc/src/pair_gayberne.rst | 2 +- doc/src/pair_lcbop.rst | 9 +++++---- doc/src/pair_polymorphic.rst | 2 +- doc/src/pair_resquared.rst | 2 +- doc/src/pair_srp.rst | 2 +- 7 files changed, 11 insertions(+), 10 deletions(-) diff --git a/doc/src/pair_atm.rst b/doc/src/pair_atm.rst index c0dfb64c50..0bdfecd517 100644 --- a/doc/src/pair_atm.rst +++ b/doc/src/pair_atm.rst @@ -143,7 +143,7 @@ combinations, else an error will result. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -This pair styles do not support the :doc:`pair_modify ` +This pair style do not support the :doc:`pair_modify ` mix, shift, table, and tail options. This pair style writes its information to :doc:`binary restart files diff --git a/doc/src/pair_buck_long.rst b/doc/src/pair_buck_long.rst index 1883cee637..0e19873500 100644 --- a/doc/src/pair_buck_long.rst +++ b/doc/src/pair_buck_long.rst @@ -117,7 +117,7 @@ global Coulombic cutoff is allowed. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -This pair styles does not support mixing. Thus, coefficients for all +This pair style does not support mixing. Thus, coefficients for all I,J pairs must be specified explicitly. This pair style supports the :doc:`pair_modify ` shift diff --git a/doc/src/pair_gayberne.rst b/doc/src/pair_gayberne.rst index 309e949f97..19597b9018 100644 --- a/doc/src/pair_gayberne.rst +++ b/doc/src/pair_gayberne.rst @@ -160,7 +160,7 @@ For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for this pair style can be mixed. The default mix value is *geometric*\ . See the "pair_modify" command for details. -This pair styles supports the :doc:`pair_modify ` shift +This pair style supports the :doc:`pair_modify ` shift option for the energy of the Lennard-Jones portion of the pair interaction, but only for sphere-sphere interactions. There is no shifting performed for ellipsoidal interactions due to the anisotropic diff --git a/doc/src/pair_lcbop.rst b/doc/src/pair_lcbop.rst index fa2d3c0609..c44ad1f8a4 100644 --- a/doc/src/pair_lcbop.rst +++ b/doc/src/pair_lcbop.rst @@ -75,14 +75,15 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" -This pair styles is part of the MANYBODY package. It is only enabled -if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +This pair style is part of the MANYBODY package. It is only enabled +if LAMMPS was built with that package. +See the :doc:`Build package ` doc page for more info. This pair potential requires the :doc:`newton ` setting to be "on" for pair interactions. -The C.lcbop potential file provided with LAMMPS (see the potentials -directory) is parameterized for metal :doc:`units `. You can use +The ``C.lcbop`` potential file provided with LAMMPS (see the potentials +directory) is parameterized for :doc:`metal units `. You can use the LCBOP potential with any LAMMPS units, but you would need to create your own LCBOP potential file with coefficients listed in the appropriate units if your simulation does not use "metal" units. diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst index 04be107e02..6abe037581 100644 --- a/doc/src/pair_polymorphic.rst +++ b/doc/src/pair_polymorphic.rst @@ -298,7 +298,7 @@ described above. For each of the F functions, nx values are listed. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -This pair styles does not support the :doc:`pair_modify ` +This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. This pair style does not write their information to :doc:`binary restart diff --git a/doc/src/pair_resquared.rst b/doc/src/pair_resquared.rst index d34588682c..0932730469 100644 --- a/doc/src/pair_resquared.rst +++ b/doc/src/pair_resquared.rst @@ -173,7 +173,7 @@ equation for the Hamaker constant presented here. Mixing of sigma and epsilon followed by calculation of the energy prefactors using the equations above is recommended. -This pair styles supports the :doc:`pair_modify ` shift +This pair style supports the :doc:`pair_modify ` shift option for the energy of the Lennard-Jones portion of the pair interaction, but only for sphere-sphere interactions. There is no shifting performed for ellipsoidal interactions due to the anisotropic diff --git a/doc/src/pair_srp.rst b/doc/src/pair_srp.rst index 620c74d515..59df8be1e2 100644 --- a/doc/src/pair_srp.rst +++ b/doc/src/pair_srp.rst @@ -124,7 +124,7 @@ at the cutoff distance :math:`r_c`. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -This pair styles does not support mixing. +This pair style does not support mixing. This pair style does not support the :doc:`pair_modify ` shift option for the energy of the pair interaction. Note that as From 5aae2cb44ded9af4596ca10505e9da130747cc48 Mon Sep 17 00:00:00 2001 From: Tim Bernhard Date: Tue, 10 Nov 2020 14:03:16 +0100 Subject: [PATCH 135/195] Fix typo in Howto Walls --- doc/src/Howto_walls.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Howto_walls.rst b/doc/src/Howto_walls.rst index 4d35cd66b3..6e3e22a3f0 100644 --- a/doc/src/Howto_walls.rst +++ b/doc/src/Howto_walls.rst @@ -67,5 +67,5 @@ rotate. The only frictional idealized walls currently in LAMMPS are flat or curved surfaces specified by the :doc:`fix wall/gran ` -command. At some point we plan to allow regoin surfaces to be used as +command. At some point we plan to allow region surfaces to be used as frictional walls, as well as triangulated surfaces. From eae9fea02615b0aaba3e0b92350e78e70f302e94 Mon Sep 17 00:00:00 2001 From: Tim Bernhard Date: Tue, 10 Nov 2020 14:04:49 +0100 Subject: [PATCH 136/195] Consistently use instead of --- doc/src/atc_output.rst | 2 +- doc/src/fix_filter_corotate.rst | 2 +- doc/src/fix_rx.rst | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/atc_output.rst b/doc/src/atc_output.rst index 3fb1491be1..5003817daa 100644 --- a/doc/src/atc_output.rst +++ b/doc/src/atc_output.rst @@ -14,7 +14,7 @@ Syntax * AtC fixID = ID of :doc:`fix atc ` instance * *output* or *output index* = name of the AtC sub-command * filename_prefix = prefix for data files (for *output*) -* frequency = frequency of output in time-steps (for *output*) +* frequency = frequency of output in timesteps (for *output*) * optional keywords for *output*: - text = creates text output of index, step and nodal variable values for unique nodes diff --git a/doc/src/fix_filter_corotate.rst b/doc/src/fix_filter_corotate.rst index ee608e5361..e33fc0ac4a 100644 --- a/doc/src/fix_filter_corotate.rst +++ b/doc/src/fix_filter_corotate.rst @@ -56,7 +56,7 @@ is slightly modified only for the computation of long-range forces. A good cluster decomposition constitutes in building clusters which contain the fastest covalent bonds inside clusters. -If the clusters are chosen suitably, the :doc:`run_style respa ` is stable for outer time-steps of at least 8fs. +If the clusters are chosen suitably, the :doc:`run_style respa ` is stable for outer timesteps of at least 8fs. ---------- diff --git a/doc/src/fix_rx.rst b/doc/src/fix_rx.rst index c1a1d0950c..9eab06ffad 100644 --- a/doc/src/fix_rx.rst +++ b/doc/src/fix_rx.rst @@ -90,10 +90,10 @@ accepted, *h* is increased by a proportional amount, and the next ODE step is be Otherwise, *h* is shrunk and the ODE step is repeated. Run-time diagnostics are available for the rkf45 ODE solver. The frequency -(in time-steps) that diagnostics are reported is controlled by the last (optional) +(in timesteps) that diagnostics are reported is controlled by the last (optional) 12th argument. A negative frequency means that diagnostics are reported once at the end of each run. A positive value N means that the diagnostics are reported once -per N time-steps. +per N timesteps. The diagnostics report the average # of integrator steps and RHS function evaluations and run-time per ODE as well as the average/RMS/min/max per process. If the From ad56e0ca9ff75b7129c1386dc615e490aefcb6f6 Mon Sep 17 00:00:00 2001 From: Tim Bernhard Date: Tue, 10 Nov 2020 14:16:12 +0100 Subject: [PATCH 137/195] Fix casing of the word --- .github/CONTRIBUTING.md | 2 +- doc/github-development-workflow.md | 2 +- doc/src/Howto_github.rst | 4 ++-- lib/kokkos/README.md | 4 ++-- lib/quip/README | 2 +- lib/scafacos/README | 2 +- src/USER-PLUMED/README | 2 +- tools/replica/reorder_remd_traj.py | 2 +- 8 files changed, 10 insertions(+), 10 deletions(-) diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 60fe82d86c..62e7186360 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -108,7 +108,7 @@ For bug reports, the next step is that one of the core LAMMPS developers will se For submitting pull requests, there is a [detailed tutorial](https://lammps.sandia.gov/doc/Howto_github.html) in the LAMMPS manual. Thus only a brief breakdown of the steps is presented here. Please note, that the LAMMPS developers are still reviewing and trying to improve the process. If you are unsure about something, do not hesitate to post a question on the lammps-users mailing list or contact one fo the core LAMMPS developers. Immediately after the submission, the LAMMPS continuing integration server at ci.lammps.org will download your submitted branch and perform a simple compilation test, i.e. will test whether your submitted code can be compiled under various conditions. It will also do a check on whether your included documentation translates cleanly. Whether these tests are successful or fail will be recorded. If a test fails, please inspect the corresponding output on the CI server and take the necessary steps, if needed, so that the code can compile cleanly again. The test will be re-run each the pull request is updated with a push to the remote branch on GitHub. -Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that. As part of the assesment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit). +Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that. As part of the assessment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit). You may also receive comments and suggestions on the overall submission or specific details and on occasion specific requests for changes as part of the review. If permitted, also additional changes may be pushed into your pull request branch or a pull request may be filed in your LAMMPS fork on GitHub to include those changes. The LAMMPS developer may then decide to assign the pull request to another developer (e.g. when that developer is more knowledgeable about the submitted feature or enhancement or has written the modified code). It may also happen, that additional developers are requested to provide a review and approve the changes. For submissions, that may change the general behavior of LAMMPS, or where a possibility of unwanted side effects exists, additional tests may be requested by the assigned developer. If the assigned developer is satisfied and considers the submission ready for inclusion into LAMMPS, the pull request will receive approvals and be merged into the master branch by one of the core LAMMPS developers. After the pull request is merged, you may delete the feature branch used for the pull request in your personal LAMMPS fork. diff --git a/doc/github-development-workflow.md b/doc/github-development-workflow.md index a7d41dd32a..503a33be4e 100644 --- a/doc/github-development-workflow.md +++ b/doc/github-development-workflow.md @@ -95,7 +95,7 @@ on the pull request discussion page on GitHub, so that other developers can later review the entire discussion after the fact and understand the rationale behind choices made. Exceptions to this policy are technical discussions, that are centered on tools or policies themselves -(git, github, c++) rather than on the content of the pull request. +(git, c++) rather than on the content of the pull request. ### Checklist for Pull Requests diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst index 63cb8945e8..6303feb407 100644 --- a/doc/src/Howto_github.rst +++ b/doc/src/Howto_github.rst @@ -72,7 +72,7 @@ explained in more detail here: `feature branch workflow Date: Tue, 10 Nov 2020 14:20:52 +0100 Subject: [PATCH 138/195] Fix casing of the word GitHub --- .github/CONTRIBUTING.md | 2 +- doc/github-development-workflow.md | 2 +- doc/src/Howto_github.rst | 4 +- lib/kokkos/README.md | 4 +- lib/quip/README | 2 +- lib/scafacos/README | 2 +- src/USER-PLUMED/README | 2 +- tools/replica/reorder_remd_traj.py | 231 +++++++++++++++-------------- 8 files changed, 131 insertions(+), 118 deletions(-) diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 60fe82d86c..62e7186360 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -108,7 +108,7 @@ For bug reports, the next step is that one of the core LAMMPS developers will se For submitting pull requests, there is a [detailed tutorial](https://lammps.sandia.gov/doc/Howto_github.html) in the LAMMPS manual. Thus only a brief breakdown of the steps is presented here. Please note, that the LAMMPS developers are still reviewing and trying to improve the process. If you are unsure about something, do not hesitate to post a question on the lammps-users mailing list or contact one fo the core LAMMPS developers. Immediately after the submission, the LAMMPS continuing integration server at ci.lammps.org will download your submitted branch and perform a simple compilation test, i.e. will test whether your submitted code can be compiled under various conditions. It will also do a check on whether your included documentation translates cleanly. Whether these tests are successful or fail will be recorded. If a test fails, please inspect the corresponding output on the CI server and take the necessary steps, if needed, so that the code can compile cleanly again. The test will be re-run each the pull request is updated with a push to the remote branch on GitHub. -Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that. As part of the assesment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit). +Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that. As part of the assessment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit). You may also receive comments and suggestions on the overall submission or specific details and on occasion specific requests for changes as part of the review. If permitted, also additional changes may be pushed into your pull request branch or a pull request may be filed in your LAMMPS fork on GitHub to include those changes. The LAMMPS developer may then decide to assign the pull request to another developer (e.g. when that developer is more knowledgeable about the submitted feature or enhancement or has written the modified code). It may also happen, that additional developers are requested to provide a review and approve the changes. For submissions, that may change the general behavior of LAMMPS, or where a possibility of unwanted side effects exists, additional tests may be requested by the assigned developer. If the assigned developer is satisfied and considers the submission ready for inclusion into LAMMPS, the pull request will receive approvals and be merged into the master branch by one of the core LAMMPS developers. After the pull request is merged, you may delete the feature branch used for the pull request in your personal LAMMPS fork. diff --git a/doc/github-development-workflow.md b/doc/github-development-workflow.md index a7d41dd32a..c34a67dfcf 100644 --- a/doc/github-development-workflow.md +++ b/doc/github-development-workflow.md @@ -95,7 +95,7 @@ on the pull request discussion page on GitHub, so that other developers can later review the entire discussion after the fact and understand the rationale behind choices made. Exceptions to this policy are technical discussions, that are centered on tools or policies themselves -(git, github, c++) rather than on the content of the pull request. +(git, GitHub, c++) rather than on the content of the pull request. ### Checklist for Pull Requests diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst index 63cb8945e8..311d716f18 100644 --- a/doc/src/Howto_github.rst +++ b/doc/src/Howto_github.rst @@ -72,7 +72,7 @@ explained in more detail here: `feature branch workflow .%%d.lammpstrj. \ Can be in compressed (.gz or .bz2) format. \ This is a required argument") - parser.add_argument("-logfn", "--logfn", default = "log.lammps", - help = "LAMMPS log file that contains swap history \ + parser.add_argument("-logfn", "--logfn", default="log.lammps", + help="LAMMPS log file that contains swap history \ of temperatures among replicas. \ Default = 'lammps.log'") - parser.add_argument("-tfn", "--tempfn", default = "temps.txt", - help = "ascii file (readable by numpy.loadtxt) with \ + parser.add_argument("-tfn", "--tempfn", default="temps.txt", + help="ascii file (readable by numpy.loadtxt) with \ the temperatures used in the REMD simulation.") - parser.add_argument("-ns", "--nswap", type = int, - help = "Swap frequency used in LAMMPS temper command") + parser.add_argument("-ns", "--nswap", type=int, + help="Swap frequency used in LAMMPS temper command") - parser.add_argument("-nw", "--nwrite", type = int, default = 1, - help = "Trajectory writing frequency used \ + parser.add_argument("-nw", "--nwrite", type=int, default=1, + help="Trajectory writing frequency used \ in LAMMPS dump command") - parser.add_argument("-np", "--nprod", type = int, default = 0, - help = "Number of timesteps to save in the reordered\ + parser.add_argument("-np", "--nprod", type=int, default=0, + help="Number of timesteps to save in the reordered\ trajectories.\ This should be in units of the LAMMPS timestep") - parser.add_argument("-logw", "--logw", action = 'store_true', - help = "Supplying this flag \ + parser.add_argument("-logw", "--logw", action='store_true', + help="Supplying this flag \ calculates *canonical* (NVT ensemble) log weights") parser.add_argument("-e", "--enefn", - help = "File that has n_replica x n_frames array\ + help="File that has n_replica x n_frames array\ of total potential energies") parser.add_argument("-kB", "--boltzmann_const", - type = float, default = 0.001987, - help = "Boltzmann constant in appropriate units. \ + type=float, default=0.001987, + help="Boltzmann constant in appropriate units. \ Default is kcal/mol") - parser.add_argument("-ot", "--out_temps", nargs = '+', type = np.float64, - help = "Reorder trajectories at these temperatures.\n \ + parser.add_argument("-ot", "--out_temps", nargs='+', type=np.float64, + help="Reorder trajectories at these temperatures.\n \ Default is all temperatures used in the simulation") - parser.add_argument("-od", "--outdir", default = ".", - help = "All output will be saved to this directory") + parser.add_argument("-od", "--outdir", default=".", + help="All output will be saved to this directory") # parse inputs args = parser.parse_args() @@ -438,14 +449,16 @@ if __name__ == "__main__": nprod = args.nprod enefn = args.enefn - if not enefn is None: enefn = os.path.abspath(enefn) + if not enefn is None: + enefn = os.path.abspath(enefn) get_logw = args.logw kB = args.boltzmann_const out_temps = args.out_temps outdir = os.path.abspath(args.outdir) if not os.path.isdir(outdir): - if me == ROOT: os.mkdir(outdir) + if me == ROOT: + os.mkdir(outdir) # check that all input files are present (only on the ROOT proc) if me == ROOT: @@ -465,7 +478,8 @@ if __name__ == "__main__": for i in range(ntemps): this_intrajfn = intrajfns[i] x = this_intrajfn + ".gz" - if os.path.isfile(this_intrajfn): continue + if os.path.isfile(this_intrajfn): + continue elif os.path.isfile(this_intrajfn + ".gz"): intrajfns[i] = this_intrajfn + ".gz" elif os.path.isfile(this_intrajfn + ".bz2"): @@ -476,42 +490,41 @@ if __name__ == "__main__": # set output filenames outprefix = os.path.join(outdir, traj_prefix.split('/')[-1]) - outtrajfns = ["%s.%3.2f.lammpstrj.gz" % \ - (outprefix, _get_nearest_temp(temps, t)) \ + outtrajfns = ["%s.%3.2f.lammpstrj.gz" % + (outprefix, _get_nearest_temp(temps, t)) for t in out_temps] - byteindfns = [os.path.join(outdir, ".byteind_%d.gz" % k) \ + byteindfns = [os.path.join(outdir, ".byteind_%d.gz" % k) for k in range(ntemps)] frametuplefn = outprefix + '.frametuple.pickle' if get_logw: logwfn = outprefix + ".logw.pickle" - # get a list of all frames at a particular temp visited by each replica # this is fast so run only on ROOT proc. master_frametuple_dict = {} if me == ROOT: - master_frametuple_dict = get_replica_frames(logfn = logfn, - temps = temps, - nswap = nswap, - writefreq = writefreq) + master_frametuple_dict = get_replica_frames(logfn=logfn, + temps=temps, + nswap=nswap, + writefreq=writefreq) # save to a pickle from the ROOT proc with open(frametuplefn, 'wb') as of: pickle.dump(master_frametuple_dict, of) # broadcast to all procs - master_frametuple_dict = comm.bcast(master_frametuple_dict, root = ROOT) + master_frametuple_dict = comm.bcast(master_frametuple_dict, root=ROOT) # define a chunk of replicas to process on each proc CHUNKSIZE_1 = int(ntemps/nproc) if me < nproc - 1: - my_rep_inds = range( (me*CHUNKSIZE_1), (me+1)*CHUNKSIZE_1 ) + my_rep_inds = range((me*CHUNKSIZE_1), (me+1)*CHUNKSIZE_1) else: - my_rep_inds = range( (me*CHUNKSIZE_1), ntemps ) + my_rep_inds = range((me*CHUNKSIZE_1), ntemps) # get byte indices from replica (un-ordered) trajs. in parallel - get_byte_index(rep_inds = my_rep_inds, - byteindfns = byteindfns, - intrajfns = intrajfns) + get_byte_index(rep_inds=my_rep_inds, + byteindfns=byteindfns, + intrajfns=intrajfns) # block until all procs have finished comm.barrier() @@ -520,7 +533,7 @@ if __name__ == "__main__": infobjs = [readwrite(i, "rb") for i in intrajfns] # open all byteindex files - byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) ) + byte_inds = dict((i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns)) # define a chunk of output trajs. to process for each proc. # # of reordered trajs. to write may be less than the total # of replicas @@ -536,38 +549,38 @@ if __name__ == "__main__": else: nproc_active = nproc if me < nproc_active-1: - my_temp_inds = range( (me*CHUNKSIZE_2), (me+1)*CHUNKSIZE_1 ) + my_temp_inds = range((me*CHUNKSIZE_2), (me+1)*CHUNKSIZE_1) else: - my_temp_inds = range( (me*CHUNKSIZE_2), n_out_temps) + my_temp_inds = range((me*CHUNKSIZE_2), n_out_temps) # retire the excess procs # dont' forget to close any open file objects if me >= nproc_active: - for fobj in infobjs: fobj.close() + for fobj in infobjs: + fobj.close() exit() # write reordered trajectories to disk from active procs in parallel - write_reordered_traj(temp_inds = my_temp_inds, - byte_inds = byte_inds, - outtemps = out_temps, temps = temps, - frametuple_dict = master_frametuple_dict, - nprod = nprod, writefreq = writefreq, - outtrajfns = outtrajfns, - infobjs = infobjs) + write_reordered_traj(temp_inds=my_temp_inds, + byte_inds=byte_inds, + outtemps=out_temps, temps=temps, + frametuple_dict=master_frametuple_dict, + nprod=nprod, writefreq=writefreq, + outtrajfns=outtrajfns, + infobjs=infobjs) # calculate canonical log-weights if requested # usually this is very fast so retire all but the ROOT proc - if not get_logw: exit() - if not me == ROOT: exit() - - logw = get_canonical_logw(enefn = enefn, temps = temps, - frametuple_dict = master_frametuple_dict, - nprod = nprod, writefreq = writefreq, - kB = kB) + if not get_logw: + exit() + if not me == ROOT: + exit() + logw = get_canonical_logw(enefn=enefn, temps=temps, + frametuple_dict=master_frametuple_dict, + nprod=nprod, writefreq=writefreq, + kB=kB) # save the logweights to a pickle with open(logwfn, 'wb') as of: pickle.dump(logw, of) - - From 2c65df1bc2efd9c39aae3a3ceeca06fecf25b698 Mon Sep 17 00:00:00 2001 From: Tim Bernhard Date: Tue, 10 Nov 2020 16:29:02 +0100 Subject: [PATCH 139/195] Revert typo fix in python due to auto-formatter changing too much --- tools/replica/reorder_remd_traj.py | 231 ++++++++++++++--------------- 1 file changed, 109 insertions(+), 122 deletions(-) diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py index 6eee4770ab..5033ae1e53 100644 --- a/tools/replica/reorder_remd_traj.py +++ b/tools/replica/reorder_remd_traj.py @@ -37,17 +37,13 @@ StringIO (or io if in Python 3.x) """ -import os -import numpy as np -import argparse -import time -import pickle + +import os, numpy as np, argparse, time, pickle from scipy.special import logsumexp from mpi4py import MPI from tqdm import tqdm -import gzip -import bz2 +import gzip, bz2 try: # python-2 from StringIO import StringIO as IOBuffer @@ -56,11 +52,12 @@ except ImportError: from io import BytesIO as IOBuffer + #### INITIALIZE MPI #### # (note that all output on screen will be printed only on the ROOT proc) ROOT = 0 comm = MPI.COMM_WORLD -me = comm.rank # my proc id +me = comm.rank # my proc id nproc = comm.size @@ -80,8 +77,7 @@ def _get_nearest_temp(temps, query_temp): out_temp: nearest temp from the list """ - if isinstance(temps, list): - temps = np.array(temps) + if isinstance(temps, list): temps = np.array(temps) return temps[np.argmin(np.abs(temps-query_temp))] @@ -99,10 +95,10 @@ def readwrite(trajfn, mode): if trajfn.endswith(".gz"): of = gzip.open(trajfn, mode) - # return gzip.GzipFile(trajfn, mode) + #return gzip.GzipFile(trajfn, mode) elif trajfn.endswith(".bz2"): of = bz2.open(trajfn, mode) - # return bz2.BZ2File(trajfn, mode) + #return bz2.BZ2File(trajfn, mode) else: of = open(trajfn, mode) return of @@ -127,8 +123,8 @@ def get_replica_frames(logfn, temps, nswap, writefreq): """ n_rep = len(temps) - swap_history = np.loadtxt(logfn, skiprows=3) - master_frametuple_dict = dict((n, []) for n in range(n_rep)) + swap_history = np.loadtxt(logfn, skiprows = 3) + master_frametuple_dict = dict( (n, []) for n in range(n_rep) ) # walk through the replicas print("Getting frames from all replicas at temperature:") @@ -140,15 +136,15 @@ def get_replica_frames(logfn, temps, nswap, writefreq): if writefreq <= nswap: for ii, i in enumerate(rep_inds[:-1]): start = int(ii * nswap / writefreq) - stop = int((ii+1) * nswap / writefreq) - [master_frametuple_dict[n].append((i, x)) - for x in range(start, stop)] + stop = int( (ii+1) * nswap / writefreq) + [master_frametuple_dict[n].append( (i,x) ) \ + for x in range(start, stop)] # case-2: when temps. are swapped faster than dumping frames else: nskip = int(writefreq / nswap) - [master_frametuple_dict[n].append((i, ii)) - for ii, i in enumerate(rep_inds[0::nskip])] + [master_frametuple_dict[n].append( (i,ii) ) \ + for ii, i in enumerate(rep_inds[0::nskip])] return master_frametuple_dict @@ -165,12 +161,11 @@ def get_byte_index(rep_inds, byteindfns, intrajfns): """ for n in rep_inds: # check if the byte indices for this traj has already been computed - if os.path.isfile(byteindfns[n]): - continue + if os.path.isfile(byteindfns[n]): continue # extract bytes fobj = readwrite(intrajfns[n], "rb") - byteinds = [[0, 0]] + byteinds = [ [0,0] ] # place file pointer at first line nframe = 0 @@ -180,37 +175,33 @@ def get_byte_index(rep_inds, byteindfns, intrajfns): # status printed only for replica read on root proc # this assumes that each proc takes roughly the same time if me == ROOT: - pb = tqdm(desc="Reading replicas", leave=True, - position=ROOT + 2*me, - unit="B/replica", unit_scale=True, - unit_divisor=1024) + pb = tqdm(desc = "Reading replicas", leave = True, + position = ROOT + 2*me, + unit = "B/replica", unit_scale = True, + unit_divisor = 1024) # start crawling through the bytes while True: next_line = fobj.readline() - if len(next_line) == 0: - break + if len(next_line) == 0: break # this will only work with lammpstrj traj format. # this condition essentially checks periodic recurrences # of the token TIMESTEP. Each time it is found, # we have crawled through a frame (snapshot) if next_line == first_line: nframe += 1 - byteinds.append([nframe, cur_pos]) - if me == ROOT: - pb.update() + byteinds.append( [nframe, cur_pos] ) + if me == ROOT: pb.update() cur_pos = fobj.tell() - if me == ROOT: - pb.update(0) - if me == ROOT: - pb.close() + if me == ROOT: pb.update(0) + if me == ROOT: pb.close() # take care of the EOF cur_pos = fobj.tell() - byteinds.append([nframe+1, cur_pos]) # dummy index for the EOF + byteinds.append( [nframe+1, cur_pos] ) # dummy index for the EOF # write to file - np.savetxt(byteindfns[n], np.array(byteinds), fmt="%d") + np.savetxt(byteindfns[n], np.array(byteinds), fmt = "%d") # close the trajfile object fobj.close() @@ -256,15 +247,15 @@ def write_reordered_traj(temp_inds, byte_inds, outtemps, temps, of = readwrite(outtrajfns[n], "wb") # get frames - abs_temp_ind = np.argmin(abs(temps - outtemps[n])) + abs_temp_ind = np.argmin( abs(temps - outtemps[n]) ) frametuple = frametuple_dict[abs_temp_ind][-nframes:] # write frames to buffer if me == ROOT: pb = tqdm(frametuple, - desc=("Buffering trajectories for writing"), - leave=True, position=ROOT + 2*me, - unit='frame/replica', unit_scale=True) + desc = ("Buffering trajectories for writing"), + leave = True, position = ROOT + 2*me, + unit = 'frame/replica', unit_scale = True) iterable = pb else: @@ -272,23 +263,20 @@ def write_reordered_traj(temp_inds, byte_inds, outtemps, temps, for i, (rep, frame) in enumerate(iterable): infobj = infobjs[rep] - start_ptr = int(byte_inds[rep][frame, 1]) - stop_ptr = int(byte_inds[rep][frame+1, 1]) + start_ptr = int(byte_inds[rep][frame,1]) + stop_ptr = int(byte_inds[rep][frame+1,1]) byte_len = stop_ptr - start_ptr infobj.seek(start_ptr) buf.write(infobj.read(byte_len)) - if me == ROOT: - pb.close() + if me == ROOT: pb.close() # write buffer to disk - if me == ROOT: - print("Writing buffer to file") + if me == ROOT: print("Writing buffer to file") of.write(buf.getvalue()) of.close() buf.close() - for i in infobjs: - i.close() + for i in infobjs: i.close() return @@ -337,13 +325,13 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq, pip install --user pymbar sudo pip install pymbar - To install the dev. version directly from GitHub, use: + To install the dev. version directly from github, use: pip install pip install git+https://github.com/choderalab/pymbar.git """) u_rn = np.loadtxt(enefn) - ntemps = u_rn.shape[0] # number of temps. - nframes = int(nprod / writefreq) # number of frames at each temp. + ntemps = u_rn.shape[0] # number of temps. + nframes = int(nprod / writefreq) # number of frames at each temp. # reorder the temps u_kn = np.zeros([ntemps, nframes], float) @@ -353,90 +341,91 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq, u_kn[k, i] = u_rn[rep, frame] # prep input for pymbar - # 1) array of frames at each temp. + #1) array of frames at each temp. nframes_k = nframes * np.ones(ntemps, np.uint8) - # 2) inverse temps. for chosen energy scale + #2) inverse temps. for chosen energy scale beta_k = 1.0 / (kB * temps) - # 3) get reduced energies (*ONLY FOR THE CANONICAL ENSEMBLE*) + #3) get reduced energies (*ONLY FOR THE CANONICAL ENSEMBLE*) u_kln = np.zeros([ntemps, ntemps, nframes], float) for k in range(ntemps): u_kln[k] = np.outer(beta_k, u_kn[k]) # run pymbar and extract the free energies print("\nRunning pymbar...") - mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose=True) - f_k = mbar.f_k # (1 x k array) + mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True) + f_k = mbar.f_k # (1 x k array) # calculate the log-weights print("\nExtracting log-weights...") log_nframes = np.log(nframes) - logw = dict((k, np.zeros([ntemps, nframes], float)) for k in range(ntemps)) + logw = dict( (k, np.zeros([ntemps, nframes], float)) for k in range(ntemps) ) # get log-weights to reweight to this temp. for k in range(ntemps): for n in range(nframes): - num = -beta_k[k] * u_kn[k, n] - denom = f_k - beta_k[k] * u_kn[k, n] + num = -beta_k[k] * u_kn[k,n] + denom = f_k - beta_k[k] * u_kn[k,n] for l in range(ntemps): - logw[l][k, n] = num - logsumexp(denom) - log_nframes + logw[l][k,n] = num - logsumexp(denom) - log_nframes return logw + #### MAIN WORKFLOW #### if __name__ == "__main__": # accept user inputs - parser = argparse.ArgumentParser(description=__doc__, - formatter_class=argparse.RawDescriptionHelpFormatter) + parser = argparse.ArgumentParser(description = __doc__, + formatter_class = argparse.RawDescriptionHelpFormatter) parser.add_argument("prefix", - help="Prefix of REMD LAMMPS trajectories.\ + help = "Prefix of REMD LAMMPS trajectories.\ Supply full path. Trajectories assumed to be named as \ .%%d.lammpstrj. \ Can be in compressed (.gz or .bz2) format. \ This is a required argument") - parser.add_argument("-logfn", "--logfn", default="log.lammps", - help="LAMMPS log file that contains swap history \ + parser.add_argument("-logfn", "--logfn", default = "log.lammps", + help = "LAMMPS log file that contains swap history \ of temperatures among replicas. \ Default = 'lammps.log'") - parser.add_argument("-tfn", "--tempfn", default="temps.txt", - help="ascii file (readable by numpy.loadtxt) with \ + parser.add_argument("-tfn", "--tempfn", default = "temps.txt", + help = "ascii file (readable by numpy.loadtxt) with \ the temperatures used in the REMD simulation.") - parser.add_argument("-ns", "--nswap", type=int, - help="Swap frequency used in LAMMPS temper command") + parser.add_argument("-ns", "--nswap", type = int, + help = "Swap frequency used in LAMMPS temper command") - parser.add_argument("-nw", "--nwrite", type=int, default=1, - help="Trajectory writing frequency used \ + parser.add_argument("-nw", "--nwrite", type = int, default = 1, + help = "Trajectory writing frequency used \ in LAMMPS dump command") - parser.add_argument("-np", "--nprod", type=int, default=0, - help="Number of timesteps to save in the reordered\ + parser.add_argument("-np", "--nprod", type = int, default = 0, + help = "Number of timesteps to save in the reordered\ trajectories.\ This should be in units of the LAMMPS timestep") - parser.add_argument("-logw", "--logw", action='store_true', - help="Supplying this flag \ + parser.add_argument("-logw", "--logw", action = 'store_true', + help = "Supplying this flag \ calculates *canonical* (NVT ensemble) log weights") parser.add_argument("-e", "--enefn", - help="File that has n_replica x n_frames array\ + help = "File that has n_replica x n_frames array\ of total potential energies") parser.add_argument("-kB", "--boltzmann_const", - type=float, default=0.001987, - help="Boltzmann constant in appropriate units. \ + type = float, default = 0.001987, + help = "Boltzmann constant in appropriate units. \ Default is kcal/mol") - parser.add_argument("-ot", "--out_temps", nargs='+', type=np.float64, - help="Reorder trajectories at these temperatures.\n \ + parser.add_argument("-ot", "--out_temps", nargs = '+', type = np.float64, + help = "Reorder trajectories at these temperatures.\n \ Default is all temperatures used in the simulation") - parser.add_argument("-od", "--outdir", default=".", - help="All output will be saved to this directory") + parser.add_argument("-od", "--outdir", default = ".", + help = "All output will be saved to this directory") # parse inputs args = parser.parse_args() @@ -449,16 +438,14 @@ if __name__ == "__main__": nprod = args.nprod enefn = args.enefn - if not enefn is None: - enefn = os.path.abspath(enefn) + if not enefn is None: enefn = os.path.abspath(enefn) get_logw = args.logw kB = args.boltzmann_const out_temps = args.out_temps outdir = os.path.abspath(args.outdir) if not os.path.isdir(outdir): - if me == ROOT: - os.mkdir(outdir) + if me == ROOT: os.mkdir(outdir) # check that all input files are present (only on the ROOT proc) if me == ROOT: @@ -478,8 +465,7 @@ if __name__ == "__main__": for i in range(ntemps): this_intrajfn = intrajfns[i] x = this_intrajfn + ".gz" - if os.path.isfile(this_intrajfn): - continue + if os.path.isfile(this_intrajfn): continue elif os.path.isfile(this_intrajfn + ".gz"): intrajfns[i] = this_intrajfn + ".gz" elif os.path.isfile(this_intrajfn + ".bz2"): @@ -490,41 +476,42 @@ if __name__ == "__main__": # set output filenames outprefix = os.path.join(outdir, traj_prefix.split('/')[-1]) - outtrajfns = ["%s.%3.2f.lammpstrj.gz" % - (outprefix, _get_nearest_temp(temps, t)) + outtrajfns = ["%s.%3.2f.lammpstrj.gz" % \ + (outprefix, _get_nearest_temp(temps, t)) \ for t in out_temps] - byteindfns = [os.path.join(outdir, ".byteind_%d.gz" % k) + byteindfns = [os.path.join(outdir, ".byteind_%d.gz" % k) \ for k in range(ntemps)] frametuplefn = outprefix + '.frametuple.pickle' if get_logw: logwfn = outprefix + ".logw.pickle" + # get a list of all frames at a particular temp visited by each replica # this is fast so run only on ROOT proc. master_frametuple_dict = {} if me == ROOT: - master_frametuple_dict = get_replica_frames(logfn=logfn, - temps=temps, - nswap=nswap, - writefreq=writefreq) + master_frametuple_dict = get_replica_frames(logfn = logfn, + temps = temps, + nswap = nswap, + writefreq = writefreq) # save to a pickle from the ROOT proc with open(frametuplefn, 'wb') as of: pickle.dump(master_frametuple_dict, of) # broadcast to all procs - master_frametuple_dict = comm.bcast(master_frametuple_dict, root=ROOT) + master_frametuple_dict = comm.bcast(master_frametuple_dict, root = ROOT) # define a chunk of replicas to process on each proc CHUNKSIZE_1 = int(ntemps/nproc) if me < nproc - 1: - my_rep_inds = range((me*CHUNKSIZE_1), (me+1)*CHUNKSIZE_1) + my_rep_inds = range( (me*CHUNKSIZE_1), (me+1)*CHUNKSIZE_1 ) else: - my_rep_inds = range((me*CHUNKSIZE_1), ntemps) + my_rep_inds = range( (me*CHUNKSIZE_1), ntemps ) # get byte indices from replica (un-ordered) trajs. in parallel - get_byte_index(rep_inds=my_rep_inds, - byteindfns=byteindfns, - intrajfns=intrajfns) + get_byte_index(rep_inds = my_rep_inds, + byteindfns = byteindfns, + intrajfns = intrajfns) # block until all procs have finished comm.barrier() @@ -533,7 +520,7 @@ if __name__ == "__main__": infobjs = [readwrite(i, "rb") for i in intrajfns] # open all byteindex files - byte_inds = dict((i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns)) + byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) ) # define a chunk of output trajs. to process for each proc. # # of reordered trajs. to write may be less than the total # of replicas @@ -549,38 +536,38 @@ if __name__ == "__main__": else: nproc_active = nproc if me < nproc_active-1: - my_temp_inds = range((me*CHUNKSIZE_2), (me+1)*CHUNKSIZE_1) + my_temp_inds = range( (me*CHUNKSIZE_2), (me+1)*CHUNKSIZE_1 ) else: - my_temp_inds = range((me*CHUNKSIZE_2), n_out_temps) + my_temp_inds = range( (me*CHUNKSIZE_2), n_out_temps) # retire the excess procs # dont' forget to close any open file objects if me >= nproc_active: - for fobj in infobjs: - fobj.close() + for fobj in infobjs: fobj.close() exit() # write reordered trajectories to disk from active procs in parallel - write_reordered_traj(temp_inds=my_temp_inds, - byte_inds=byte_inds, - outtemps=out_temps, temps=temps, - frametuple_dict=master_frametuple_dict, - nprod=nprod, writefreq=writefreq, - outtrajfns=outtrajfns, - infobjs=infobjs) + write_reordered_traj(temp_inds = my_temp_inds, + byte_inds = byte_inds, + outtemps = out_temps, temps = temps, + frametuple_dict = master_frametuple_dict, + nprod = nprod, writefreq = writefreq, + outtrajfns = outtrajfns, + infobjs = infobjs) # calculate canonical log-weights if requested # usually this is very fast so retire all but the ROOT proc - if not get_logw: - exit() - if not me == ROOT: - exit() + if not get_logw: exit() + if not me == ROOT: exit() + + logw = get_canonical_logw(enefn = enefn, temps = temps, + frametuple_dict = master_frametuple_dict, + nprod = nprod, writefreq = writefreq, + kB = kB) - logw = get_canonical_logw(enefn=enefn, temps=temps, - frametuple_dict=master_frametuple_dict, - nprod=nprod, writefreq=writefreq, - kB=kB) # save the logweights to a pickle with open(logwfn, 'wb') as of: pickle.dump(logw, of) + + From d1ce362fca80f5240ad9e36c6bd5d65e0c76fea4 Mon Sep 17 00:00:00 2001 From: Tim Bernhard Date: Tue, 10 Nov 2020 17:15:42 +0100 Subject: [PATCH 140/195] Remove wrong word 'regoin' from false positive list --- doc/utils/sphinx-config/false_positives.txt | 1 - 1 file changed, 1 deletion(-) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 3ef0b904eb..6843118686 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2614,7 +2614,6 @@ Ree refactored refactoring reflectionstyle -regoin Reinders reinit relaxbox From 2f3cbfed1304d9c263ed52698fa2ea263f776a40 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 10 Nov 2020 17:58:26 -0500 Subject: [PATCH 141/195] add CMake code to download and compile libyaml if not found locally --- cmake/Modules/YAML.cmake | 32 ++++++++++++++++++++++++++++ unittest/force-styles/CMakeLists.txt | 4 ++-- 2 files changed, 34 insertions(+), 2 deletions(-) create mode 100644 cmake/Modules/YAML.cmake diff --git a/cmake/Modules/YAML.cmake b/cmake/Modules/YAML.cmake new file mode 100644 index 0000000000..05163675df --- /dev/null +++ b/cmake/Modules/YAML.cmake @@ -0,0 +1,32 @@ +message(STATUS "Downloading and building YAML library") + +include(ExternalProject) +set(YAML_URL "https://pyyaml.org/download/libyaml/yaml-0.2.5.tar.gz" CACHE STRING "URL for libyaml tarball") +mark_as_advanced(YAML_URL) +ExternalProject_Add(libyaml + URL ${YAML_URL} + URL_MD5 bb15429d8fb787e7d3f1c83ae129a999 + SOURCE_DIR "${CMAKE_BINARY_DIR}/yaml-src" + BINARY_DIR "${CMAKE_BINARY_DIR}/yaml-build" + CONFIGURE_COMMAND /configure ${CONFIGURE_REQUEST_PIC} + CXX=${CMAKE_CXX_COMPILER} + CC=${CMAKE_C_COMPILER} + --prefix= --disable-shared + BUILD_BYPRODUCTS /lib/${CMAKE_FIND_LIBRARY_PREFIXES}yaml.a + TEST_COMMAND "") + +ExternalProject_Get_Property(libyaml INSTALL_DIR) +set(YAML_INCLUDE_DIR ${INSTALL_DIR}/include) +set(YAML_LIBRARY_DIR ${INSTALL_DIR}/lib) + +# workaround for CMake 3.10 on ubuntu 18.04 +file(MAKE_DIRECTORY ${YAML_INCLUDE_DIR}) +file(MAKE_DIRECTORY ${YAML_LIBRARY_DIR}) + +set(YAML_LIBRARY_PATH ${INSTALL_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}yaml.a) + +add_library(Yaml::Yaml UNKNOWN IMPORTED) +set_target_properties(Yaml::Yaml PROPERTIES + IMPORTED_LOCATION ${YAML_LIBRARY_PATH} + INTERFACE_INCLUDE_DIRECTORIES ${YAML_INCLUDE_DIR}) +add_dependencies(Yaml::Yaml libyaml) diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 128dc62cff..1d7dc937eb 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -1,8 +1,8 @@ find_package(YAML) if(NOT YAML_FOUND) - message(STATUS "Skipping tests because libyaml is not found") - return() + # download and build a local copy of libyaml + include(YAML) endif() if(CMAKE_VERSION VERSION_LESS 3.12) From 2c6ccf0d0f0da1b63221dc34f34457c3480c8223 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 10 Nov 2020 18:04:00 -0500 Subject: [PATCH 142/195] update docs for download and compilation of yaml sources --- doc/src/Build_development.rst | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index cf3e2fb750..1b076caac0 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -111,8 +111,10 @@ error margin). The status of this automated testing can be viewed on The unit testing facility is integrated into the CMake build process of the LAMMPS source code distribution itself. It can be enabled by setting ``-D ENABLE_TESTING=on`` during the CMake configuration step. -It requires the `PyYAML `_ library and development -headers to compile and will download and compile a recent version of the +It requires the `YAML `_ library and development +headers (if not found locally a recent version will be downloaded +and compiled transparently) to compile and will download and compile +a specific recent version of the `Googletest `_ C++ test framework for implementing the tests. From 552dc7fba90af230c811abaedd96f180e95a2f02 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 10 Nov 2020 18:05:06 -0500 Subject: [PATCH 143/195] whitespace --- cmake/Modules/YAML.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/YAML.cmake b/cmake/Modules/YAML.cmake index 05163675df..a080b566be 100644 --- a/cmake/Modules/YAML.cmake +++ b/cmake/Modules/YAML.cmake @@ -5,7 +5,7 @@ set(YAML_URL "https://pyyaml.org/download/libyaml/yaml-0.2.5.tar.gz" CACHE STRIN mark_as_advanced(YAML_URL) ExternalProject_Add(libyaml URL ${YAML_URL} - URL_MD5 bb15429d8fb787e7d3f1c83ae129a999 + URL_MD5 bb15429d8fb787e7d3f1c83ae129a999 SOURCE_DIR "${CMAKE_BINARY_DIR}/yaml-src" BINARY_DIR "${CMAKE_BINARY_DIR}/yaml-build" CONFIGURE_COMMAND /configure ${CONFIGURE_REQUEST_PIC} From 355ddce28672d7ed57efcdbf5610903c3aed145a Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Wed, 11 Nov 2020 05:36:48 -0600 Subject: [PATCH 144/195] Update the vflag_atom based on the intended use in LAMMPS --- src/KIM/pair_kim.cpp | 42 +++++++++++++++++------------------------- 1 file changed, 17 insertions(+), 25 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 333eca99ab..faeda2b69e 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -636,9 +636,9 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) int const last = first + n; if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - ((vflag_atom == 0) || - KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported))) { + (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported) || + (vflag_atom == 0))) { const double *const fp = &(atom->f[0][0]); for (int i = first; i < last; i++) { buf[m++] = fp[3*i+0]; @@ -648,22 +648,14 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) return m; } // ---------------------------------------------------------------------- - // for virial computation setup, see pair::ev_setup - // - // vflag = 4 = per-atom virial only - // vflag = 5 or 6 = both global and per-atom virial - // vflag = 12 = both per-atom virial and per-atom centroid virial - // vflag = 13 or 15 = global, per-atom virial and per-atom centroid virial - // - // vflag_atom = vflag & 4; - // - // per-atom virial -> vflag_atom == 4 + // see Pair::ev_setup & Integrate::ev_set() + // for values of eflag (0-3) and vflag (0-14) // ------------------------------------------------------------------------- if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom == 4) && + KIM_SUPPORT_STATUS_notSupported) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported)) { + KIM_SUPPORT_STATUS_notSupported) && + (vflag_atom != 0)) { const double *const fp = &(atom->f[0][0]); const double *const va = &(vatom[0][0]); for (int i = first; i < last; i++) { @@ -682,9 +674,9 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) } if (KIM_SupportStatus_Equal(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom == 4) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported)) { + KIM_SUPPORT_STATUS_notSupported) && + (vflag_atom != 0)) { const double *const va = &(vatom[0][0]); for (int i = first; i < last; i++) { buf[m++] = va[6*i+0]; @@ -706,9 +698,9 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) int m = 0; if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - ((vflag_atom == 0) || - KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported))) { + (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported) || + (vflag_atom == 0))) { double *const fp = &(atom->f[0][0]); for (int i = 0; i < n; i++) { const int j = list[i]; @@ -720,9 +712,9 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) } if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom == 4) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported)) { + KIM_SUPPORT_STATUS_notSupported) && + (vflag_atom != 0)) { double *const fp = &(atom->f[0][0]); double *const va = &(vatom[0][0]); for (int i = 0; i < n; i++) { @@ -742,9 +734,9 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) } if (KIM_SupportStatus_Equal(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom == 4) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported)) { + KIM_SUPPORT_STATUS_notSupported) && + (vflag_atom != 0)) { double *const va=&(vatom[0][0]); for (int i = 0; i < n; i++) { const int j = list[i]; From d09eb491f8e045b662f1c4c574e391cdeba68638 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Wed, 11 Nov 2020 13:00:10 -0500 Subject: [PATCH 145/195] molecule: add iatom < 0 check --- src/molecule.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index afa5296414..104ad3dccf 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -684,7 +684,7 @@ void Molecule::coords(char *line) if (values.count() != 4) error->one(FLERR,"Invalid Coords section in molecule file"); int iatom = values.next_int() - 1; - if (iatom >= natoms) error->one(FLERR,"Invalid Coords section in molecule file"); + if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Coords section in molecule file"); x[iatom][0] = values.next_double(); x[iatom][1] = values.next_double(); x[iatom][2] = values.next_double(); @@ -720,7 +720,7 @@ void Molecule::types(char *line) if (values.count() != 2) error->one(FLERR,"Invalid Types section in molecule file"); int iatom = values.next_int() - 1; - if (iatom >= natoms) error->one(FLERR,"Invalid Types section in molecule file"); + if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Types section in molecule file"); type[iatom] = values.next_int(); type[iatom] += toffset; } @@ -751,7 +751,7 @@ void Molecule::molecules(char *line) if (values.count() != 2) error->one(FLERR,"Invalid Molecules section in molecule file"); int iatom = values.next_int() - 1; - if (iatom >= natoms) error->one(FLERR,"Invalid Molecules section in molecule file"); + if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Molecules section in molecule file"); molecule[iatom] = values.next_int(); // molecule[iatom] += moffset; // placeholder for possible molecule offset } @@ -812,7 +812,7 @@ void Molecule::charges(char *line) if ((int)values.count() != 2) error->one(FLERR,"Invalid Charges section in molecule file"); int iatom = values.next_int() - 1; - if (iatom >= natoms) error->one(FLERR,"Invalid Charges section in molecule file"); + if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Charges section in molecule file"); q[iatom] = values.next_double(); } } catch (TokenizerException &e) { @@ -836,7 +836,7 @@ void Molecule::diameters(char *line) if (values.count() != 2) error->one(FLERR,"Invalid Diameters section in molecule file"); int iatom = values.next_int() - 1; - if (iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file"); + if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file"); radius[iatom] = values.next_double(); radius[iatom] *= sizescale; radius[iatom] *= 0.5; @@ -866,7 +866,7 @@ void Molecule::masses(char *line) if (values.count() != 2) error->one(FLERR,"Invalid Masses section in molecule file"); int iatom = values.next_int() - 1; - if (iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file"); + if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Masses section in molecule file"); rmass[iatom] = values.next_double(); rmass[iatom] *= sizescale*sizescale*sizescale; } From f24320d26a5e0085b1bd4dabc61d66f221299cd8 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 11 Nov 2020 22:09:03 -0500 Subject: [PATCH 146/195] Introduce enums for energy and virial flags --- src/integrate.cpp | 8 ++++---- src/pair.cpp | 14 +++++++------- src/pair.h | 14 ++++++++++++++ 3 files changed, 25 insertions(+), 11 deletions(-) diff --git a/src/integrate.cpp b/src/integrate.cpp index 7d4bf36929..cf84797fde 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -125,7 +125,7 @@ void Integrate::ev_setup() vflag = 8 = per-atom centroid virial only vflag = 9 or 10 = both global and per-atom centroid virial vflag = 12 = both per-atom virial and per-atom centroid virial - vflag = 13 or 15 = global, per-atom virial and per-atom centroid virial + vflag = 13 or 14 = global, per-atom virial and per-atom centroid virial ------------------------------------------------------------------------- */ void Integrate::ev_set(bigint ntimestep) @@ -142,7 +142,7 @@ void Integrate::ev_set(bigint ntimestep) int eflag_atom = 0; for (i = 0; i < nelist_atom; i++) if (elist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) eflag_atom = 2; + if (flag) eflag_atom = ENERGY_PER_ATOM; if (eflag_global) update->eflag_global = ntimestep; if (eflag_atom) update->eflag_atom = ntimestep; @@ -158,13 +158,13 @@ void Integrate::ev_set(bigint ntimestep) int vflag_atom = 0; for (i = 0; i < nvlist_atom; i++) if (vlist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) vflag_atom = 4; + if (flag) vflag_atom = VIRIAL_PER_ATOM; flag = 0; int cvflag_atom = 0; for (i = 0; i < ncvlist_atom; i++) if (cvlist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) cvflag_atom = 8; + if (flag) cvflag_atom = VIRIAL_PER_ATOM_CENTROID; if (vflag_global) update->vflag_global = ntimestep; if (vflag_atom || cvflag_atom) update->vflag_atom = ntimestep; diff --git a/src/pair.cpp b/src/pair.cpp index 1ff2322b48..2e2e942a93 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -786,14 +786,14 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) evflag = 1; eflag_either = eflag; - eflag_global = eflag % 2; - eflag_atom = eflag / 2; + eflag_global = eflag & ENERGY_GLOBAL; + eflag_atom = eflag & ENERGY_PER_ATOM; - vflag_global = vflag % 4; - vflag_atom = vflag & 4; + vflag_global = vflag & (VIRIAL_GLOBAL_PW_SUM | VIRIAL_GLOBAL_PW_FDOTR_W_GHOSTS); + vflag_atom = vflag & VIRIAL_PER_ATOM; cvflag_atom = 0; - if (vflag & 8) { + if (vflag & VIRIAL_PER_ATOM_CENTROID) { if (centroidstressflag & 2) { cvflag_atom = 1; } else { @@ -869,11 +869,11 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) } } - // if vflag_global = 2 and pair::compute() calls virial_fdotr_compute() + // if vflag_global = VIRIAL_GLOBAL_PW_FDOTR_W_GHOSTS and pair::compute() calls virial_fdotr_compute() // compute global virial via (F dot r) instead of via pairwise summation // unset other flags as appropriate - if (vflag_global == 2 && no_virial_fdotr_compute == 0) { + if (vflag_global == VIRIAL_GLOBAL_PW_FDOTR_W_GHOSTS && no_virial_fdotr_compute == 0) { vflag_fdotr = 1; vflag_global = 0; if (vflag_atom == 0 && cvflag_atom == 0) vflag_either = 0; diff --git a/src/pair.h b/src/pair.h index ace233539f..7cbe7af541 100644 --- a/src/pair.h +++ b/src/pair.h @@ -18,6 +18,20 @@ namespace LAMMPS_NS { +enum { + ENERGY_NO_COMPUTATION = 0x00, + ENERGY_GLOBAL = 0x01, + ENERGY_PER_ATOM = 0x02 +}; + +enum { + VIRIAL_NO_COMPUTATION = 0x00, + VIRIAL_GLOBAL_PW_SUM = 0x01, + VIRIAL_GLOBAL_PW_FDOTR_W_GHOSTS = 0x02, + VIRIAL_PER_ATOM = 0x04, + VIRIAL_PER_ATOM_CENTROID = 0x08 +}; + class Pair : protected Pointers { friend class AngleSDK; friend class AngleSDKOMP; From 39bc47a4da261b5d7a5db1057cf806d1aae62664 Mon Sep 17 00:00:00 2001 From: Tim Bernhard Date: Thu, 12 Nov 2020 13:35:04 +0100 Subject: [PATCH 147/195] Fix inconsistent formatting in Error & Warning doc --- doc/src/Errors_warnings.rst | 1 - 1 file changed, 1 deletion(-) diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index 306c9b7b31..4f29fad9dd 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -119,7 +119,6 @@ Doc page with :doc:`ERROR messages ` :doc:`pair style zero ` with a suitable cutoff or use :doc:`comm_modify cutoff `. *Communication cutoff is shorter than a bond length based estimate. This may lead to errors.* - Since LAMMPS stores topology data with individual atoms, all atoms comprising a bond, angle, dihedral or improper must be present on any sub-domain that "owns" the atom with the information, either as a From 3991f704e1990b827d0bfa69ef5fc425430799e0 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 12 Nov 2020 10:42:09 -0500 Subject: [PATCH 148/195] Fix whitespace errors --- doc/src/pair_spin_exchange.rst | 78 ++++++++++----------- src/SPIN/compute_spin.cpp | 6 +- src/SPIN/pair_spin_dipole_cut.cpp | 8 +-- src/SPIN/pair_spin_dipole_long.cpp | 2 +- src/SPIN/pair_spin_dmi.cpp | 4 +- src/SPIN/pair_spin_exchange.cpp | 34 ++++----- src/SPIN/pair_spin_exchange_biquadratic.cpp | 40 +++++------ src/SPIN/pair_spin_exchange_biquadratic.h | 2 +- src/SPIN/pair_spin_magelec.cpp | 4 +- 9 files changed, 89 insertions(+), 89 deletions(-) diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 72c416ac72..9e6e534280 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -40,53 +40,53 @@ pairs of magnetic spins: H_{ex} = -\sum_{i,j}^N J_{ij} (r_{ij}) \,\vec{s}_i \cdot \vec{s}_j where :math:`\vec{s}_i` and :math:`\vec{s}_j` are two unit vectors representing -the magnetic spins of two particles (usually atoms), and -:math:`r_{ij} = \vert \vec{r}_i - \vec{r}_j \vert` is the inter-atomic distance -between those two particles. The summation is over pairs of nearest neighbors. -:math:`J(r_{ij})` is a function defining the intensity and the sign of the -exchange interaction for different neighboring shells. +the magnetic spins of two particles (usually atoms), and +:math:`r_{ij} = \vert \vec{r}_i - \vec{r}_j \vert` is the inter-atomic distance +between those two particles. The summation is over pairs of nearest neighbors. +:math:`J(r_{ij})` is a function defining the intensity and the sign of the +exchange interaction for different neighboring shells. -Style *spin/exchange/biquadratic* computes a biquadratic exchange interaction +Style *spin/exchange/biquadratic* computes a biquadratic exchange interaction between pairs of magnetic spins: .. math:: - + H_{bi} = -\sum_{i, j}^{N} {J}_{ij} \left(r_{ij} \right)\, - \vec{s}_{i}\cdot \vec{s}_{j} + \vec{s}_{i}\cdot \vec{s}_{j} -\sum_{i, j}^{N} {K}_{ij} \left(r_{ij} \right)\, - \left(\vec{s}_{i}\cdot + \left(\vec{s}_{i}\cdot \vec{s}_{j}\right)^2 -where :math:`\vec{s}_i`, :math:`\vec{s}_j`, :math:`r_{ij}` and -:math:`J(r_{ij})` have the same definitions as above, and :math:`K(r_{ij})` is +where :math:`\vec{s}_i`, :math:`\vec{s}_j`, :math:`r_{ij}` and +:math:`J(r_{ij})` have the same definitions as above, and :math:`K(r_{ij})` is a second function, defining the intensity and the sign of the biquadratic term. -The interatomic dependence of :math:`J(r_{ij})` and :math:`K(r_{ij})` in both +The interatomic dependence of :math:`J(r_{ij})` and :math:`K(r_{ij})` in both interactions above is defined by the following function: .. math:: - {f}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d} \right)^2 - \left( 1 - b \left( \frac{r_{ij}}{d} \right)^2 \right) + {f}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d} \right)^2 + \left( 1 - b \left( \frac{r_{ij}}{d} \right)^2 \right) e^{-\left( \frac{r_{ij}}{d} \right)^2 }\Theta (R_c - r_{ij}) -where :math:`a`, :math:`b` and :math:`d` are the three constant coefficients -defined in the associated "pair_coeff" command, and :math:`R_c` is the radius +where :math:`a`, :math:`b` and :math:`d` are the three constant coefficients +defined in the associated "pair_coeff" command, and :math:`R_c` is the radius cutoff associated to the pair interaction (see below for more explanations). -The coefficients :math:`a`, :math:`b`, and :math:`d` need to be fitted so that -the function above matches with the value of the exchange interaction for the +The coefficients :math:`a`, :math:`b`, and :math:`d` need to be fitted so that +the function above matches with the value of the exchange interaction for the :math:`N` neighbor shells taken into account. -Examples and more explanations about this function and its parameterization +Examples and more explanations about this function and its parameterization are reported in :ref:`(Tranchida) `. -When a *spin/exchange/biquadratic* pair style is defined, six coefficients -(three for :math:`J(r_{ij})`, and three for :math:`K(r_{ij})`) have to be +When a *spin/exchange/biquadratic* pair style is defined, six coefficients +(three for :math:`J(r_{ij})`, and three for :math:`K(r_{ij})`) have to be fitted. From this exchange interaction, each spin :math:`i` will be submitted -to a magnetic torque :math:`\vec{\omega}_{i}`, and its associated atom can be -submitted to a force :math:`\vec{F}_{i}` for spin-lattice calculations (see +to a magnetic torque :math:`\vec{\omega}_{i}`, and its associated atom can be +submitted to a force :math:`\vec{F}_{i}` for spin-lattice calculations (see :doc:`fix nve/spin `), such as: .. math:: @@ -94,22 +94,22 @@ submitted to a force :math:`\vec{F}_{i}` for spin-lattice calculations (see \vec{\omega}_{i} = \frac{1}{\hbar} \sum_{j}^{Neighb} {J} \left(r_{ij} \right)\,\vec{s}_{j} ~~{\rm and}~~ - \vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{ + \vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{ \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij} with :math:`\hbar` the Planck constant (in metal units), and :math:`\vec{e}_{ij} = \frac{\vec{r}_i - \vec{r}_j}{\vert \vec{r}_i-\vec{r}_j \vert}` the unit vector between sites :math:`i` and :math:`j`. -Equivalent forces and magnetic torques are generated for the biquadratic term +Equivalent forces and magnetic torques are generated for the biquadratic term when a *spin/exchange/biquadratic* pair style is defined. More details about the derivation of these torques/forces are reported in :ref:`(Tranchida) `. -For the *spin/exchange* and *spin/exchange/biquadratic* pair styles, the -following coefficients must be defined for each pair of atoms types via the -:doc:`pair_coeff ` command as in the examples above, or in the data -file or restart files read by the :doc:`read_data ` or +For the *spin/exchange* and *spin/exchange/biquadratic* pair styles, the +following coefficients must be defined for each pair of atoms types via the +:doc:`pair_coeff ` command as in the examples above, or in the data +file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, and set in the following order: * :math:`R_c` (distance units) @@ -129,10 +129,10 @@ for the *spin/exchange* pair style, and: for the *spin/exchange/biquadratic* pair style. -Note that :math:`R_c` is the radius cutoff of the considered exchange -interaction, and :math:`a`, :math:`b` and :math:`d` are the three coefficients -performing the parameterization of the function :math:`J(r_{ij})` defined -above (in the *biquadratic* style, :math:`a_j`, :math:`b_j`, :math:`d_j` and +Note that :math:`R_c` is the radius cutoff of the considered exchange +interaction, and :math:`a`, :math:`b` and :math:`d` are the three coefficients +performing the parameterization of the function :math:`J(r_{ij})` defined +above (in the *biquadratic* style, :math:`a_j`, :math:`b_j`, :math:`d_j` and :math:`a_k`, :math:`b_k`, :math:`d_k` are the coefficients of :math:`J(r_{ij})` and :math:`K(r_{ij})` respectively). @@ -147,7 +147,7 @@ None of those coefficients is optional. If not specified, the For spin-lattice simulation, it can be useful to offset the mechanical forces and energies generated by the exchange interaction. -The *offset* keyword allows to apply this offset. +The *offset* keyword allows to apply this offset. By setting *offset* to *yes*, the energy definitions above are replaced by: @@ -155,14 +155,14 @@ replaced by: H_{ex} = -\sum_{i,j}^N J_{ij} (r_{ij}) \,[ \vec{s}_i \cdot \vec{s}_j-1 ] -for the *spin/exchange* pair style, and: +for the *spin/exchange* pair style, and: .. math:: - + H_{bi} = -\sum_{i, j}^{N} {J}_{ij} \left(r_{ij} \right)\, [ \vec{s}_{i}\cdot \vec{s}_{j} -1 ] -\sum_{i, j}^{N} {K}_{ij} \left(r_{ij} \right)\, - [ \left(\vec{s}_{i}\cdot + [ \left(\vec{s}_{i}\cdot \vec{s}_{j}\right)^2 -1] for the *spin/exchange/biquadratic* pair style. @@ -173,7 +173,7 @@ precession vectors (and thus does no impact the purely magnetic properties). This ensures that when all spins are aligned, the magnetic energy and the associated mechanical forces (and thus the pressure -generated by the magnetic potential) are null. +generated by the magnetic potential) are null. .. note:: This offset term can be very important when calculations such as @@ -194,7 +194,7 @@ Restrictions All the *pair/spin* styles are part of the SPIN package. These styles are only enabled if LAMMPS was built with this package, and if the -atom_style "spin" was declared. +atom_style "spin" was declared. See the :doc:`Build package ` doc page for more info. Related commands diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 3e4970a62b..8e44ea7b84 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -178,7 +178,7 @@ void ComputeSpin::compute_vector() for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (atom->sp_flag) { - + // compute first moment mag[0] += sp[i][0]; @@ -223,9 +223,9 @@ void ComputeSpin::compute_vector() magtot[1] *= scale; magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); - + // compute spin temperature - + spintemperature = hbar*tempnumtot; spintemperature /= (2.0*kb*tempdenomtot); diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index b4355fd640..7ba81d93f8 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -234,14 +234,14 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) local_cut2 = cut_spin_long[itype][jtype]*cut_spin_long[itype][jtype]; // compute dipolar interaction - + if (rsq < local_cut2) { r2inv = 1.0/rsq; r3inv = r2inv*rinv; compute_dipolar(i,j,eij,fmi,spi,spj,r3inv); - - if (lattice_flag) + + if (lattice_flag) compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv); if (eflag) { @@ -269,7 +269,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) } } } - + if (vflag_fdotr) virial_fdotr_compute(); } diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 836b889513..3b4c861e0c 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -310,7 +310,7 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) } } } - + if (vflag_fdotr) virial_fdotr_compute(); } diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 69a9873303..e6ed5e4609 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -244,7 +244,7 @@ void PairSpinDmi::compute(int eflag, int vflag) if (rsq <= local_cut2) { compute_dmi(i,j,eij,fmi,spj); - + if (lattice_flag) compute_dmi_mech(i,j,rsq,eij,fi,spi,spj); @@ -253,7 +253,7 @@ void PairSpinDmi::compute(int eflag, int vflag) evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; - + f[i][0] += fi[0]; f[i][1] += fi[1]; f[i][2] += fi[2]; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index bccde3f66b..b7dd6ffc17 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -37,8 +37,8 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : - PairSpin(lmp) +PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : + PairSpin(lmp) { e_offset = 0; } @@ -66,7 +66,7 @@ PairSpinExchange::~PairSpinExchange() void PairSpinExchange::settings(int narg, char **arg) { PairSpin::settings(narg,arg); - + if (narg != 1) error->all(FLERR,"Illegal pair_style command"); cut_spin_exchange_global = utils::numeric(FLERR,arg[0],false,lmp); @@ -112,17 +112,17 @@ void PairSpinExchange::coeff(int narg, char **arg) // read energy offset flag if specified - while (iarg < narg) { - if (strcmp(arg[7],"offset") == 0) { + while (iarg < narg) { + if (strcmp(arg[7],"offset") == 0) { if (strcmp(arg[8],"yes") == 0) { e_offset = 1; } else if (strcmp(arg[8],"no") == 0) { e_offset = 0; } else error->all(FLERR,"Incorrect args for pair coefficients"); - iarg += 2; + iarg += 2; } else error->all(FLERR,"Incorrect args for pair coefficients"); } - + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { @@ -252,10 +252,10 @@ void PairSpinExchange::compute(int eflag, int vflag) if (rsq <= local_cut2) { compute_exchange(i,j,rsq,fmi,spj); - + if (lattice_flag) compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); - + if (eflag) { evdwl -= compute_energy(i,j,rsq,spi,spj); emag[i] += evdwl; @@ -388,7 +388,7 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], compute the mechanical force due to the exchange interaction between atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, +void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double eij[3], double fi[3], double spi[3], double spj[3]) { int *type = atom->type; @@ -407,11 +407,11 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); Jex_mech *= 8.0*Jex*rr*exp(-ra); - + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - + // apply or not energy and force offset - + fx = fy = fz = 0.0; if (e_offset == 1) { // set offset fx = Jex_mech*(sdots-1.0)*eij[0]; @@ -446,17 +446,17 @@ double PairSpinExchange::compute_energy(int i, int j, double rsq, double spi[3], Jex = 4.0*Jex*ra; Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); - - sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); // apply or not energy and force offset - + if (e_offset == 1) { // set offset energy = 0.5*Jex*(sdots-1.0); } else if (e_offset == 0) { // no offset ("normal" calculation) energy = 0.5*Jex*sdots; } else error->all(FLERR,"Illegal option in pair exchange/biquadratic command"); - + return energy; } diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 36f3dbcf5e..59b959f4cc 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -37,8 +37,8 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairSpinExchangeBiquadratic::PairSpinExchangeBiquadratic(LAMMPS *lmp) : - PairSpin(lmp) +PairSpinExchangeBiquadratic::PairSpinExchangeBiquadratic(LAMMPS *lmp) : + PairSpin(lmp) { e_offset = 0; } @@ -119,14 +119,14 @@ void PairSpinExchangeBiquadratic::coeff(int narg, char **arg) // read energy offset flag if specified - while (iarg < narg) { - if (strcmp(arg[10],"offset") == 0) { + while (iarg < narg) { + if (strcmp(arg[10],"offset") == 0) { if (strcmp(arg[11],"yes") == 0) { e_offset = 1; } else if (strcmp(arg[11],"no") == 0) { e_offset = 0; } else error->all(FLERR,"Incorrect args for pair coefficients"); - iarg += 2; + iarg += 2; } else error->all(FLERR,"Incorrect args for pair coefficients"); } @@ -267,10 +267,10 @@ void PairSpinExchangeBiquadratic::compute(int eflag, int vflag) if (rsq <= local_cut2) { compute_exchange(i,j,rsq,fmi,spi,spj); - + if (lattice_flag) compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); - + if (eflag) { evdwl -= compute_energy(i,j,rsq,spi,spj); emag[i] += evdwl; @@ -384,7 +384,7 @@ void PairSpinExchangeBiquadratic::compute_single_pair(int ii, double fmi[3]) compute exchange interaction between spins i and j ------------------------------------------------------------------------- */ -void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq, +void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; @@ -395,7 +395,7 @@ void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq, r2j = rsq/J3[itype][jtype]/J3[itype][jtype]; r2k = rsq/J3[itype][jtype]/J3[itype][jtype]; - + Jex = 4.0*J1_mag[itype][jtype]*r2j; Jex *= (1.0-J2[itype][jtype]*r2j); Jex *= exp(-r2j); @@ -403,7 +403,7 @@ void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq, Kex = 4.0*K1_mag[itype][jtype]*r2k; Kex *= (1.0-K2[itype][jtype]*r2k); Kex *= exp(-r2k); - + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); fmi[0] += (Jex*spj[0] + 2.0*Kex*spj[0]*sdots); @@ -415,7 +415,7 @@ void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq, compute the mechanical force due to the exchange interaction between atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, +void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, double rsq, double eij[3], double fi[3], double spi[3], double spj[3]) { int *type = atom->type; @@ -430,22 +430,22 @@ void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]); Kex = K1_mech[itype][jtype]; iK3 = 1.0/(K3[itype][jtype]*K3[itype][jtype]); - + rja = rsq*iJ3; rjr = sqrt(rsq)*iJ3; rka = rsq*iK3; rkr = sqrt(rsq)*iK3; - + Jex_mech = 1.0-rja-J2[itype][jtype]*rja*(2.0-rja); Jex_mech *= 8.0*Jex*rjr*exp(-rja); - + Kex_mech = 1.0-rka-K2[itype][jtype]*rka*(2.0-rka); Kex_mech *= 8.0*Kex*rkr*exp(-rka); sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); // apply or not energy and force offset - + fx = fy = fz = 0.0; if (e_offset == 1) { // set offset fx = (Jex_mech*(sdots-1.0) + Kex_mech*(sdots*sdots-1.0))*eij[0]; @@ -469,7 +469,7 @@ void PairSpinExchangeBiquadratic::compute_exchange_mech(int i, int j, compute energy of spin pair i and j ------------------------------------------------------------------------- */ -double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, +double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, double spi[3], double spj[3]) { int *type = atom->type; @@ -487,7 +487,7 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, rk = ra/K3[itype][jtype]; r2k = rsq/K3[itype][jtype]/K3[itype][jtype]; ir3k = 1.0/(rk*rk*rk); - + Jex = 4.0*J1_mech[itype][jtype]*r2j; Jex *= (1.0-J2[itype][jtype]*r2j); Jex *= exp(-r2j); @@ -496,16 +496,16 @@ double PairSpinExchangeBiquadratic::compute_energy(int i, int j, double rsq, Kex *= (1.0-K2[itype][jtype]*r2k); Kex *= exp(-r2k); - sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + sdots = (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); // apply or not energy and force offset - + if (e_offset == 1) { // set offset energy = 0.5*(Jex*(sdots-1.0) + Kex*(sdots*sdots-1.0)); } else if (e_offset == 0) { // no offset ("normal" calculation) energy = 0.5*(Jex*sdots + Kex*sdots*sdots); } else error->all(FLERR,"Illegal option in pair exchange/biquadratic command"); - + return energy; } diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h index 1074b50f7b..9619416f2e 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.h +++ b/src/SPIN/pair_spin_exchange_biquadratic.h @@ -48,7 +48,7 @@ class PairSpinExchangeBiquadratic : public PairSpin { double cut_spin_exchange_global; // global exchange cutoff distance protected: - + int e_offset; // apply energy offset double **J1_mag; // H exchange coeffs in eV double **J1_mech; // mech exchange coeffs in diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 72a52c1340..33ad364aaa 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -237,7 +237,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) if (rsq <= local_cut2) { compute_magelec(i,j,eij,fmi,spj); - + if (lattice_flag) compute_magelec_mech(i,j,fi,spi,spj); @@ -246,7 +246,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; - + f[i][0] += fi[0]; f[i][1] += fi[1]; f[i][2] += fi[2]; From e7ccbd0ce61fa6bfea47333fc17361b1c753bab3 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 12 Nov 2020 10:44:04 -0500 Subject: [PATCH 149/195] Replace NULL with nullptr --- src/SPIN/pair_spin_exchange_biquadratic.cpp | 30 ++++++++++----------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 59b959f4cc..7cdd8d0c19 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -180,7 +180,7 @@ void *PairSpinExchangeBiquadratic::extract(const char *str, int &dim) { dim = 0; if (strcmp(str,"cut") == 0) return (void *) &cut_spin_exchange_global; - return NULL; + return nullptr; } /* ---------------------------------------------------------------------- */ @@ -576,19 +576,19 @@ void PairSpinExchangeBiquadratic::read_restart(FILE *fp) int me = comm->me; for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { - if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - utils::sfread(FLERR,&J1_mag[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&J1_mech[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&J2[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&J3[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&K1_mag[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&K1_mech[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&K2[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&K3[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&cut_spin_exchange[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&J1_mag[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&J1_mech[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&J2[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&J3[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&K1_mag[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&K1_mech[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&K2[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&K3[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_spin_exchange[i][j],sizeof(double),1,fp,nullptr,error); } MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&J1_mech[i][j],1,MPI_DOUBLE,0,world); @@ -624,10 +624,10 @@ void PairSpinExchangeBiquadratic::write_restart_settings(FILE *fp) void PairSpinExchangeBiquadratic::read_restart_settings(FILE *fp) { if (comm->me == 0) { - utils::sfread(FLERR,&cut_spin_exchange_global,sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&e_offset,sizeof(int),1,fp,NULL,error); - utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); - utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&cut_spin_exchange_global,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&e_offset,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); } MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&e_offset,1,MPI_INT,0,world); From c407d547cd702f63a1b8d0d59a0231bebb13b82e Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 12 Nov 2020 10:54:20 -0500 Subject: [PATCH 150/195] Whitespace --- src/SPIN/pair_spin_exchange_biquadratic.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 7cdd8d0c19..f2baf1333b 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -156,8 +156,7 @@ void PairSpinExchangeBiquadratic::coeff(int narg, char **arg) double PairSpinExchangeBiquadratic::init_one(int i, int j) { - - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); J1_mag[j][i] = J1_mag[i][j]; J1_mech[j][i] = J1_mech[i][j]; From aadc66877120af9fac50d6e647bbae3dd72e9525 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 12 Nov 2020 10:58:59 -0500 Subject: [PATCH 151/195] Fix pair_spin_exchange doc page title --- doc/src/pair_spin_exchange.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 9e6e534280..630ec6608e 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -5,7 +5,7 @@ pair_style spin/exchange command ================================ pair_style spin/exchange/biquadratic command -================================ +============================================ Syntax """""" @@ -25,6 +25,7 @@ Examples pair_style spin/exchange 4.0 pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 offset yes + pair_style spin/exchange/biquadratic 4.0 pair_coeff * * biquadratic 4.0 0.05 0.03 1.48 0.05 0.03 1.48 offset no pair_coeff 1 2 biquadratic 6.0 -0.01 0.0 1.9 0.0 0.1 19 From 497f0dd59358093e11e157e960a6d238ae02df37 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 12 Nov 2020 09:43:38 -0700 Subject: [PATCH 152/195] Removing binder and m2,m4 declarations from compute/spin --- src/SPIN/compute_spin.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 3e4970a62b..c92f24f1ae 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -148,12 +148,10 @@ void ComputeSpin::compute_vector() int i; int countsp, countsptot; double mag[4], magtot[4]; - double m2, m2tot; - double m4, m4tot; double magenergy, magenergytot; double tempnum, tempnumtot; double tempdenom, tempdenomtot; - double spintemperature,binder; + double spintemperature; invoked_vector = update->ntimestep; From 00557e00a43ea655f0cec37ce935a5785f17dbd1 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 13 Nov 2020 12:08:09 -0500 Subject: [PATCH 153/195] Add AtomState struct and ASSERT helpers --- unittest/formats/test_atom_styles.cpp | 549 ++++++++++++++++---------- 1 file changed, 347 insertions(+), 202 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 7de1602ab8..fed52f8745 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -130,217 +130,361 @@ protected: } }; +// default class Atom state +struct AtomState { + std::string atom_style = "atomic"; + bigint natoms = 0; + int nlocal = 0; + int nghost = 0; + int nmax = 1; + int tag_enable = 1; + int molecular = Atom::ATOMIC; + bigint nellipsoids = 0; + bigint nlines = 0; + bigint ntris = 0; + bigint nbodies = 0; + bigint nbonds = 0; + bigint nangles = 0; + bigint ndihedrals = 0; + bigint nimpropers = 0; + int ntypes = 0; + int nbondtypes = 0; + int nangletypes = 0; + int ndihedraltypes = 0; + int nimpropertypes = 0; + int bond_per_atom = 0; + int angle_per_atom = 0; + int dihedral_per_atom = 0; + int improper_per_atom = 0; + int extra_bond_per_atom = 0; + int extra_angle_per_atom = 0; + int extra_dihedral_per_atom = 0; + int extra_improper_per_atom = 0; + + int sphere_flag = 0; + int ellipsoid_flag = 0; + int line_flag = 0; + int tri_flag = 0; + int body_flag = 0; + int peri_flag = 0; + int electron_flag = 0; + int wavepacket_flag = 0; + int sph_flag = 0; + int molecule_flag = 0; + int molindex_flag = 0; + int molatom_flag = 0; + int q_flag = 0; + int mu_flag = 0; + int rmass_flag = 0; + int radius_flag = 0; + int omega_flag = 0; + int torque_flag = 0; + int angmom_flag = 0; + int vfrac_flag = 0; + int spin_flag = 0; + int eradius_flag = 0; + int ervel_flag = 0; + int erforce_flag = 0; + int cs_flag = 0; + int csforce_flag = 0; + int vforce_flag = 0; + int ervelforce_flag = 0; + int etag_flag = 0; + int rho_flag = 0; + int esph_flag = 0; + int cv_flag = 0; + int vest_flag = 0; + int dpd_flag = 0; + int edpd_flag = 0; + int tdpd_flag = 0; + int mesont_flag = 0; + int sp_flag = 0; + int x0_flag = 0; + int smd_flag = 0; + int damage_flag = 0; + int contact_radius_flag = 0; + int smd_data_9_flag = 0; + int smd_stress_flag = 0; + int eff_plastic_strain_flag = 0; + int eff_plastic_strain_rate_flag = 0; + double pdscale = 1.0; + + + int maxspecial = 1; + + int nmolecule = 0; + + int nivector = 0; + int ndvector = 0; + + int nextra_grow = 0; + int nextra_restart = 0; + int nextra_border = 0; + int nextra_grow_max = 0; + int nextra_restart_max = 0; + int nextra_border_max = 0; + int nextra_store = 0; + + int map_style = Atom::MAP_NONE; + int map_user = 0; + tagint map_tag_max = -1; + + // properties X that aren't controlled by an equivalent X_flag + bool has_type = true; + bool has_mask = true; + bool has_image = true; + bool has_x = true; + bool has_v = true; + bool has_f = true; + + bool has_bonds = false; + bool has_angles = false; + bool has_dihedral = false; + bool has_improper = false; + + bool has_iname = false; + bool has_dname = false; + bool has_mass = false; + bool has_mass_setflag = false; +}; + +template +void ASSERT_ARRAY_ALLOCATED(const T * ptr, bool enabled) { + if (enabled) { + ASSERT_NE(ptr, nullptr); + } else { + ASSERT_EQ(ptr, nullptr); + } +} + +void ASSERT_ATOM_STATE_EQ(Atom* atom, const AtomState& expected) { + ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style)); + + ASSERT_NE(atom->avec, nullptr); + ASSERT_EQ(atom->natoms, expected.natoms); + ASSERT_EQ(atom->nlocal, expected.nlocal); + ASSERT_EQ(atom->nghost, expected.nghost); + ASSERT_EQ(atom->nmax, expected.nmax); + ASSERT_EQ(atom->tag_enable, expected.tag_enable); + ASSERT_EQ(atom->molecular, expected.molecular); + ASSERT_EQ(atom->nellipsoids, expected.nellipsoids); + ASSERT_EQ(atom->nlines, expected.nlines); + ASSERT_EQ(atom->ntris, expected.ntris); + ASSERT_EQ(atom->nbodies, expected.nbodies); + ASSERT_EQ(atom->nbonds, expected.nbonds); + ASSERT_EQ(atom->nangles, expected.nangles); + ASSERT_EQ(atom->ndihedrals, expected.ndihedrals); + ASSERT_EQ(atom->nimpropers, expected.nimpropers); + ASSERT_EQ(atom->ntypes, expected.ntypes); + ASSERT_EQ(atom->nbondtypes, expected.nbondtypes); + ASSERT_EQ(atom->nangletypes, expected.nangletypes); + ASSERT_EQ(atom->ndihedraltypes, expected.ndihedraltypes); + ASSERT_EQ(atom->nimpropertypes, expected.nimpropertypes); + ASSERT_EQ(atom->bond_per_atom, expected.bond_per_atom); + ASSERT_EQ(atom->angle_per_atom, expected.angle_per_atom); + ASSERT_EQ(atom->dihedral_per_atom, expected.dihedral_per_atom); + ASSERT_EQ(atom->improper_per_atom, expected.improper_per_atom); + ASSERT_EQ(atom->extra_bond_per_atom, expected.extra_bond_per_atom); + ASSERT_EQ(atom->extra_angle_per_atom, expected.extra_angle_per_atom); + ASSERT_EQ(atom->extra_dihedral_per_atom, expected.extra_dihedral_per_atom); + ASSERT_EQ(atom->extra_improper_per_atom, expected.extra_improper_per_atom); + + ASSERT_EQ(atom->sphere_flag, expected.sphere_flag); + ASSERT_EQ(atom->ellipsoid_flag, expected.ellipsoid_flag); + ASSERT_EQ(atom->line_flag, expected.line_flag); + ASSERT_EQ(atom->tri_flag, expected.tri_flag); + ASSERT_EQ(atom->body_flag, expected.body_flag); + ASSERT_EQ(atom->peri_flag, expected.peri_flag); + ASSERT_EQ(atom->electron_flag, expected.electron_flag); + ASSERT_EQ(atom->wavepacket_flag, expected.wavepacket_flag); + ASSERT_EQ(atom->sph_flag, expected.sph_flag); + ASSERT_EQ(atom->molecule_flag, expected.molecule_flag); + ASSERT_EQ(atom->molindex_flag, expected.molindex_flag); + ASSERT_EQ(atom->molatom_flag, expected.molatom_flag); + ASSERT_EQ(atom->q_flag, expected.q_flag); + ASSERT_EQ(atom->mu_flag, expected.mu_flag); + ASSERT_EQ(atom->rmass_flag, expected.rmass_flag); + ASSERT_EQ(atom->radius_flag, expected.radius_flag); + ASSERT_EQ(atom->omega_flag, expected.omega_flag); + ASSERT_EQ(atom->torque_flag, expected.torque_flag); + ASSERT_EQ(atom->angmom_flag, expected.angmom_flag); + ASSERT_EQ(atom->vfrac_flag, expected.vfrac_flag); + ASSERT_EQ(atom->spin_flag, expected.spin_flag); + ASSERT_EQ(atom->eradius_flag, expected.eradius_flag); + ASSERT_EQ(atom->ervel_flag, expected.ervel_flag); + ASSERT_EQ(atom->erforce_flag, expected.erforce_flag); + ASSERT_EQ(atom->cs_flag, expected.cs_flag); + ASSERT_EQ(atom->csforce_flag, expected.csforce_flag); + ASSERT_EQ(atom->vforce_flag, expected.vforce_flag); + ASSERT_EQ(atom->ervelforce_flag, expected.ervelforce_flag); + ASSERT_EQ(atom->etag_flag, expected.etag_flag); + ASSERT_EQ(atom->rho_flag, expected.rho_flag); + ASSERT_EQ(atom->esph_flag, expected.esph_flag); + ASSERT_EQ(atom->cv_flag, expected.cv_flag); + ASSERT_EQ(atom->vest_flag, expected.vest_flag); + ASSERT_EQ(atom->dpd_flag, expected.dpd_flag); + ASSERT_EQ(atom->edpd_flag, expected.edpd_flag); + ASSERT_EQ(atom->tdpd_flag, expected.tdpd_flag); + ASSERT_EQ(atom->mesont_flag, expected.mesont_flag); + ASSERT_EQ(atom->sp_flag, expected.sp_flag); + ASSERT_EQ(atom->x0_flag, expected.x0_flag); + ASSERT_EQ(atom->smd_flag, expected.smd_flag); + ASSERT_EQ(atom->damage_flag, expected.damage_flag); + ASSERT_EQ(atom->contact_radius_flag, expected.contact_radius_flag); + ASSERT_EQ(atom->smd_data_9_flag, expected.smd_data_9_flag); + ASSERT_EQ(atom->smd_stress_flag, expected.smd_stress_flag); + ASSERT_EQ(atom->eff_plastic_strain_flag, expected.eff_plastic_strain_flag); + ASSERT_EQ(atom->eff_plastic_strain_rate_flag, expected.eff_plastic_strain_rate_flag); + ASSERT_EQ(atom->pdscale, expected.pdscale); + + ASSERT_ARRAY_ALLOCATED(atom->tag, expected.tag_enable); + ASSERT_ARRAY_ALLOCATED(atom->type, expected.has_type); + ASSERT_ARRAY_ALLOCATED(atom->mask, expected.has_mask); + ASSERT_ARRAY_ALLOCATED(atom->image, expected.has_image); + + ASSERT_ARRAY_ALLOCATED(atom->x, expected.has_x); + ASSERT_ARRAY_ALLOCATED(atom->v, expected.has_v); + ASSERT_ARRAY_ALLOCATED(atom->f, expected.has_f); + ASSERT_ARRAY_ALLOCATED(atom->q, expected.q_flag); + ASSERT_ARRAY_ALLOCATED(atom->mu, expected.mu_flag); + + ASSERT_ARRAY_ALLOCATED(atom->omega, expected.omega_flag); + ASSERT_ARRAY_ALLOCATED(atom->angmom, expected.angmom_flag); + ASSERT_ARRAY_ALLOCATED(atom->torque, expected.torque_flag); + ASSERT_ARRAY_ALLOCATED(atom->radius, expected.radius_flag); + ASSERT_ARRAY_ALLOCATED(atom->rmass, expected.rmass_flag); + ASSERT_ARRAY_ALLOCATED(atom->ellipsoid, expected.ellipsoid_flag); + ASSERT_ARRAY_ALLOCATED(atom->line, expected.line_flag); + ASSERT_ARRAY_ALLOCATED(atom->tri, expected.tri_flag); + ASSERT_ARRAY_ALLOCATED(atom->body, expected.body_flag); + ASSERT_ARRAY_ALLOCATED(atom->molecule, expected.molecule_flag); + ASSERT_ARRAY_ALLOCATED(atom->molindex, expected.molindex_flag); + ASSERT_ARRAY_ALLOCATED(atom->molatom, expected.molatom_flag); + + ASSERT_ARRAY_ALLOCATED(atom->num_bond, expected.has_bonds); + ASSERT_ARRAY_ALLOCATED(atom->bond_type, expected.has_bonds); + ASSERT_ARRAY_ALLOCATED(atom->bond_atom, expected.has_bonds); + + ASSERT_ARRAY_ALLOCATED(atom->num_angle, expected.has_angles); + ASSERT_ARRAY_ALLOCATED(atom->angle_type, expected.has_angles); + ASSERT_ARRAY_ALLOCATED(atom->angle_atom1, expected.has_angles); + ASSERT_ARRAY_ALLOCATED(atom->angle_atom2, expected.has_angles); + ASSERT_ARRAY_ALLOCATED(atom->angle_atom3, expected.has_angles); + + ASSERT_ARRAY_ALLOCATED(atom->num_dihedral, expected.has_dihedral); + ASSERT_ARRAY_ALLOCATED(atom->dihedral_type, expected.has_dihedral); + ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom1, expected.has_dihedral); + ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom2, expected.has_dihedral); + ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom3, expected.has_dihedral); + ASSERT_ARRAY_ALLOCATED(atom->dihedral_atom4, expected.has_dihedral); + + ASSERT_ARRAY_ALLOCATED(atom->num_improper, expected.has_improper); + ASSERT_ARRAY_ALLOCATED(atom->improper_type, expected.has_improper); + ASSERT_ARRAY_ALLOCATED(atom->improper_atom1, expected.has_improper); + ASSERT_ARRAY_ALLOCATED(atom->improper_atom2, expected.has_improper); + ASSERT_ARRAY_ALLOCATED(atom->improper_atom3, expected.has_improper); + ASSERT_ARRAY_ALLOCATED(atom->improper_atom4, expected.has_improper); + + ASSERT_EQ(atom->maxspecial, expected.maxspecial); + + // currently ignored + ASSERT_ARRAY_ALLOCATED(atom->nspecial, false); + ASSERT_ARRAY_ALLOCATED(atom->special, false); + ASSERT_ARRAY_ALLOCATED(atom->vfrac, false); + ASSERT_ARRAY_ALLOCATED(atom->s0, false); + ASSERT_ARRAY_ALLOCATED(atom->x0, false); + ASSERT_ARRAY_ALLOCATED(atom->sp, false); + ASSERT_ARRAY_ALLOCATED(atom->fm, false); + ASSERT_ARRAY_ALLOCATED(atom->fm_long, false); + ASSERT_ARRAY_ALLOCATED(atom->spin, false); + ASSERT_ARRAY_ALLOCATED(atom->eradius, false); + ASSERT_ARRAY_ALLOCATED(atom->ervel, false); + ASSERT_ARRAY_ALLOCATED(atom->erforce, false); + ASSERT_ARRAY_ALLOCATED(atom->ervelforce, false); + ASSERT_ARRAY_ALLOCATED(atom->cs, false); + ASSERT_ARRAY_ALLOCATED(atom->csforce, false); + ASSERT_ARRAY_ALLOCATED(atom->vforce, false); + ASSERT_ARRAY_ALLOCATED(atom->etag, false); + ASSERT_ARRAY_ALLOCATED(atom->uCond, false); + ASSERT_ARRAY_ALLOCATED(atom->uMech, false); + ASSERT_ARRAY_ALLOCATED(atom->uChem, false); + ASSERT_ARRAY_ALLOCATED(atom->uCG, false); + ASSERT_ARRAY_ALLOCATED(atom->uCGnew, false); + ASSERT_ARRAY_ALLOCATED(atom->duChem, false); + ASSERT_ARRAY_ALLOCATED(atom->dpdTheta, false); + ASSERT_ARRAY_ALLOCATED(atom->cc, false); + ASSERT_ARRAY_ALLOCATED(atom->cc_flux, false); + ASSERT_ARRAY_ALLOCATED(atom->edpd_temp, false); + ASSERT_ARRAY_ALLOCATED(atom->edpd_flux, false); + ASSERT_ARRAY_ALLOCATED(atom->edpd_cv, false); + ASSERT_ARRAY_ALLOCATED(atom->length, false); + ASSERT_ARRAY_ALLOCATED(atom->buckling, false); + ASSERT_ARRAY_ALLOCATED(atom->bond_nt, false); + ASSERT_ARRAY_ALLOCATED(atom->contact_radius, false); + ASSERT_ARRAY_ALLOCATED(atom->smd_data_9, false); + ASSERT_ARRAY_ALLOCATED(atom->smd_stress, false); + ASSERT_ARRAY_ALLOCATED(atom->eff_plastic_strain, false); + ASSERT_ARRAY_ALLOCATED(atom->eff_plastic_strain_rate, false); + ASSERT_ARRAY_ALLOCATED(atom->damage, false); + ASSERT_ARRAY_ALLOCATED(atom->rho, false); + ASSERT_ARRAY_ALLOCATED(atom->drho, false); + ASSERT_ARRAY_ALLOCATED(atom->esph, false); + ASSERT_ARRAY_ALLOCATED(atom->desph, false); + ASSERT_ARRAY_ALLOCATED(atom->cv, false); + ASSERT_ARRAY_ALLOCATED(atom->vest, false); + + ASSERT_EQ(atom->nmolecule, expected.nmolecule); + + ASSERT_ARRAY_ALLOCATED(atom->molecules, expected.molecule_flag); + + ASSERT_EQ(atom->nivector, expected.nivector); + ASSERT_EQ(atom->ndvector, expected.ndvector); + + ASSERT_ARRAY_ALLOCATED(atom->iname, expected.has_iname); + ASSERT_ARRAY_ALLOCATED(atom->dname, expected.has_dname); + ASSERT_ARRAY_ALLOCATED(atom->mass, expected.has_mass); + ASSERT_ARRAY_ALLOCATED(atom->mass_setflag, expected.has_mass_setflag); + + ASSERT_EQ(atom->nextra_grow, expected.nextra_grow); + ASSERT_EQ(atom->nextra_restart, expected.nextra_restart); + ASSERT_EQ(atom->nextra_border, expected.nextra_border); + ASSERT_EQ(atom->nextra_grow_max, expected.nextra_grow_max); + ASSERT_EQ(atom->nextra_restart_max, expected.nextra_restart_max); + ASSERT_EQ(atom->nextra_border_max, expected.nextra_border_max); + ASSERT_EQ(atom->nextra_store, expected.nextra_store); + + ASSERT_ARRAY_ALLOCATED(atom->extra_grow, false); + ASSERT_ARRAY_ALLOCATED(atom->extra_restart, false); + ASSERT_ARRAY_ALLOCATED(atom->extra_border, false); + ASSERT_ARRAY_ALLOCATED(atom->extra, false); + ASSERT_ARRAY_ALLOCATED(atom->sametag, false); + + ASSERT_EQ(atom->map_style, expected.map_style); + ASSERT_EQ(atom->map_user, expected.map_user); + ASSERT_EQ(atom->map_tag_max, expected.map_tag_max); +} + TEST_F(AtomStyleTest, atomic) { - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); + AtomState expected; + expected.atom_style = "atomic"; + expected.molecular = Atom::ATOMIC; + expected.tag_enable = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; - ASSERT_EQ(lmp->atom->sphere_flag, 0); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 0); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 0); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 0); - ASSERT_EQ(lmp->atom->angmom_flag, 0); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); - - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_EQ(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_EQ(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_EQ(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_EQ(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_EQ(lmp->atom->num_bond, nullptr); - ASSERT_EQ(lmp->atom->bond_type, nullptr); - ASSERT_EQ(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_EQ(lmp->atom->nspecial, nullptr); - ASSERT_EQ(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style charge"); lmp->input->one("atom_style atomic"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); - ASSERT_EQ(lmp->atom->ntypes, 0); - - ASSERT_EQ(lmp->atom->molecule_flag, 0); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->q, nullptr); + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_modify map hash"); @@ -353,6 +497,7 @@ TEST_F(AtomStyleTest, atomic) lmp->input->one("mass 2 2.4"); lmp->input->one("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_EQ(lmp->atom->natoms, 4); From e6c844d7192b5779b51c430447404bffda552c77 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 13 Nov 2020 13:11:16 -0500 Subject: [PATCH 154/195] Simplify template and template_charge test cases --- unittest/formats/test_atom_styles.cpp | 412 +++----------------------- 1 file changed, 39 insertions(+), 373 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index fed52f8745..5529176f4f 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -3625,193 +3625,24 @@ TEST_F(AtomStyleTest, template) lmp->input->one("atom_style template twomols"); lmp->input->one("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 2); - ASSERT_EQ(lmp->atom->nangletypes, 2); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - ASSERT_EQ(lmp->atom->sphere_flag, 0); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 1); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 0); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 0); - ASSERT_EQ(lmp->atom->angmom_flag, 0); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); - - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_EQ(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_EQ(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_EQ(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_NE(lmp->atom->molecule, nullptr); - ASSERT_NE(lmp->atom->molindex, nullptr); - ASSERT_NE(lmp->atom->molatom, nullptr); - ASSERT_EQ(lmp->atom->num_bond, nullptr); - ASSERT_EQ(lmp->atom->bond_type, nullptr); - ASSERT_EQ(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_EQ(lmp->atom->nspecial, nullptr); - ASSERT_EQ(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 2); - ASSERT_NE(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 3); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + AtomState expected; + expected.atom_style = "template"; + expected.molecular = Atom::TEMPLATE; + expected.nbondtypes = 2; + expected.nangletypes = 2; + expected.tag_enable = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + expected.molecule_flag = 1; + expected.molindex_flag = 1; + expected.molatom_flag = 1; + expected.nmolecule = 2; + expected.map_style = 3; if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); @@ -4188,201 +4019,36 @@ TEST_F(AtomStyleTest, template_charge) lmp->input->one("atom_style hybrid template twomols charge"); lmp->input->one("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); + + AtomState expected; + expected.atom_style = "hybrid"; + expected.molecular = Atom::TEMPLATE; + expected.nbondtypes = 2; + expected.nangletypes = 2; + expected.tag_enable = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + expected.molecule_flag = 1; + expected.molindex_flag = 1; + expected.molatom_flag = 1; + expected.q_flag = 1; + expected.nmolecule = 2; + expected.map_style = 3; + + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); + auto hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge")); - ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::TEMPLATE); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 2); - ASSERT_EQ(lmp->atom->nangletypes, 2); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - - ASSERT_EQ(lmp->atom->sphere_flag, 0); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 1); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 1); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 0); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 0); - ASSERT_EQ(lmp->atom->angmom_flag, 0); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); - - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_NE(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_EQ(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_EQ(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_NE(lmp->atom->molecule, nullptr); - ASSERT_NE(lmp->atom->molindex, nullptr); - ASSERT_NE(lmp->atom->molatom, nullptr); - ASSERT_EQ(lmp->atom->num_bond, nullptr); - ASSERT_EQ(lmp->atom->bond_type, nullptr); - ASSERT_EQ(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_EQ(lmp->atom->nspecial, nullptr); - ASSERT_EQ(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 2); - ASSERT_NE(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 3); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); - if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); lmp->input->one("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); From 76e3639db2763f32c3eccae60a65c1431596a04b Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 13 Nov 2020 13:11:46 -0500 Subject: [PATCH 155/195] Set molindex_flag and molatom_flag --- src/MOLECULE/atom_vec_template.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index c01942eb5c..0aefc66e26 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -27,6 +27,8 @@ AtomVecTemplate::AtomVecTemplate(LAMMPS *lmp) : AtomVec(lmp) mass_type = PER_TYPE; atom->molecule_flag = 1; + atom->molindex_flag = 1; + atom->molatom_flag = 1; // strings with peratom variables to include in each AtomVec method // strings cannot contain fields in corresponding AtomVec default strings From 504e67502320bf5a3bc75b76afa849ae2f5b3b04 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 13 Nov 2020 13:19:44 -0500 Subject: [PATCH 156/195] Splitting up long test methods --- unittest/formats/test_atom_styles.cpp | 19 ++++++++++++++++++- 1 file changed, 18 insertions(+), 1 deletion(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 5529176f4f..88ebcbc669 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -464,7 +464,7 @@ void ASSERT_ATOM_STATE_EQ(Atom* atom, const AtomState& expected) { ASSERT_EQ(atom->map_tag_max, expected.map_tag_max); } -TEST_F(AtomStyleTest, atomic) +TEST_F(AtomStyleTest, atomic_is_default) { AtomState expected; expected.atom_style = "atomic"; @@ -478,6 +478,20 @@ TEST_F(AtomStyleTest, atomic) expected.has_f = true; ASSERT_ATOM_STATE_EQ(lmp->atom, expected); +} + +TEST_F(AtomStyleTest, atomic_after_charge) +{ + AtomState expected; + expected.atom_style = "atomic"; + expected.molecular = Atom::ATOMIC; + expected.tag_enable = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style charge"); @@ -485,7 +499,10 @@ TEST_F(AtomStyleTest, atomic) if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_ATOM_STATE_EQ(lmp->atom, expected); +} +TEST_F(AtomStyleTest, atomic) +{ if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_modify map hash"); lmp->input->one("create_box 2 box"); From a48f463faf26cdf9af2f4af589f05138ea30b46a Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 13 Nov 2020 13:12:50 -0700 Subject: [PATCH 157/195] Fix memory bug in Kokkos KISS FFT --- src/KOKKOS/fft3d_kokkos.cpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 02f55e11fa..04a5512cc7 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -228,7 +228,7 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, cufftExec(plan->plan_fast,d_data.data(),d_data.data(),flag); #else typename FFT_AT::t_FFT_DATA_1d d_tmp = - typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_in.extent(0)); + typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_data.extent(0)); kiss_fft_functor f; if (flag == -1) f = kiss_fft_functor(d_data,d_tmp,plan->cfg_fast_forward,length); @@ -236,7 +236,6 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, f = kiss_fft_functor(d_data,d_tmp,plan->cfg_fast_backward,length); Kokkos::parallel_for(total/length,f); d_data = d_tmp; - d_tmp = typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_in.extent(0)); #endif @@ -273,13 +272,13 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, #elif defined(FFT_CUFFT) cufftExec(plan->plan_mid,d_data.data(),d_data.data(),flag); #else + d_tmp = typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_data.extent(0)); if (flag == -1) f = kiss_fft_functor(d_data,d_tmp,plan->cfg_mid_forward,length); else f = kiss_fft_functor(d_data,d_tmp,plan->cfg_mid_backward,length); Kokkos::parallel_for(total/length,f); d_data = d_tmp; - d_tmp = typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_in.extent(0)); #endif // 2nd mid-remap to prepare for 3rd FFTs @@ -315,6 +314,7 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, #elif defined(FFT_CUFFT) cufftExec(plan->plan_slow,d_data.data(),d_data.data(),flag); #else + d_tmp = typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_data.extent(0)); if (flag == -1) f = kiss_fft_functor(d_data,d_tmp,plan->cfg_slow_forward,length); else @@ -866,7 +866,8 @@ void FFT3dKokkos::fft_3d_1d_only_kokkos(typename FFT_AT::t_FFT_DATA_ cufftExec(plan->plan_slow,d_data.data(),d_data.data(),flag); #else kiss_fft_functor f; - typename FFT_AT::t_FFT_DATA_1d d_tmp = typename FFT_AT::t_FFT_DATA_1d("fft_3d:tmp",d_data.extent(0)); + typename FFT_AT::t_FFT_DATA_1d d_tmp = + typename FFT_AT::t_FFT_DATA_1d(Kokkos::view_alloc("fft_3d:tmp",Kokkos::WithoutInitializing),d_data.extent(0)); if (flag == -1) { f = kiss_fft_functor(d_data,d_tmp,plan->cfg_fast_forward,length1); Kokkos::parallel_for(total1/length1,f); From 5d79ba12d753c588a164153510144ccf9b46c19a Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 13 Nov 2020 15:14:28 -0500 Subject: [PATCH 158/195] Use macro for better message during failure --- unittest/formats/test_atom_styles.cpp | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 88ebcbc669..f516c7f4f8 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -248,14 +248,12 @@ struct AtomState { bool has_mass_setflag = false; }; -template -void ASSERT_ARRAY_ALLOCATED(const T * ptr, bool enabled) { - if (enabled) { - ASSERT_NE(ptr, nullptr); - } else { - ASSERT_EQ(ptr, nullptr); +#define ASSERT_ARRAY_ALLOCATED(ptr, enabled) \ + if (enabled) { \ + ASSERT_NE(ptr, nullptr); \ + } else { \ + ASSERT_EQ(ptr, nullptr); \ } -} void ASSERT_ATOM_STATE_EQ(Atom* atom, const AtomState& expected) { ASSERT_THAT(std::string(atom->atom_style), Eq(expected.atom_style)); From bfd71f330ba5418f29e6b36d66d6719b3c00a5d6 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 13 Nov 2020 17:03:52 -0500 Subject: [PATCH 159/195] Simplify other AtomStyles tests --- unittest/formats/test_atom_styles.cpp | 1838 +++---------------------- 1 file changed, 166 insertions(+), 1672 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index f516c7f4f8..d6acd78295 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -246,6 +246,9 @@ struct AtomState { bool has_dname = false; bool has_mass = false; bool has_mass_setflag = false; + + bool has_nspecial = false; + bool has_special = false; }; #define ASSERT_ARRAY_ALLOCATED(ptr, enabled) \ @@ -386,8 +389,8 @@ void ASSERT_ATOM_STATE_EQ(Atom* atom, const AtomState& expected) { ASSERT_EQ(atom->maxspecial, expected.maxspecial); // currently ignored - ASSERT_ARRAY_ALLOCATED(atom->nspecial, false); - ASSERT_ARRAY_ALLOCATED(atom->special, false); + ASSERT_ARRAY_ALLOCATED(atom->nspecial, expected.has_nspecial); + ASSERT_ARRAY_ALLOCATED(atom->special, expected.has_special); ASSERT_ARRAY_ALLOCATED(atom->vfrac, false); ASSERT_ARRAY_ALLOCATED(atom->s0, false); ASSERT_ARRAY_ALLOCATED(atom->x0, false); @@ -433,7 +436,7 @@ void ASSERT_ATOM_STATE_EQ(Atom* atom, const AtomState& expected) { ASSERT_EQ(atom->nmolecule, expected.nmolecule); - ASSERT_ARRAY_ALLOCATED(atom->molecules, expected.molecule_flag); + ASSERT_ARRAY_ALLOCATED(atom->molecules, expected.nmolecule > 0); ASSERT_EQ(atom->nivector, expected.nivector); ASSERT_EQ(atom->ndvector, expected.ndvector); @@ -695,193 +698,19 @@ TEST_F(AtomStyleTest, charge) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style charge"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - ASSERT_EQ(lmp->atom->sphere_flag, 0); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 0); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 1); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 0); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 0); - ASSERT_EQ(lmp->atom->angmom_flag, 0); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); - - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_NE(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_EQ(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_EQ(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_EQ(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_EQ(lmp->atom->num_bond, nullptr); - ASSERT_EQ(lmp->atom->bond_type, nullptr); - ASSERT_EQ(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_EQ(lmp->atom->nspecial, nullptr); - ASSERT_EQ(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + AtomState expected; + expected.atom_style = "charge"; + expected.molecular = Atom::ATOMIC; + expected.tag_enable = 1; + expected.has_type = true; + expected.has_image = true; + expected.has_mask = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + expected.q_flag = 1; + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 2 box"); @@ -1046,193 +875,24 @@ TEST_F(AtomStyleTest, sphere) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style sphere"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - ASSERT_EQ(lmp->atom->sphere_flag, 1); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 0); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 1); - ASSERT_EQ(lmp->atom->radius_flag, 1); - ASSERT_EQ(lmp->atom->omega_flag, 1); - ASSERT_EQ(lmp->atom->torque_flag, 1); - ASSERT_EQ(lmp->atom->angmom_flag, 0); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); + AtomState expected; + expected.atom_style = "sphere"; + expected.molecular = Atom::ATOMIC; + expected.tag_enable = 1; + expected.sphere_flag = 1; + expected.rmass_flag = 1; + expected.radius_flag = 1; + expected.omega_flag = 1; + expected.torque_flag = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_EQ(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_NE(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_NE(lmp->atom->torque, nullptr); - ASSERT_NE(lmp->atom->radius, nullptr); - ASSERT_NE(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_EQ(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_EQ(lmp->atom->num_bond, nullptr); - ASSERT_EQ(lmp->atom->bond_type, nullptr); - ASSERT_EQ(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_EQ(lmp->atom->nspecial, nullptr); - ASSERT_EQ(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 2 box"); @@ -1386,193 +1046,23 @@ TEST_F(AtomStyleTest, ellipsoid) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style ellipsoid"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - ASSERT_EQ(lmp->atom->sphere_flag, 0); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 0); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 1); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 1); - ASSERT_EQ(lmp->atom->angmom_flag, 1); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); + AtomState expected; + expected.atom_style = "ellipsoid"; + expected.molecular = Atom::ATOMIC; + expected.tag_enable = 1; + expected.ellipsoid_flag = 1; + expected.rmass_flag = 1; + expected.angmom_flag = 1; + expected.torque_flag = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_EQ(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_NE(lmp->atom->angmom, nullptr); - ASSERT_NE(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_NE(lmp->atom->rmass, nullptr); - ASSERT_NE(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_EQ(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_EQ(lmp->atom->num_bond, nullptr); - ASSERT_EQ(lmp->atom->bond_type, nullptr); - ASSERT_EQ(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_EQ(lmp->atom->nspecial, nullptr); - ASSERT_EQ(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 3 box"); @@ -1894,193 +1384,26 @@ TEST_F(AtomStyleTest, line) lmp->input->one("dimension 2"); lmp->input->one("atom_style line"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - ASSERT_EQ(lmp->atom->sphere_flag, 1); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 1); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 1); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 1); - ASSERT_EQ(lmp->atom->radius_flag, 1); - ASSERT_EQ(lmp->atom->omega_flag, 1); - ASSERT_EQ(lmp->atom->torque_flag, 1); - ASSERT_EQ(lmp->atom->angmom_flag, 0); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); + AtomState expected; + expected.atom_style = "line"; + expected.molecular = Atom::ATOMIC; + expected.tag_enable = 1; + expected.sphere_flag = 1; + expected.molecule_flag = 1; + expected.line_flag = 1; + expected.rmass_flag = 1; + expected.radius_flag = 1; + expected.omega_flag = 1; + expected.torque_flag = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_EQ(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_NE(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_NE(lmp->atom->torque, nullptr); - ASSERT_NE(lmp->atom->radius, nullptr); - ASSERT_NE(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_NE(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_NE(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_EQ(lmp->atom->num_bond, nullptr); - ASSERT_EQ(lmp->atom->bond_type, nullptr); - ASSERT_EQ(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_EQ(lmp->atom->nspecial, nullptr); - ASSERT_EQ(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 3 box"); @@ -2331,193 +1654,27 @@ TEST_F(AtomStyleTest, tri) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style tri"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - ASSERT_EQ(lmp->atom->sphere_flag, 1); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 1); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 1); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 1); - ASSERT_EQ(lmp->atom->radius_flag, 1); - ASSERT_EQ(lmp->atom->omega_flag, 1); - ASSERT_EQ(lmp->atom->torque_flag, 1); - ASSERT_EQ(lmp->atom->angmom_flag, 1); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); + AtomState expected; + expected.atom_style = "tri"; + expected.molecular = Atom::ATOMIC; + expected.tag_enable = 1; + expected.sphere_flag = 1; + expected.molecule_flag = 1; + expected.tri_flag = 1; + expected.rmass_flag = 1; + expected.radius_flag = 1; + expected.omega_flag = 1; + expected.angmom_flag = 1; + expected.torque_flag = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_EQ(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_NE(lmp->atom->omega, nullptr); - ASSERT_NE(lmp->atom->angmom, nullptr); - ASSERT_NE(lmp->atom->torque, nullptr); - ASSERT_NE(lmp->atom->radius, nullptr); - ASSERT_NE(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_NE(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_NE(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_EQ(lmp->atom->num_bond, nullptr); - ASSERT_EQ(lmp->atom->bond_type, nullptr); - ASSERT_EQ(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_EQ(lmp->atom->nspecial, nullptr); - ASSERT_EQ(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 3 box"); @@ -2901,199 +2058,30 @@ TEST_F(AtomStyleTest, body_nparticle) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style body nparticle 2 4"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); + + AtomState expected; + expected.atom_style = "body"; + expected.molecular = Atom::ATOMIC; + expected.tag_enable = 1; + expected.body_flag = 1; + expected.rmass_flag = 1; + expected.radius_flag = 1; + expected.angmom_flag = 1; + expected.torque_flag = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); auto avec = (AtomVecBody *)lmp->atom->avec; ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(avec->bptr, nullptr); ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle")); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - - ASSERT_EQ(lmp->atom->sphere_flag, 0); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 1); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 0); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 1); - ASSERT_EQ(lmp->atom->radius_flag, 1); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 1); - ASSERT_EQ(lmp->atom->angmom_flag, 1); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); - - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_EQ(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_NE(lmp->atom->angmom, nullptr); - ASSERT_NE(lmp->atom->torque, nullptr); - ASSERT_NE(lmp->atom->radius, nullptr); - ASSERT_NE(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_NE(lmp->atom->body, nullptr); - ASSERT_EQ(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_EQ(lmp->atom->num_bond, nullptr); - ASSERT_EQ(lmp->atom->bond_type, nullptr); - ASSERT_EQ(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_EQ(lmp->atom->nspecial, nullptr); - ASSERT_EQ(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); - const char data_file[] = "\n4 atoms\n" "4 bodies\n" "3 atom types\n\n" @@ -3659,6 +2647,8 @@ TEST_F(AtomStyleTest, template) expected.nmolecule = 2; expected.map_style = 3; + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); + if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); lmp->input->one("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); @@ -4463,193 +3453,24 @@ TEST_F(AtomStyleTest, bond) lmp->input->one("atom_style bond"); lmp->input->one("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - ASSERT_EQ(lmp->atom->sphere_flag, 0); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 1); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 0); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 0); - ASSERT_EQ(lmp->atom->angmom_flag, 0); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); + AtomState expected; + expected.atom_style = "bond"; + expected.molecular = Atom::MOLECULAR; + expected.tag_enable = 1; + expected.molecule_flag = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + expected.has_bonds = true; + expected.has_nspecial = true; + expected.has_special = true; + expected.map_style = 3; - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_EQ(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_EQ(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_EQ(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_NE(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_NE(lmp->atom->num_bond, nullptr); - ASSERT_NE(lmp->atom->bond_type, nullptr); - ASSERT_NE(lmp->atom->bond_atom, nullptr); - ASSERT_EQ(lmp->atom->num_angle, nullptr); - ASSERT_EQ(lmp->atom->angle_type, nullptr); - ASSERT_EQ(lmp->atom->angle_atom1, nullptr); - ASSERT_EQ(lmp->atom->angle_atom2, nullptr); - ASSERT_EQ(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_NE(lmp->atom->nspecial, nullptr); - ASSERT_NE(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 3); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 3 box bond/types 2 " @@ -4980,193 +3801,25 @@ TEST_F(AtomStyleTest, angle) lmp->input->one("atom_style angle"); lmp->input->one("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); - ASSERT_NE(lmp->atom->avec, nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - ASSERT_EQ(lmp->atom->sphere_flag, 0); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 0); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 1); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 0); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 0); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 0); - ASSERT_EQ(lmp->atom->angmom_flag, 0); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); + AtomState expected; + expected.atom_style = "angle"; + expected.molecular = Atom::MOLECULAR; + expected.tag_enable = 1; + expected.molecule_flag = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + expected.has_bonds = true; + expected.has_angles = true; + expected.has_nspecial = true; + expected.has_special = true; + expected.map_style = 3; - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_EQ(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_EQ(lmp->atom->angmom, nullptr); - ASSERT_EQ(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_EQ(lmp->atom->rmass, nullptr); - ASSERT_EQ(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_NE(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_NE(lmp->atom->num_bond, nullptr); - ASSERT_NE(lmp->atom->bond_type, nullptr); - ASSERT_NE(lmp->atom->bond_atom, nullptr); - ASSERT_NE(lmp->atom->num_angle, nullptr); - ASSERT_NE(lmp->atom->angle_type, nullptr); - ASSERT_NE(lmp->atom->angle_atom1, nullptr); - ASSERT_NE(lmp->atom->angle_atom2, nullptr); - ASSERT_NE(lmp->atom->angle_atom3, nullptr); - ASSERT_EQ(lmp->atom->num_dihedral, nullptr); - ASSERT_EQ(lmp->atom->dihedral_type, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr); - ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr); - ASSERT_EQ(lmp->atom->num_improper, nullptr); - ASSERT_EQ(lmp->atom->improper_type, nullptr); - ASSERT_EQ(lmp->atom->improper_atom1, nullptr); - ASSERT_EQ(lmp->atom->improper_atom2, nullptr); - ASSERT_EQ(lmp->atom->improper_atom3, nullptr); - ASSERT_EQ(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_NE(lmp->atom->nspecial, nullptr); - ASSERT_NE(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 3); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 3 box bond/types 2 angle/types 2 " @@ -5508,199 +4161,40 @@ TEST_F(AtomStyleTest, full_ellipsoid) if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style hybrid full ellipsoid"); if (!verbose) ::testing::internal::GetCapturedStdout(); + + AtomState expected; + expected.atom_style = "hybrid"; + expected.molecular = Atom::MOLECULAR; + expected.tag_enable = 1; + expected.molecule_flag = 1; + expected.ellipsoid_flag = 1; + expected.q_flag = 1; + expected.rmass_flag = 1; + expected.torque_flag = 1; + expected.angmom_flag = 1; + expected.has_type = true; + expected.has_mask = true; + expected.has_image = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + expected.has_bonds = true; + expected.has_angles = true; + expected.has_dihedral = true; + expected.has_improper = true; + expected.has_nspecial = true; + expected.has_special = true; + expected.map_style = 3; + + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); + auto hybrid = (AtomVecHybrid *)lmp->atom->avec; ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_EQ(hybrid->nstyles, 2); ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full")); ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("ellipsoid")); - ASSERT_NE(lmp->atom->avec, nullptr); ASSERT_NE(hybrid->styles[0], nullptr); ASSERT_NE(hybrid->styles[1], nullptr); - ASSERT_EQ(lmp->atom->natoms, 0); - ASSERT_EQ(lmp->atom->nlocal, 0); - ASSERT_EQ(lmp->atom->nghost, 0); - ASSERT_EQ(lmp->atom->nmax, 1); - ASSERT_EQ(lmp->atom->tag_enable, 1); - ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR); - ASSERT_EQ(lmp->atom->nellipsoids, 0); - ASSERT_EQ(lmp->atom->nlines, 0); - ASSERT_EQ(lmp->atom->ntris, 0); - ASSERT_EQ(lmp->atom->nbodies, 0); - ASSERT_EQ(lmp->atom->nbonds, 0); - ASSERT_EQ(lmp->atom->nangles, 0); - ASSERT_EQ(lmp->atom->ndihedrals, 0); - ASSERT_EQ(lmp->atom->nimpropers, 0); - ASSERT_EQ(lmp->atom->ntypes, 0); - ASSERT_EQ(lmp->atom->nbondtypes, 0); - ASSERT_EQ(lmp->atom->nangletypes, 0); - ASSERT_EQ(lmp->atom->ndihedraltypes, 0); - ASSERT_EQ(lmp->atom->nimpropertypes, 0); - ASSERT_EQ(lmp->atom->bond_per_atom, 0); - ASSERT_EQ(lmp->atom->angle_per_atom, 0); - ASSERT_EQ(lmp->atom->dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->improper_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0); - ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0); - - ASSERT_EQ(lmp->atom->sphere_flag, 0); - ASSERT_EQ(lmp->atom->ellipsoid_flag, 1); - ASSERT_EQ(lmp->atom->line_flag, 0); - ASSERT_EQ(lmp->atom->tri_flag, 0); - ASSERT_EQ(lmp->atom->body_flag, 0); - ASSERT_EQ(lmp->atom->peri_flag, 0); - ASSERT_EQ(lmp->atom->electron_flag, 0); - ASSERT_EQ(lmp->atom->wavepacket_flag, 0); - ASSERT_EQ(lmp->atom->sph_flag, 0); - ASSERT_EQ(lmp->atom->molecule_flag, 1); - ASSERT_EQ(lmp->atom->molindex_flag, 0); - ASSERT_EQ(lmp->atom->molatom_flag, 0); - ASSERT_EQ(lmp->atom->q_flag, 1); - ASSERT_EQ(lmp->atom->mu_flag, 0); - ASSERT_EQ(lmp->atom->rmass_flag, 1); - ASSERT_EQ(lmp->atom->radius_flag, 0); - ASSERT_EQ(lmp->atom->omega_flag, 0); - ASSERT_EQ(lmp->atom->torque_flag, 1); - ASSERT_EQ(lmp->atom->angmom_flag, 1); - ASSERT_EQ(lmp->atom->vfrac_flag, 0); - ASSERT_EQ(lmp->atom->spin_flag, 0); - ASSERT_EQ(lmp->atom->eradius_flag, 0); - ASSERT_EQ(lmp->atom->ervel_flag, 0); - ASSERT_EQ(lmp->atom->erforce_flag, 0); - ASSERT_EQ(lmp->atom->cs_flag, 0); - ASSERT_EQ(lmp->atom->csforce_flag, 0); - ASSERT_EQ(lmp->atom->vforce_flag, 0); - ASSERT_EQ(lmp->atom->ervelforce_flag, 0); - ASSERT_EQ(lmp->atom->etag_flag, 0); - ASSERT_EQ(lmp->atom->rho_flag, 0); - ASSERT_EQ(lmp->atom->esph_flag, 0); - ASSERT_EQ(lmp->atom->cv_flag, 0); - ASSERT_EQ(lmp->atom->vest_flag, 0); - ASSERT_EQ(lmp->atom->dpd_flag, 0); - ASSERT_EQ(lmp->atom->edpd_flag, 0); - ASSERT_EQ(lmp->atom->tdpd_flag, 0); - ASSERT_EQ(lmp->atom->mesont_flag, 0); - ASSERT_EQ(lmp->atom->sp_flag, 0); - ASSERT_EQ(lmp->atom->x0_flag, 0); - ASSERT_EQ(lmp->atom->smd_flag, 0); - ASSERT_EQ(lmp->atom->damage_flag, 0); - ASSERT_EQ(lmp->atom->contact_radius_flag, 0); - ASSERT_EQ(lmp->atom->smd_data_9_flag, 0); - ASSERT_EQ(lmp->atom->smd_stress_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); - ASSERT_EQ(lmp->atom->pdscale, 1.0); - - ASSERT_NE(lmp->atom->tag, nullptr); - ASSERT_NE(lmp->atom->type, nullptr); - ASSERT_NE(lmp->atom->mask, nullptr); - ASSERT_NE(lmp->atom->image, nullptr); - ASSERT_NE(lmp->atom->x, nullptr); - ASSERT_NE(lmp->atom->v, nullptr); - ASSERT_NE(lmp->atom->f, nullptr); - ASSERT_NE(lmp->atom->q, nullptr); - ASSERT_EQ(lmp->atom->mu, nullptr); - ASSERT_EQ(lmp->atom->omega, nullptr); - ASSERT_NE(lmp->atom->angmom, nullptr); - ASSERT_NE(lmp->atom->torque, nullptr); - ASSERT_EQ(lmp->atom->radius, nullptr); - ASSERT_NE(lmp->atom->rmass, nullptr); - ASSERT_NE(lmp->atom->ellipsoid, nullptr); - ASSERT_EQ(lmp->atom->line, nullptr); - ASSERT_EQ(lmp->atom->tri, nullptr); - ASSERT_EQ(lmp->atom->body, nullptr); - ASSERT_NE(lmp->atom->molecule, nullptr); - ASSERT_EQ(lmp->atom->molindex, nullptr); - ASSERT_EQ(lmp->atom->molatom, nullptr); - ASSERT_NE(lmp->atom->num_bond, nullptr); - ASSERT_NE(lmp->atom->bond_type, nullptr); - ASSERT_NE(lmp->atom->bond_atom, nullptr); - ASSERT_NE(lmp->atom->num_angle, nullptr); - ASSERT_NE(lmp->atom->angle_type, nullptr); - ASSERT_NE(lmp->atom->angle_atom1, nullptr); - ASSERT_NE(lmp->atom->angle_atom2, nullptr); - ASSERT_NE(lmp->atom->angle_atom3, nullptr); - ASSERT_NE(lmp->atom->num_dihedral, nullptr); - ASSERT_NE(lmp->atom->dihedral_type, nullptr); - ASSERT_NE(lmp->atom->dihedral_atom1, nullptr); - ASSERT_NE(lmp->atom->dihedral_atom2, nullptr); - ASSERT_NE(lmp->atom->dihedral_atom3, nullptr); - ASSERT_NE(lmp->atom->dihedral_atom4, nullptr); - ASSERT_NE(lmp->atom->num_improper, nullptr); - ASSERT_NE(lmp->atom->improper_type, nullptr); - ASSERT_NE(lmp->atom->improper_atom1, nullptr); - ASSERT_NE(lmp->atom->improper_atom2, nullptr); - ASSERT_NE(lmp->atom->improper_atom3, nullptr); - ASSERT_NE(lmp->atom->improper_atom4, nullptr); - ASSERT_EQ(lmp->atom->maxspecial, 1); - ASSERT_NE(lmp->atom->nspecial, nullptr); - ASSERT_NE(lmp->atom->special, nullptr); - ASSERT_EQ(lmp->atom->vfrac, nullptr); - ASSERT_EQ(lmp->atom->s0, nullptr); - ASSERT_EQ(lmp->atom->x0, nullptr); - ASSERT_EQ(lmp->atom->sp, nullptr); - ASSERT_EQ(lmp->atom->fm, nullptr); - ASSERT_EQ(lmp->atom->fm_long, nullptr); - ASSERT_EQ(lmp->atom->spin, nullptr); - ASSERT_EQ(lmp->atom->eradius, nullptr); - ASSERT_EQ(lmp->atom->ervel, nullptr); - ASSERT_EQ(lmp->atom->erforce, nullptr); - ASSERT_EQ(lmp->atom->ervelforce, nullptr); - ASSERT_EQ(lmp->atom->cs, nullptr); - ASSERT_EQ(lmp->atom->csforce, nullptr); - ASSERT_EQ(lmp->atom->vforce, nullptr); - ASSERT_EQ(lmp->atom->etag, nullptr); - ASSERT_EQ(lmp->atom->uCond, nullptr); - ASSERT_EQ(lmp->atom->uMech, nullptr); - ASSERT_EQ(lmp->atom->uChem, nullptr); - ASSERT_EQ(lmp->atom->uCG, nullptr); - ASSERT_EQ(lmp->atom->uCGnew, nullptr); - ASSERT_EQ(lmp->atom->duChem, nullptr); - ASSERT_EQ(lmp->atom->dpdTheta, nullptr); - ASSERT_EQ(lmp->atom->cc, nullptr); - ASSERT_EQ(lmp->atom->cc_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_temp, nullptr); - ASSERT_EQ(lmp->atom->edpd_flux, nullptr); - ASSERT_EQ(lmp->atom->edpd_cv, nullptr); - ASSERT_EQ(lmp->atom->length, nullptr); - ASSERT_EQ(lmp->atom->buckling, nullptr); - ASSERT_EQ(lmp->atom->bond_nt, nullptr); - ASSERT_EQ(lmp->atom->contact_radius, nullptr); - ASSERT_EQ(lmp->atom->smd_data_9, nullptr); - ASSERT_EQ(lmp->atom->smd_stress, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr); - ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); - ASSERT_EQ(lmp->atom->damage, nullptr); - ASSERT_EQ(lmp->atom->rho, nullptr); - ASSERT_EQ(lmp->atom->drho, nullptr); - ASSERT_EQ(lmp->atom->esph, nullptr); - ASSERT_EQ(lmp->atom->desph, nullptr); - ASSERT_EQ(lmp->atom->cv, nullptr); - ASSERT_EQ(lmp->atom->vest, nullptr); - ASSERT_EQ(lmp->atom->nmolecule, 0); - ASSERT_EQ(lmp->atom->molecules, nullptr); - ASSERT_EQ(lmp->atom->nivector, 0); - ASSERT_EQ(lmp->atom->ndvector, 0); - ASSERT_EQ(lmp->atom->iname, nullptr); - ASSERT_EQ(lmp->atom->dname, nullptr); - ASSERT_EQ(lmp->atom->mass, nullptr); - ASSERT_EQ(lmp->atom->mass_setflag, nullptr); - ASSERT_EQ(lmp->atom->nextra_grow, 0); - ASSERT_EQ(lmp->atom->nextra_restart, 0); - ASSERT_EQ(lmp->atom->nextra_border, 0); - ASSERT_EQ(lmp->atom->nextra_grow_max, 0); - ASSERT_EQ(lmp->atom->nextra_restart_max, 0); - ASSERT_EQ(lmp->atom->nextra_border_max, 0); - ASSERT_EQ(lmp->atom->nextra_store, 0); - ASSERT_EQ(lmp->atom->extra_grow, nullptr); - ASSERT_EQ(lmp->atom->extra_restart, nullptr); - ASSERT_EQ(lmp->atom->extra_border, nullptr); - ASSERT_EQ(lmp->atom->extra, nullptr); - ASSERT_EQ(lmp->atom->sametag, nullptr); - ASSERT_EQ(lmp->atom->map_style, 3); - ASSERT_EQ(lmp->atom->map_user, 0); - ASSERT_EQ(lmp->atom->map_tag_max, -1); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("create_box 3 box bond/types 2 " From 7500d902daa098540bef27df51f54856312aa652 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 13 Nov 2020 17:15:40 -0500 Subject: [PATCH 160/195] Shorten constant names and move to force.h --- src/force.h | 14 ++++++++++++++ src/integrate.cpp | 6 +++--- src/pair.cpp | 10 +++++----- src/pair.h | 14 -------------- 4 files changed, 22 insertions(+), 22 deletions(-) diff --git a/src/force.h b/src/force.h index a2cc37f0b8..a43eaaddf9 100644 --- a/src/force.h +++ b/src/force.h @@ -26,6 +26,20 @@ namespace LAMMPS_NS { class KSpace; class Pair; +enum { + ENERGY_NONE = 0x00, + ENERGY_GLOBAL = 0x01, + ENERGY_PERATOM = 0x02 +}; + +enum { + VIRIAL_NONE = 0x00, + VIRIAL_TALLY = 0x01, + VIRIAL_FDOTR = 0x02, + VIRIAL_PERATOM = 0x04, + VIRIAL_CENTROID = 0x08 +}; + class Force : protected Pointers { public: double boltz; // Boltzmann constant (eng/degree-K) diff --git a/src/integrate.cpp b/src/integrate.cpp index cf84797fde..d4060e1a1d 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -142,7 +142,7 @@ void Integrate::ev_set(bigint ntimestep) int eflag_atom = 0; for (i = 0; i < nelist_atom; i++) if (elist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) eflag_atom = ENERGY_PER_ATOM; + if (flag) eflag_atom = ENERGY_PERATOM; if (eflag_global) update->eflag_global = ntimestep; if (eflag_atom) update->eflag_atom = ntimestep; @@ -158,13 +158,13 @@ void Integrate::ev_set(bigint ntimestep) int vflag_atom = 0; for (i = 0; i < nvlist_atom; i++) if (vlist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) vflag_atom = VIRIAL_PER_ATOM; + if (flag) vflag_atom = VIRIAL_PERATOM; flag = 0; int cvflag_atom = 0; for (i = 0; i < ncvlist_atom; i++) if (cvlist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) cvflag_atom = VIRIAL_PER_ATOM_CENTROID; + if (flag) cvflag_atom = VIRIAL_CENTROID; if (vflag_global) update->vflag_global = ntimestep; if (vflag_atom || cvflag_atom) update->vflag_atom = ntimestep; diff --git a/src/pair.cpp b/src/pair.cpp index 2e2e942a93..80d7830336 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -787,13 +787,13 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) eflag_either = eflag; eflag_global = eflag & ENERGY_GLOBAL; - eflag_atom = eflag & ENERGY_PER_ATOM; + eflag_atom = eflag & ENERGY_PERATOM; - vflag_global = vflag & (VIRIAL_GLOBAL_PW_SUM | VIRIAL_GLOBAL_PW_FDOTR_W_GHOSTS); - vflag_atom = vflag & VIRIAL_PER_ATOM; + vflag_global = vflag & (VIRIAL_TALLY | VIRIAL_FDOTR); + vflag_atom = vflag & VIRIAL_PERATOM; cvflag_atom = 0; - if (vflag & VIRIAL_PER_ATOM_CENTROID) { + if (vflag & VIRIAL_CENTROID) { if (centroidstressflag & 2) { cvflag_atom = 1; } else { @@ -873,7 +873,7 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) // compute global virial via (F dot r) instead of via pairwise summation // unset other flags as appropriate - if (vflag_global == VIRIAL_GLOBAL_PW_FDOTR_W_GHOSTS && no_virial_fdotr_compute == 0) { + if (vflag_global == VIRIAL_FDOTR && no_virial_fdotr_compute == 0) { vflag_fdotr = 1; vflag_global = 0; if (vflag_atom == 0 && cvflag_atom == 0) vflag_either = 0; diff --git a/src/pair.h b/src/pair.h index 7cbe7af541..ace233539f 100644 --- a/src/pair.h +++ b/src/pair.h @@ -18,20 +18,6 @@ namespace LAMMPS_NS { -enum { - ENERGY_NO_COMPUTATION = 0x00, - ENERGY_GLOBAL = 0x01, - ENERGY_PER_ATOM = 0x02 -}; - -enum { - VIRIAL_NO_COMPUTATION = 0x00, - VIRIAL_GLOBAL_PW_SUM = 0x01, - VIRIAL_GLOBAL_PW_FDOTR_W_GHOSTS = 0x02, - VIRIAL_PER_ATOM = 0x04, - VIRIAL_PER_ATOM_CENTROID = 0x08 -}; - class Pair : protected Pointers { friend class AngleSDK; friend class AngleSDKOMP; From 4a8c458634af060e77bf78f40e37dbb6e6a623a0 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 13 Nov 2020 17:21:41 -0500 Subject: [PATCH 161/195] Update comment --- unittest/formats/test_atom_styles.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index d6acd78295..3ceff53b78 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -388,9 +388,10 @@ void ASSERT_ATOM_STATE_EQ(Atom* atom, const AtomState& expected) { ASSERT_EQ(atom->maxspecial, expected.maxspecial); - // currently ignored ASSERT_ARRAY_ALLOCATED(atom->nspecial, expected.has_nspecial); ASSERT_ARRAY_ALLOCATED(atom->special, expected.has_special); + + // currently ignored ASSERT_ARRAY_ALLOCATED(atom->vfrac, false); ASSERT_ARRAY_ALLOCATED(atom->s0, false); ASSERT_ARRAY_ALLOCATED(atom->x0, false); From aaae3da12a9ba376d766870bdacbcb037fcd5cc7 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 13 Nov 2020 17:52:37 -0500 Subject: [PATCH 162/195] Update comment --- src/pair.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair.cpp b/src/pair.cpp index 80d7830336..eff9690c70 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -869,7 +869,7 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) } } - // if vflag_global = VIRIAL_GLOBAL_PW_FDOTR_W_GHOSTS and pair::compute() calls virial_fdotr_compute() + // if vflag_global = VIRIAL_FDOTR and pair::compute() calls virial_fdotr_compute() // compute global virial via (F dot r) instead of via pairwise summation // unset other flags as appropriate From 8b9f2e0539fa6cb5e2428ebf7a8e674a0f801d11 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 14 Nov 2020 15:51:26 -0500 Subject: [PATCH 163/195] molecule: add atom ID completeness check --- src/molecule.cpp | 41 ++++++++++++++++++++++++++++++++++------- 1 file changed, 34 insertions(+), 7 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 57fadfaca4..77fa9c82df 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -509,7 +509,6 @@ void Molecule::read(int flag) // count = vector for tallying bonds,angles,etc per atom if (flag == 0) memory->create(count,natoms,"molecule:count"); - else count = nullptr; // grab keyword and skip next line @@ -616,10 +615,6 @@ void Molecule::read(int flag) parse_keyword(1,line,keyword); } - // clean up - - memory->destroy(count); - // error check if (flag == 0) { @@ -665,6 +660,10 @@ void Molecule::read(int flag) maxradius = radius[0]; } } + + // clean up + + if (flag) memory->destroy(count); } /* ---------------------------------------------------------------------- @@ -673,6 +672,7 @@ void Molecule::read(int flag) void Molecule::coords(char *line) { + for (int i = 0; i < natoms; i++) count[i] = 0; try { for (int i = 0; i < natoms; i++) { readline(line); @@ -682,6 +682,7 @@ void Molecule::coords(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Coords section in molecule file"); + count[iatom]++; x[iatom][0] = values.next_double(); x[iatom][1] = values.next_double(); x[iatom][2] = values.next_double(); @@ -695,6 +696,9 @@ void Molecule::coords(char *line) "{}", e.what())); } + for (int i = 0; i < natoms; i++) + if (count[i] == 0) error->all(FLERR,"Invalid Coords section in molecule file"); + if (domain->dimension == 2) { for (int i = 0; i < natoms; i++) if (x[i][2] != 0.0) @@ -709,6 +713,7 @@ void Molecule::coords(char *line) void Molecule::types(char *line) { + for (int i = 0; i < natoms; i++) count[i] = 0; try { for (int i = 0; i < natoms; i++) { readline(line); @@ -718,6 +723,7 @@ void Molecule::types(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Types section in molecule file"); + count[iatom]++; type[iatom] = values.next_int(); type[iatom] += toffset; } @@ -726,6 +732,9 @@ void Molecule::types(char *line) "{}", e.what())); } + for (int i = 0; i < natoms; i++) + if (count[i] == 0) error->all(FLERR,"Invalid Types section in molecule file"); + for (int i = 0; i < natoms; i++) if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes))) error->all(FLERR,"Invalid atom type in molecule file"); @@ -741,6 +750,7 @@ void Molecule::types(char *line) void Molecule::molecules(char *line) { + for (int i = 0; i < natoms; i++) count[i] = 0; try { for (int i = 0; i < natoms; i++) { readline(line); @@ -749,6 +759,7 @@ void Molecule::molecules(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Molecules section in molecule file"); + count[iatom]++; molecule[iatom] = values.next_int(); // molecule[iatom] += moffset; // placeholder for possible molecule offset } @@ -757,6 +768,9 @@ void Molecule::molecules(char *line) "{}", e.what())); } + for (int i = 0; i < natoms; i++) + if (count[i] == 0) error->all(FLERR,"Invalid Molecules section in molecule file"); + for (int i = 0; i < natoms; i++) if (molecule[i] <= 0) error->all(FLERR,"Invalid molecule ID in molecule file"); @@ -801,6 +815,7 @@ void Molecule::fragments(char *line) void Molecule::charges(char *line) { + for (int i = 0; i < natoms; i++) count[i] = 0; try { for (int i = 0; i < natoms; i++) { readline(line); @@ -810,12 +825,16 @@ void Molecule::charges(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Charges section in molecule file"); + count[iatom]++; q[iatom] = values.next_double(); } } catch (TokenizerException &e) { error->one(FLERR, fmt::format("Invalid Charges section in molecule file\n" "{}", e.what())); } + + for (int i = 0; i < natoms; i++) + if (count[i] == 0) error->all(FLERR,"Invalid Charges section in molecule file"); } /* ---------------------------------------------------------------------- @@ -824,6 +843,7 @@ void Molecule::charges(char *line) void Molecule::diameters(char *line) { + for (int i = 0; i < natoms; i++) count[i] = 0; try { maxradius = 0.0; for (int i = 0; i < natoms; i++) { @@ -834,6 +854,7 @@ void Molecule::diameters(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file"); + count[iatom]++; radius[iatom] = values.next_double(); radius[iatom] *= sizescale; radius[iatom] *= 0.5; @@ -844,6 +865,9 @@ void Molecule::diameters(char *line) "{}", e.what())); } + for (int i = 0; i < natoms; i++) + if (count[i] == 0) error->all(FLERR,"Invalid Diameters section in molecule file"); + for (int i = 0; i < natoms; i++) if (radius[i] < 0.0) error->all(FLERR,"Invalid atom diameter in molecule file"); @@ -855,6 +879,7 @@ void Molecule::diameters(char *line) void Molecule::masses(char *line) { + for (int i = 0; i < natoms; i++) count[i] = 0; try { for (int i = 0; i < natoms; i++) { readline(line); @@ -864,6 +889,7 @@ void Molecule::masses(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Masses section in molecule file"); + count[iatom]++; rmass[iatom] = values.next_double(); rmass[iatom] *= sizescale*sizescale*sizescale; } @@ -872,6 +898,9 @@ void Molecule::masses(char *line) "{}", e.what())); } + for (int i = 0; i < natoms; i++) + if (count[i] == 0) error->all(FLERR,"Invalid Masses section in molecule file"); + for (int i = 0; i < natoms; i++) if (rmass[i] <= 0.0) error->all(FLERR,"Invalid atom mass in molecule file"); } @@ -1302,7 +1331,6 @@ void Molecule::special_generate() { int newton_bond = force->newton_bond; tagint atom1,atom2; - int *count = new int[natoms]; // temporary array for special atoms @@ -1388,7 +1416,6 @@ void Molecule::special_generate() } } } - delete[] count; maxspecial = 0; for (int i = 0; i < natoms; i++) From d287e116106bdb77bb3b705f82872a5b8e20acc2 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 14 Nov 2020 16:04:39 -0500 Subject: [PATCH 164/195] clarify docs --- doc/src/molecule.rst | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 06dc010038..01f7e539d0 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -202,8 +202,9 @@ bonds between nuclear cores and Drude electrons in a different manner. Each section is listed below in alphabetic order. The format of each section is described including the number of lines it must contain and rules (if any) for whether it can appear in the data file. For per- -atom sections, entries should be numbered from 1 to Natoms, where -Natoms is the number of atoms in the template. +atom sections, entries should be numbered from 1 to Natoms (where +Natoms is the number of atoms in the template), indicating which atom +(or bond, etc) the entry applies to. ---------- From dd23db9369f9b705d23d51a3172a960053e051dc Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 16 Nov 2020 08:13:33 -0700 Subject: [PATCH 165/195] standardize flags for energy/virial computations in forces --- src/angle.cpp | 11 ++++++++++- src/bond.cpp | 10 +++++++++- src/compute_centroid_stress_atom.cpp | 4 ++-- src/dihedral.cpp | 11 ++++++++++- src/improper.cpp | 11 ++++++++++- src/integrate.cpp | 27 ++++++++++++--------------- src/kspace.cpp | 10 +++++++++- src/min.cpp | 9 +++++---- src/pair.cpp | 24 +++++++++++++++++++++--- src/pair.h | 8 ++++---- src/respa.cpp | 5 +++-- src/verlet.cpp | 9 +++++---- 12 files changed, 100 insertions(+), 39 deletions(-) diff --git a/src/angle.cpp b/src/angle.cpp index 97b2c4c3e1..1994a07c78 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -75,7 +75,16 @@ void Angle::init() /* ---------------------------------------------------------------------- setup for energy, virial computation - see integrate::ev_set() for values of eflag (0-3) and vflag (0-6) + see integrate::ev_set() for bitwise settings of eflag/vflag + set the following flags, values are otherwise 0: + evflag = 1 if any bits of eflag or vflag are set + eflag_global = 1 if ENERGY_GLOBAL bit of eflag set + eflag_atom = 1 if ENERGY_ATOM bit of eflag set + eflag_either = 1 if eflag_global or eflag_atom is set + vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set + vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ void Angle::ev_setup(int eflag, int vflag, int alloc) diff --git a/src/bond.cpp b/src/bond.cpp index 1912d15aa7..ed8cc3dbd6 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -80,7 +80,15 @@ void Bond::init() /* ---------------------------------------------------------------------- setup for energy, virial computation - see integrate::ev_set() for values of eflag (0-3) and vflag (0-6) + see integrate::ev_set() for bitwise settings of eflag/vflag + set the following flags, values are otherwise 0: + evflag = 1 if any bits of eflag or vflag are set + eflag_global = 1 if ENERGY_GLOBAL bit of eflag set + eflag_atom = 1 if ENERGY_ATOM bit of eflag set + eflag_either = 1 if eflag_global or eflag_atom is set + vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom = 1 if VIRIAL_PERATOM or VIRIAL_CENTROID bit of vflag set + vflag_either = 1 if vflag_global or vflag_atom is set ------------------------------------------------------------------------- */ void Bond::ev_setup(int eflag, int vflag, int alloc) diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index d17d402a3d..d4d602ee64 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -126,7 +126,7 @@ void ComputeCentroidStressAtom::init() // check if pair styles support centroid atom stress if (pairflag && force->pair) - if (force->pair->centroidstressflag & 4) + if (force->pair->centroidstressflag == CENTROID_NOTAVAIL) error->all(FLERR, "Pair style does not support compute centroid/stress/atom"); } @@ -178,7 +178,7 @@ void ComputeCentroidStressAtom::compute_peratom() // per-atom virial and per-atom centroid virial are the same for two-body // many-body pair styles not yet implemented if (pairflag && force->pair && force->pair->compute_flag) { - if (force->pair->centroidstressflag & 2) { + if (force->pair->centroidstressflag == CENTROID_AVAIL) { double **cvatom = force->pair->cvatom; for (i = 0; i < npair; i++) for (j = 0; j < 9; j++) diff --git a/src/dihedral.cpp b/src/dihedral.cpp index f778341bfa..f2d1a548c2 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -74,7 +74,16 @@ void Dihedral::init() /* ---------------------------------------------------------------------- setup for energy, virial computation - see integrate::ev_set() for values of eflag (0-3) and vflag (0-6) + see integrate::ev_set() for bitwise settings of eflag/vflag + set the following flags, values are otherwise 0: + evflag = 1 if any bits of eflag or vflag are set + eflag_global = 1 if ENERGY_GLOBAL bit of eflag set + eflag_atom = 1 if ENERGY_ATOM bit of eflag set + eflag_either = 1 if eflag_global or eflag_atom is set + vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set + vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ void Dihedral::ev_setup(int eflag, int vflag, int alloc) diff --git a/src/improper.cpp b/src/improper.cpp index faf9e2fa52..4e481462cf 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -72,7 +72,16 @@ void Improper::init() /* ---------------------------------------------------------------------- setup for energy, virial computation - see integrate::ev_set() for values of eflag (0-3) and vflag (0-6) + see integrate::ev_set() for bitwise settings of eflag/vflag + set the following flags, values are otherwise 0: + evflag = 1 if any bits of eflag or vflag are set + eflag_global = 1 if ENERGY_GLOBAL bit of eflag set + eflag_atom = 1 if ENERGY_ATOM bit of eflag set + eflag_either = 1 if eflag_global or eflag_atom is set + vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set + vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ void Improper::ev_setup(int eflag, int vflag, int alloc) diff --git a/src/integrate.cpp b/src/integrate.cpp index d4060e1a1d..e88182e9cf 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -111,21 +111,18 @@ void Integrate::ev_setup() /* ---------------------------------------------------------------------- set eflag,vflag for current iteration + based on computes that need energy/virial info on this timestep invoke matchstep() on all timestep-dependent computes to clear their arrays - eflag/vflag based on computes that need info on this ntimestep - eflag = 0 = no energy computation - eflag = 1 = global energy only - eflag = 2 = per-atom energy only - eflag = 3 = both global and per-atom energy - vflag = 0 = no virial computation (pressure) - vflag = 1 = global virial with pair portion via sum of pairwise interactions - vflag = 2 = global virial with pair portion via F dot r including ghosts - vflag = 4 = per-atom virial only - vflag = 5 or 6 = both global and per-atom virial - vflag = 8 = per-atom centroid virial only - vflag = 9 or 10 = both global and per-atom centroid virial - vflag = 12 = both per-atom virial and per-atom centroid virial - vflag = 13 or 14 = global, per-atom virial and per-atom centroid virial + eflag: set any or no bits + ENERGY_GLOBAL bit for global energy + ENERGY_ATOM bit for per-atom energy + vflag: set any or no bits, but GLOBAL/FDOTR bit cannot both be set + VIRIAL_PAIR bit for global virial as sum of pairwise terms + VIRIAL_FDOTR bit for global virial via F dot r + VIRIAL_ATOM bit for per-atom virial + VIRIAL_CENTROID bit for per-atom centroid virial + all force components (pair,bond,angle,...,kspace) use eflag/vflag + in their ev_setup() method to set local energy/virial flags ------------------------------------------------------------------------- */ void Integrate::ev_set(bigint ntimestep) @@ -136,7 +133,7 @@ void Integrate::ev_set(bigint ntimestep) int eflag_global = 0; for (i = 0; i < nelist_global; i++) if (elist_global[i]->matchstep(ntimestep)) flag = 1; - if (flag) eflag_global = 1; + if (flag) eflag_global = ENERGY_GLOBAL; flag = 0; int eflag_atom = 0; diff --git a/src/kspace.cpp b/src/kspace.cpp index 16668c137a..79fe10d849 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -214,7 +214,15 @@ void KSpace::pair_check() /* ---------------------------------------------------------------------- setup for energy, virial computation - see integrate::ev_set() for values of eflag (0-3) and vflag (0-6) + see integrate::ev_set() for bitwise settings of eflag/vflag + set the following flags, values are otherwise 0: + evflag = 1 if any bits of eflag or vflag are set + eflag_global = 1 if ENERGY_GLOBAL bit of eflag set + eflag_atom = 1 if ENERGY_ATOM bit of eflag set + eflag_either = 1 if eflag_global or eflag_atom is set + vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + vflag_either = 1 if vflag_global or vflag_atom is set ------------------------------------------------------------------------- */ void KSpace::ev_setup(int eflag, int vflag, int alloc) diff --git a/src/min.cpp b/src/min.cpp index ac711d8900..1db5c8b239 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -144,11 +144,12 @@ void Min::init() requestor = nullptr; // virial_style: - // 1 if computed explicitly by pair->compute via sum over pair interactions - // 2 if computed implicitly by pair->virial_compute via sum over ghost atoms + // VIRIAL_PAIR if computed explicitly in pair via sum over pair interactions + // VIRIAL_FDOTR if computed implicitly in pair by + // virial_fdotr_compute() via sum over ghosts - if (force->newton_pair) virial_style = 2; - else virial_style = 1; + if (force->newton_pair) virial_style = VIRIAL_FDOTR; + else virial_style = VIRIAL_PAIR; // setup lists of computes for global and per-atom PE and pressure diff --git a/src/pair.cpp b/src/pair.cpp index eff9690c70..396f50b09a 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -74,9 +74,10 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) setflag = nullptr; cutsq = nullptr; - ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0; + ewaldflag = pppmflag = msmflag = dispersionflag = + tip4pflag = dipoleflag = spinflag = 0; reinitflag = 1; - centroidstressflag = 4; + centroidstressflag = CENTROID_SAME; // pair_modify settings @@ -776,7 +777,24 @@ void Pair::del_tally_callback(Compute *ptr) /* ---------------------------------------------------------------------- setup for energy, virial computation - see integrate::ev_set() for values of eflag (0-3) and vflag (0-6) + see integrate::ev_set() for bitwise settings of eflag/vflag + set the following flags, values are otherwise 0: + evflag = 1 if any bits of eflag or vflag are set + eflag_global = 1 if ENERGY_GLOBAL bit of eflag set + eflag_atom = 1 if ENERGY_ATOM bit of eflag set + eflag_either = 1 if eflag_global or eflag_atom is set + vflag_global = 1 if VIRIAL_PAIR bit of vflag set + vflag_global = 2 if VIRIAL_FDOTR bit of vflag set + vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + vflag_atom = 1 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag != CENTROID_AVAIL + cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag = CENTROID_AVAIL + vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set + centroidstressflag is set by the pair style to one of these values: + CENTROID_SAME = same as two-body stress + CENTROID_AVAIL = different and implemented + CENTROID_NOTAVAIL = different but not yet implemented ------------------------------------------------------------------------- */ void Pair::ev_setup(int eflag, int vflag, int alloc) diff --git a/src/pair.h b/src/pair.h index ace233539f..5f931cea54 100644 --- a/src/pair.h +++ b/src/pair.h @@ -68,10 +68,10 @@ class Pair : protected Pointers { int spinflag; // 1 if compatible with spin solver int reinitflag; // 1 if compatible with fix adapt and alike - int centroidstressflag; // compatibility with centroid atomic stress - // 1 if same as two-body atomic stress - // 2 if implemented and different from two-body - // 4 if not compatible/implemented + int centroidstressflag; // centroid atomic compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented int tail_flag; // pair_modify flag for LJ tail correction double etail,ptail; // energy/pressure tail corrections diff --git a/src/respa.cpp b/src/respa.cpp index dcabcb11ef..aebee0f6eb 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -311,9 +311,10 @@ void Respa::init() if (force->pair && force->pair->respa_enable == 0) error->all(FLERR,"Pair style does not support rRESPA inner/middle/outer"); - // virial_style = 1 (explicit) since never computed implicitly like Verlet + // virial_style = VIRIAL_PAIR (explicit) + // since never computed implicitly with virial_fdotr_compute() like Verlet - virial_style = 1; + virial_style = VIRIAL_PAIR; // setup lists of computes for global and per-atom PE and pressure diff --git a/src/verlet.cpp b/src/verlet.cpp index 3d20a771f4..5e53daafbb 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -54,11 +54,12 @@ void Verlet::init() error->warning(FLERR,"No fixes defined, atoms won't move"); // virial_style: - // 1 if computed explicitly by pair->compute via sum over pair interactions - // 2 if computed implicitly by pair->virial_fdotr_compute via sum over ghosts + // VIRIAL_PAIR if computed explicitly in pair via sum over pair interactions + // VIRIAL_FDOTR if computed implicitly in pair by + // virial_fdotr_compute() via sum over ghosts - if (force->newton_pair) virial_style = 2; - else virial_style = 1; + if (force->newton_pair) virial_style = VIRIAL_FDOTR; + else virial_style = VIRIAL_PAIR; // setup lists of computes for global and per-atom PE and pressure From f3bc76d6a47120212aa80155fd03fcd078737a82 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 16 Nov 2020 10:35:42 -0500 Subject: [PATCH 166/195] Add CENTROID enum and rename some constants --- src/force.h | 12 +++++++++--- src/pair.cpp | 8 ++++---- 2 files changed, 13 insertions(+), 7 deletions(-) diff --git a/src/force.h b/src/force.h index a43eaaddf9..f213200cf4 100644 --- a/src/force.h +++ b/src/force.h @@ -29,17 +29,23 @@ namespace LAMMPS_NS { enum { ENERGY_NONE = 0x00, ENERGY_GLOBAL = 0x01, - ENERGY_PERATOM = 0x02 + ENERGY_ATOM = 0x02 }; enum { VIRIAL_NONE = 0x00, - VIRIAL_TALLY = 0x01, + VIRIAL_PAIR = 0x01, VIRIAL_FDOTR = 0x02, - VIRIAL_PERATOM = 0x04, + VIRIAL_ATOM = 0x04, VIRIAL_CENTROID = 0x08 }; +enum { + CENTROID_SAME = 0x00, + CENTROID_AVAIL = 0x01, + CENTROID_NOTAVAIL = 0x02 +}; + class Force : protected Pointers { public: double boltz; // Boltzmann constant (eng/degree-K) diff --git a/src/pair.cpp b/src/pair.cpp index 396f50b09a..ca738c46e7 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -785,7 +785,7 @@ void Pair::del_tally_callback(Compute *ptr) eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR bit of vflag set vflag_global = 2 if VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + vflag_atom = 1 if VIRIAL_ATOM bit of vflag set vflag_atom = 1 if VIRIAL_CENTROID bit of vflag set and centroidstressflag != CENTROID_AVAIL cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set @@ -805,10 +805,10 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) eflag_either = eflag; eflag_global = eflag & ENERGY_GLOBAL; - eflag_atom = eflag & ENERGY_PERATOM; + eflag_atom = eflag & ENERGY_ATOM; - vflag_global = vflag & (VIRIAL_TALLY | VIRIAL_FDOTR); - vflag_atom = vflag & VIRIAL_PERATOM; + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + vflag_atom = vflag & VIRIAL_ATOM; cvflag_atom = 0; if (vflag & VIRIAL_CENTROID) { From c0f3697d9eea3f8e6f4e21aeb78b5136f8ad0807 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 16 Nov 2020 10:51:56 -0500 Subject: [PATCH 167/195] Undo value changes for CENTROID constants --- src/force.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/force.h b/src/force.h index f213200cf4..9be26bd2a7 100644 --- a/src/force.h +++ b/src/force.h @@ -41,9 +41,9 @@ enum { }; enum { - CENTROID_SAME = 0x00, - CENTROID_AVAIL = 0x01, - CENTROID_NOTAVAIL = 0x02 + CENTROID_SAME = 0x01, + CENTROID_AVAIL = 0x02, + CENTROID_NOTAVAIL = 0x04 }; class Force : protected Pointers { From 1ba9dd743574d565fbd4ae5db7b93decceb245b0 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 16 Nov 2020 11:01:31 -0500 Subject: [PATCH 168/195] Apply CENTROID_* constants --- src/CLASS2/pair_lj_class2.cpp | 2 +- src/CLASS2/pair_lj_class2_coul_cut.cpp | 2 +- src/PYTHON/pair_python.cpp | 2 +- src/USER-FEP/pair_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_class2_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_soft.cpp | 2 +- src/pair.cpp | 4 ++-- src/pair_beck.cpp | 2 +- src/pair_buck.cpp | 2 +- src/pair_buck_coul_cut.cpp | 2 +- src/pair_coul_cut.cpp | 2 +- src/pair_coul_dsf.cpp | 2 +- src/pair_coul_wolf.cpp | 2 +- src/pair_hybrid.cpp | 6 +++--- src/pair_lj_cubic.cpp | 2 +- src/pair_lj_cut.cpp | 2 +- src/pair_lj_cut_coul_cut.cpp | 2 +- src/pair_lj_cut_coul_dsf.cpp | 2 +- src/pair_lj_cut_coul_wolf.cpp | 2 +- src/pair_lj_expand.cpp | 2 +- src/pair_lj_gromacs_coul_gromacs.cpp | 2 +- src/pair_lj_smooth.cpp | 2 +- src/pair_lj_smooth_linear.cpp | 2 +- src/pair_morse.cpp | 2 +- src/pair_ufm.cpp | 2 +- 27 files changed, 30 insertions(+), 30 deletions(-) diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 79e0c02fd7..3727b17493 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -35,7 +35,7 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp) { respa_enable = 1; writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index c27dd0aee3..a767b70e82 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -33,7 +33,7 @@ using namespace MathConst; PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp index ab726c8a28..eb54d1d4e5 100644 --- a/src/PYTHON/pair_python.cpp +++ b/src/PYTHON/pair_python.cpp @@ -41,7 +41,7 @@ PairPython::PairPython(LAMMPS *lmp) : Pair(lmp) { one_coeff = 1; reinitflag = 0; cut_global = 0.0; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; py_potential = nullptr; skip_types = nullptr; diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp index 3540fb0504..0928e18d6a 100644 --- a/src/USER-FEP/pair_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_coul_cut_soft.cpp @@ -33,7 +33,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PairCoulCutSoft::PairCoulCutSoft(LAMMPS *lmp) : Pair(lmp) { - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp index 7e9f210905..8b462b0ac7 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp @@ -33,7 +33,7 @@ using namespace MathConst; PairLJClass2CoulCutSoft::PairLJClass2CoulCutSoft(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp index 716bf890cf..df8d1aaab6 100644 --- a/src/USER-FEP/pair_lj_class2_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_soft.cpp @@ -32,7 +32,7 @@ using namespace MathConst; PairLJClass2Soft::PairLJClass2Soft(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp index f776944ee3..f69ea9a5d9 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp @@ -37,7 +37,7 @@ using namespace MathConst; PairLJCutCoulCutSoft::PairLJCutCoulCutSoft(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index 6d292acbb3..c3574746e2 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -43,7 +43,7 @@ PairLJCutSoft::PairLJCutSoft(LAMMPS *lmp) : Pair(lmp) respa_enable = 1; writedata = 1; allocated = 0; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair.cpp b/src/pair.cpp index ca738c46e7..0627939eff 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -812,13 +812,13 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) cvflag_atom = 0; if (vflag & VIRIAL_CENTROID) { - if (centroidstressflag & 2) { + if (centroidstressflag & CENTROID_AVAIL) { cvflag_atom = 1; } else { vflag_atom = 1; } // extra check, because both bits might be set - if (centroidstressflag & 1) vflag_atom = 1; + if (centroidstressflag & CENTROID_SAME) vflag_atom = 1; } vflag_either = vflag_global || vflag_atom; diff --git a/src/pair_beck.cpp b/src/pair_beck.cpp index bfd39a56e5..6a5875e59b 100644 --- a/src/pair_beck.cpp +++ b/src/pair_beck.cpp @@ -33,7 +33,7 @@ using namespace MathSpecial; /* ---------------------------------------------------------------------- */ PairBeck::PairBeck(LAMMPS *lmp) : Pair(lmp) { - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 1954ae2891..d829495495 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -32,7 +32,7 @@ using namespace MathConst; PairBuck::PairBuck(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index 0940a3232a..65925f0b33 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -36,7 +36,7 @@ using namespace MathConst; PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index c50cc75c0c..a3653920be 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -29,7 +29,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) { - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index 889f2757aa..f9be4eac96 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -44,7 +44,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ PairCoulDSF::PairCoulDSF(LAMMPS *lmp) : Pair(lmp) { - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index df22b5a67d..57acf90153 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -36,7 +36,7 @@ using namespace MathConst; PairCoulWolf::PairCoulWolf(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; // NOTE: single() method below is not yet correct - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 8e69deb21a..1c3ef45307 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -45,7 +45,7 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp), // assume pair hybrid always supports centroid atomic stress, // so that cflag_atom gets set when needed - centroidstressflag = 2; + centroidstressflag = CENTROID_AVAIL; } /* ---------------------------------------------------------------------- */ @@ -168,7 +168,7 @@ void PairHybrid::compute(int eflag, int vflag) if (cvflag_atom) { n = atom->nlocal; if (force->newton_pair) n += atom->nghost; - if (styles[m]->centroidstressflag & 2) { + if (styles[m]->centroidstressflag & CENTROID_AVAIL) { double **cvatom_substyle = styles[m]->cvatom; for (i = 0; i < n; i++) for (j = 0; j < 9; j++) @@ -401,7 +401,7 @@ void PairHybrid::flags() if (styles[m]->dispersionflag) dispersionflag = 1; if (styles[m]->tip4pflag) tip4pflag = 1; if (styles[m]->compute_flag) compute_flag = 1; - if (styles[m]->centroidstressflag & 4) centroidstressflag |= 4; + if (styles[m]->centroidstressflag & CENTROID_NOTAVAIL) centroidstressflag |= CENTROID_NOTAVAIL; } single_enable = (single_enable == nstyles) ? 1 : 0; respa_enable = (respa_enable == nstyles) ? 1 : 0; diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index 73e99d5ff8..5dd64ff6ae 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -33,7 +33,7 @@ using namespace PairLJCubicConstants; /* ---------------------------------------------------------------------- */ PairLJCubic::PairLJCubic(LAMMPS *lmp) : Pair(lmp) { - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index cdd9167b65..c68c106156 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -41,7 +41,7 @@ PairLJCut::PairLJCut(LAMMPS *lmp) : Pair(lmp) { respa_enable = 1; writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index 2b164ede1d..97e26e78b8 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -33,7 +33,7 @@ using namespace MathConst; PairLJCutCoulCut::PairLJCutCoulCut(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index d1989ba020..7d238aa720 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -46,7 +46,7 @@ using namespace MathConst; PairLJCutCoulDSF::PairLJCutCoulDSF(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp index 540cb5c959..0b9a3abce1 100644 --- a/src/pair_lj_cut_coul_wolf.cpp +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -37,7 +37,7 @@ PairLJCutCoulWolf::PairLJCutCoulWolf(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index 6cb13f7390..d22d7335db 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -32,7 +32,7 @@ using namespace MathConst; PairLJExpand::PairLJExpand(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index 30dc5b67fd..f9726dc3d3 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -34,7 +34,7 @@ using namespace LAMMPS_NS; PairLJGromacsCoulGromacs::PairLJGromacsCoulGromacs(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index b6d4526f77..9f51627a19 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -33,7 +33,7 @@ using namespace LAMMPS_NS; PairLJSmooth::PairLJSmooth(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 2b494b14e7..6c7d678842 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -32,7 +32,7 @@ using namespace LAMMPS_NS; PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) { single_hessian_enable = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index 3ec3db1e2b..08247c51d4 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -30,7 +30,7 @@ using namespace LAMMPS_NS; PairMorse::PairMorse(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp index 45dcf3fbe2..ec570c0119 100644 --- a/src/pair_ufm.cpp +++ b/src/pair_ufm.cpp @@ -36,7 +36,7 @@ using namespace LAMMPS_NS; PairUFM::PairUFM(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = 1; + centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ From 5ce536f2e9510c76d1cd70a2295d1a520499e505 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 16 Nov 2020 11:03:18 -0500 Subject: [PATCH 169/195] Update constant names --- src/angle.cpp | 2 +- src/bond.cpp | 2 +- src/dihedral.cpp | 2 +- src/improper.cpp | 2 +- src/integrate.cpp | 4 ++-- src/kspace.cpp | 2 +- 6 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/angle.cpp b/src/angle.cpp index 1994a07c78..75925b7b94 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -82,7 +82,7 @@ void Angle::init() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + vflag_atom = 1 if VIRIAL_ATOM bit of vflag set cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ diff --git a/src/bond.cpp b/src/bond.cpp index ed8cc3dbd6..f29d9c8b5a 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -87,7 +87,7 @@ void Bond::init() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_PERATOM or VIRIAL_CENTROID bit of vflag set + vflag_atom = 1 if VIRIAL_ATOM or VIRIAL_CENTROID bit of vflag set vflag_either = 1 if vflag_global or vflag_atom is set ------------------------------------------------------------------------- */ diff --git a/src/dihedral.cpp b/src/dihedral.cpp index f2d1a548c2..f7e9f9fb4a 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -81,7 +81,7 @@ void Dihedral::init() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + vflag_atom = 1 if VIRIAL_ATOM bit of vflag set cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ diff --git a/src/improper.cpp b/src/improper.cpp index 4e481462cf..f1accf25c7 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -79,7 +79,7 @@ void Improper::init() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + vflag_atom = 1 if VIRIAL_ATOM bit of vflag set cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ diff --git a/src/integrate.cpp b/src/integrate.cpp index e88182e9cf..8b8f607e00 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -139,7 +139,7 @@ void Integrate::ev_set(bigint ntimestep) int eflag_atom = 0; for (i = 0; i < nelist_atom; i++) if (elist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) eflag_atom = ENERGY_PERATOM; + if (flag) eflag_atom = ENERGY_ATOM; if (eflag_global) update->eflag_global = ntimestep; if (eflag_atom) update->eflag_atom = ntimestep; @@ -155,7 +155,7 @@ void Integrate::ev_set(bigint ntimestep) int vflag_atom = 0; for (i = 0; i < nvlist_atom; i++) if (vlist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) vflag_atom = VIRIAL_PERATOM; + if (flag) vflag_atom = VIRIAL_ATOM; flag = 0; int cvflag_atom = 0; diff --git a/src/kspace.cpp b/src/kspace.cpp index 79fe10d849..9ca35b9e72 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -221,7 +221,7 @@ void KSpace::pair_check() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_PERATOM bit of vflag set + vflag_atom = 1 if VIRIAL_ATOM bit of vflag set vflag_either = 1 if vflag_global or vflag_atom is set ------------------------------------------------------------------------- */ From 746655ed2ec5c458ae099c6408dbe4f96f7944fa Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 16 Nov 2020 11:52:42 -0500 Subject: [PATCH 170/195] Undo more changes to make values match new constants --- src/compute_centroid_stress_atom.cpp | 4 ++-- src/pair.cpp | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index d4d602ee64..35633d5e4d 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -126,7 +126,7 @@ void ComputeCentroidStressAtom::init() // check if pair styles support centroid atom stress if (pairflag && force->pair) - if (force->pair->centroidstressflag == CENTROID_NOTAVAIL) + if (force->pair->centroidstressflag & CENTROID_NOTAVAIL) error->all(FLERR, "Pair style does not support compute centroid/stress/atom"); } @@ -178,7 +178,7 @@ void ComputeCentroidStressAtom::compute_peratom() // per-atom virial and per-atom centroid virial are the same for two-body // many-body pair styles not yet implemented if (pairflag && force->pair && force->pair->compute_flag) { - if (force->pair->centroidstressflag == CENTROID_AVAIL) { + if (force->pair->centroidstressflag & CENTROID_AVAIL) { double **cvatom = force->pair->cvatom; for (i = 0; i < npair; i++) for (j = 0; j < 9; j++) diff --git a/src/pair.cpp b/src/pair.cpp index 0627939eff..470c147798 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -77,7 +77,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0; reinitflag = 1; - centroidstressflag = CENTROID_SAME; + centroidstressflag = CENTROID_NOTAVAIL; // pair_modify settings From 145d688fa4cdf38b72454fcee959eb6251243a44 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 16 Nov 2020 15:09:17 -0500 Subject: [PATCH 171/195] clairfy docs --- doc/src/molecule.rst | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 01f7e539d0..b86983766d 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -204,7 +204,9 @@ section is described including the number of lines it must contain and rules (if any) for whether it can appear in the data file. For per- atom sections, entries should be numbered from 1 to Natoms (where Natoms is the number of atoms in the template), indicating which atom -(or bond, etc) the entry applies to. +(or bond, etc) the entry applies to. Per-atom sections need to +include a setting for every atom, but the atoms can be listed in any +order. ---------- From 251dcdf8a20a9aad519dc6ac8064286e50bd3b9e Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 16 Nov 2020 15:33:15 -0500 Subject: [PATCH 172/195] Make use of ENERGY_ and VIRIAL_ constants --- src/KOKKOS/pair_hybrid_kokkos.cpp | 12 +-- src/KOKKOS/pair_reaxc_kokkos.cpp | 8 +- src/USER-INTEL/intel_preprocess.h | 4 +- src/USER-INTEL/pair_buck_coul_cut_intel.cpp | 2 +- src/USER-INTEL/pair_buck_intel.cpp | 2 +- src/USER-INTEL/pair_dpd_intel.cpp | 2 +- src/USER-INTEL/pair_eam_intel.cpp | 2 +- src/USER-INTEL/pair_gayberne_intel.cpp | 2 +- .../pair_lj_charmm_coul_charmm_intel.cpp | 2 +- .../pair_lj_charmm_coul_long_intel.cpp | 2 +- .../pair_lj_cut_coul_long_intel.cpp | 2 +- src/USER-INTEL/pair_lj_cut_intel.cpp | 2 +- src/USER-OMP/thr_omp.cpp | 90 +++++++++---------- src/angle.cpp | 10 +-- src/bond.cpp | 8 +- src/dihedral.cpp | 10 +-- src/fix.cpp | 12 +-- src/improper.cpp | 10 +-- src/kspace.cpp | 8 +- src/min.cpp | 8 +- src/pair_hybrid.cpp | 16 ++-- 21 files changed, 108 insertions(+), 106 deletions(-) diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index d4888883b0..0d28e4a15d 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -64,23 +64,23 @@ void PairHybridKokkos::compute(int eflag, int vflag) int i,j,m,n; // if no_virial_fdotr_compute is set and global component of - // incoming vflag = 2, then - // reset vflag as if global component were 1 + // incoming vflag = VIRIAL_FDOTR, then + // reset vflag as if global component were VIRIAL_PAIR // necessary since one or more sub-styles cannot compute virial as F dot r int neighflag = lmp->kokkos->neighflag; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; + if (no_virial_fdotr_compute && vflag & VIRIAL_FDOTR) vflag = VIRIAL_PAIR | (vflag & ~VIRIAL_FDOTR); ev_init(eflag,vflag); - // check if global component of incoming vflag = 2 - // if so, reset vflag passed to substyle as if it were 0 + // check if global component of incoming vflag = VIRIAL_FDOTR + // if so, reset vflag passed to substyle as if it were VIRIAL_NONE // necessary so substyle will not invoke virial_fdotr_compute() int vflag_substyle; - if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4; + if (vflag & VIRIAL_FDOTR) vflag_substyle = VIRIAL_NONE | (vflag & ~VIRIAL_FDOTR); else vflag_substyle = vflag; double *saved_special = save_special(); diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 12d4c3924a..b281897b0d 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -3640,12 +3640,12 @@ void PairReaxCKokkos::ev_setup(int eflag, int vflag, int) evflag = 1; eflag_either = eflag; - eflag_global = eflag % 2; - eflag_atom = eflag / 2; + eflag_global = eflag & ENERGY_GLOBAL; + eflag_atom = eflag & ENERGY_ATOM; vflag_either = vflag; - vflag_global = vflag % 4; - vflag_atom = vflag / 4; + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + vflag_atom = vflag / 4; // TODO // reallocate per-atom arrays if necessary diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h index 3e547b58a0..3c285871cf 100644 --- a/src/USER-INTEL/intel_preprocess.h +++ b/src/USER-INTEL/intel_preprocess.h @@ -502,7 +502,7 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR, acc_t *f_scalar = &f_start[0].x; \ int f_stride4 = f_stride * 4; \ int t; \ - if (vflag == 2) t = 4; else t = 1; \ + if (vflag == VIRIAL_FDOTR) t = 4; else t = 1; \ acc_t *f_scalar2 = f_scalar + f_stride4 * t; \ for ( ; t < nthreads; t++) { \ _use_simd_pragma("vector aligned") \ @@ -512,7 +512,7 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR, f_scalar2 += f_stride4; \ } \ \ - if (vflag == 2) { \ + if (vflag == VIRIAL_FDOTR) { \ int nt_min = MIN(4,nthreads); \ IP_PRE_fdotr_acc_force_l5(iifrom, iito, minlocal, nt_min, f_start, \ f_stride, pos, ov0, ov1, ov2, ov3, ov4, \ diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp index 80993f212e..3da131684c 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp @@ -245,7 +245,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag, fxtmp = fytmp = fztmp = (acc_t)0; if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0; if (NEWTON_PAIR == 0) - if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; + if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; #if defined(LMP_SIMD_COMPILER) #pragma vector aligned diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp index 95b37796ba..afa9b448b5 100644 --- a/src/USER-INTEL/pair_buck_intel.cpp +++ b/src/USER-INTEL/pair_buck_intel.cpp @@ -227,7 +227,7 @@ void PairBuckIntel::eval(const int offload, const int vflag, fxtmp = fytmp = fztmp = (acc_t)0; if (EFLAG) fwtmp = sevdwl = (acc_t)0; if (NEWTON_PAIR == 0) - if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; + if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; #if defined(LMP_SIMD_COMPILER) #pragma vector aligned diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp index 5adcb4c6ea..a0a71e4a37 100644 --- a/src/USER-INTEL/pair_dpd_intel.cpp +++ b/src/USER-INTEL/pair_dpd_intel.cpp @@ -265,7 +265,7 @@ void PairDPDIntel::eval(const int offload, const int vflag, fxtmp = fytmp = fztmp = (acc_t)0; if (EFLAG) fwtmp = sevdwl = (acc_t)0; if (NEWTON_PAIR == 0) - if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; + if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; if (rngi + jnum > rng_size) { #ifdef LMP_USE_MKL_RNG diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp index 6ebd7abe3d..a25d588ecf 100644 --- a/src/USER-INTEL/pair_eam_intel.cpp +++ b/src/USER-INTEL/pair_eam_intel.cpp @@ -481,7 +481,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, fxtmp = fytmp = fztmp = (acc_t)0; if (EFLAG) fwtmp = sevdwl = (acc_t)0; if (NEWTON_PAIR == 0) - if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; + if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; int ej = 0; #if defined(LMP_SIMD_COMPILER) diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp index a9aa00340e..c34c6965de 100644 --- a/src/USER-INTEL/pair_gayberne_intel.cpp +++ b/src/USER-INTEL/pair_gayberne_intel.cpp @@ -399,7 +399,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag, if (EFLAG) fwtmp = sevdwl = (acc_t)0.0; if (NEWTON_PAIR == 0) - if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; + if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0.0; bool multiple_forms = false; int packed_j = 0; diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp index bf55a53981..8f4dba4a24 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -265,7 +265,7 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag, fxtmp = fytmp = fztmp = (acc_t)0; if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0; if (NEWTON_PAIR == 0) - if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; + if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; int ej = 0; #if defined(LMP_SIMD_COMPILER) diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp index 2f375fd08c..ffed4853ba 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -282,7 +282,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag, fxtmp = fytmp = fztmp = (acc_t)0; if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0; if (NEWTON_PAIR == 0) - if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; + if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; int ej = 0; #if defined(LMP_SIMD_COMPILER) diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp index fa3cfd7bc3..c1d85ad37f 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp @@ -275,7 +275,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag, fxtmp = fytmp = fztmp = (acc_t)0; if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0; if (NEWTON_PAIR == 0) - if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; + if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; int ej = 0; #if defined(LMP_SIMD_COMPILER) diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp index 426abb7660..8697a4f548 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_intel.cpp @@ -233,7 +233,7 @@ void PairLJCutIntel::eval(const int offload, const int vflag, fxtmp = fytmp = fztmp = (acc_t)0; if (EFLAG) fwtmp = sevdwl = (acc_t)0; if (NEWTON_PAIR == 0) - if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; + if (vflag == VIRIAL_PAIR) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0; #if defined(LMP_SIMD_COMPILER) #pragma vector aligned nog2s diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp index 0a8611707b..e590aedc87 100644 --- a/src/USER-OMP/thr_omp.cpp +++ b/src/USER-OMP/thr_omp.cpp @@ -70,20 +70,20 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom, if (tid == 0) thr_error = 0; if (thr_style & THR_PAIR) { - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { thr->eatom_pair = eatom + tid*nall; if (nall > 0) memset(&(thr->eatom_pair[0]),0,nall*sizeof(double)); } // per-atom virial and per-atom centroid virial are the same for two-body // many-body pair styles not yet implemented - if (vflag & 12) { + if (vflag & (VIRIAL_ATOM | VIRIAL_CENTROID)) { thr->vatom_pair = vatom + tid*nall; if (nall > 0) memset(&(thr->vatom_pair[0][0]),0,nall*6*sizeof(double)); } // check cvatom_pair, because can't access centroidstressflag - if ((vflag & 8) && cvatom) { + if ((vflag & VIRIAL_CENTROID) && cvatom) { thr->cvatom_pair = cvatom + tid*nall; if (nall > 0) memset(&(thr->cvatom_pair[0][0]),0,nall*9*sizeof(double)); @@ -94,13 +94,13 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom, } if (thr_style & THR_BOND) { - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { thr->eatom_bond = eatom + tid*nall; if (nall > 0) memset(&(thr->eatom_bond[0]),0,nall*sizeof(double)); } // per-atom virial and per-atom centroid virial are the same for bonds - if (vflag & 12) { + if (vflag & (VIRIAL_ATOM | VIRIAL_CENTROID)) { thr->vatom_bond = vatom + tid*nall; if (nall > 0) memset(&(thr->vatom_bond[0][0]),0,nall*6*sizeof(double)); @@ -108,17 +108,17 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom, } if (thr_style & THR_ANGLE) { - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { thr->eatom_angle = eatom + tid*nall; if (nall > 0) memset(&(thr->eatom_angle[0]),0,nall*sizeof(double)); } - if (vflag & 4) { + if (vflag & VIRIAL_ATOM) { thr->vatom_angle = vatom + tid*nall; if (nall > 0) memset(&(thr->vatom_angle[0][0]),0,nall*6*sizeof(double)); } - if (vflag & 8) { + if (vflag & VIRIAL_CENTROID) { thr->cvatom_angle = cvatom + tid*nall; if (nall > 0) memset(&(thr->cvatom_angle[0][0]),0,nall*9*sizeof(double)); @@ -126,17 +126,17 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom, } if (thr_style & THR_DIHEDRAL) { - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { thr->eatom_dihed = eatom + tid*nall; if (nall > 0) memset(&(thr->eatom_dihed[0]),0,nall*sizeof(double)); } - if (vflag & 4) { + if (vflag & VIRIAL_ATOM) { thr->vatom_dihed = vatom + tid*nall; if (nall > 0) memset(&(thr->vatom_dihed[0][0]),0,nall*6*sizeof(double)); } - if (vflag & 8) { + if (vflag & VIRIAL_CENTROID) { thr->cvatom_dihed = cvatom + tid*nall; if (nall > 0) memset(&(thr->cvatom_dihed[0][0]),0,nall*9*sizeof(double)); @@ -144,17 +144,17 @@ void ThrOMP::ev_setup_thr(int eflag, int vflag, int nall, double *eatom, } if (thr_style & THR_IMPROPER) { - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { thr->eatom_imprp = eatom + tid*nall; if (nall > 0) memset(&(thr->eatom_imprp[0]),0,nall*sizeof(double)); } - if (vflag & 4) { + if (vflag & VIRIAL_ATOM) { thr->vatom_imprp = vatom + tid*nall; if (nall > 0) memset(&(thr->vatom_imprp[0][0]),0,nall*6*sizeof(double)); } - if (vflag & 8) { + if (vflag & VIRIAL_CENTROID) { thr->cvatom_imprp = cvatom + tid*nall; if (nall > 0) memset(&(thr->cvatom_imprp[0][0]),0,nall*9*sizeof(double)); @@ -222,29 +222,29 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, #pragma omp critical #endif { - if (eflag & 1) { + if (eflag & ENERGY_GLOBAL) { pair->eng_vdwl += thr->eng_vdwl; pair->eng_coul += thr->eng_coul; thr->eng_vdwl = 0.0; thr->eng_coul = 0.0; } - if (vflag & 3) + if (vflag & (VIRIAL_PAIR | VIRIAL_FDOTR)) for (int i=0; i < 6; ++i) { pair->virial[i] += thr->virial_pair[i]; thr->virial_pair[i] = 0.0; } } - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { data_reduce_thr(&(pair->eatom[0]), nall, nthreads, 1, tid); } // per-atom virial and per-atom centroid virial are the same for two-body // many-body pair styles not yet implemented - if (vflag & 12) { + if (vflag & (VIRIAL_ATOM | VIRIAL_CENTROID)) { data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid); } // check cvatom_pair, because can't access centroidstressflag - if ((vflag & 8) && thr->cvatom_pair) { + if ((vflag & VIRIAL_CENTROID) && thr->cvatom_pair) { data_reduce_thr(&(pair->cvatom[0][0]), nall, nthreads, 9, tid); } } @@ -259,12 +259,12 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, #pragma omp critical #endif { - if (eflag & 1) { + if (eflag & ENERGY_GLOBAL) { bond->energy += thr->eng_bond; thr->eng_bond = 0.0; } - if (vflag & 3) { + if (vflag & (VIRIAL_PAIR | VIRIAL_FDOTR)) { for (int i=0; i < 6; ++i) { bond->virial[i] += thr->virial_bond[i]; thr->virial_bond[i] = 0.0; @@ -272,11 +272,11 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, } } - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { data_reduce_thr(&(bond->eatom[0]), nall, nthreads, 1, tid); } // per-atom virial and per-atom centroid virial are the same for bonds - if (vflag & 12) { + if (vflag & (VIRIAL_ATOM | VIRIAL_CENTROID)) { data_reduce_thr(&(bond->vatom[0][0]), nall, nthreads, 6, tid); } @@ -291,12 +291,12 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, #pragma omp critical #endif { - if (eflag & 1) { + if (eflag & ENERGY_GLOBAL) { angle->energy += thr->eng_angle; thr->eng_angle = 0.0; } - if (vflag & 3) { + if (vflag & (VIRIAL_PAIR | VIRIAL_FDOTR)) { for (int i=0; i < 6; ++i) { angle->virial[i] += thr->virial_angle[i]; thr->virial_angle[i] = 0.0; @@ -304,13 +304,13 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, } } - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { data_reduce_thr(&(angle->eatom[0]), nall, nthreads, 1, tid); } - if (vflag & 4) { + if (vflag & VIRIAL_ATOM) { data_reduce_thr(&(angle->vatom[0][0]), nall, nthreads, 6, tid); } - if (vflag & 8) { + if (vflag & VIRIAL_CENTROID) { data_reduce_thr(&(angle->cvatom[0][0]), nall, nthreads, 9, tid); } @@ -325,12 +325,12 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, #pragma omp critical #endif { - if (eflag & 1) { + if (eflag & ENERGY_GLOBAL) { dihedral->energy += thr->eng_dihed; thr->eng_dihed = 0.0; } - if (vflag & 3) { + if (vflag & (VIRIAL_PAIR | VIRIAL_FDOTR)) { for (int i=0; i < 6; ++i) { dihedral->virial[i] += thr->virial_dihed[i]; thr->virial_dihed[i] = 0.0; @@ -338,13 +338,13 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, } } - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { data_reduce_thr(&(dihedral->eatom[0]), nall, nthreads, 1, tid); } - if (vflag & 4) { + if (vflag & VIRIAL_ATOM) { data_reduce_thr(&(dihedral->vatom[0][0]), nall, nthreads, 6, tid); } - if (vflag & 8) { + if (vflag & VIRIAL_CENTROID) { data_reduce_thr(&(dihedral->cvatom[0][0]), nall, nthreads, 9, tid); } @@ -360,7 +360,7 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, #pragma omp critical #endif { - if (eflag & 1) { + if (eflag & ENERGY_GLOBAL) { dihedral->energy += thr->eng_dihed; pair->eng_vdwl += thr->eng_vdwl; pair->eng_coul += thr->eng_coul; @@ -369,7 +369,7 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, thr->eng_coul = 0.0; } - if (vflag & 3) { + if (vflag & (VIRIAL_PAIR | VIRIAL_FDOTR)) { for (int i=0; i < 6; ++i) { dihedral->virial[i] += thr->virial_dihed[i]; pair->virial[i] += thr->virial_pair[i]; @@ -379,23 +379,23 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, } } - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { data_reduce_thr(&(dihedral->eatom[0]), nall, nthreads, 1, tid); data_reduce_thr(&(pair->eatom[0]), nall, nthreads, 1, tid); } - if (vflag & 4) { + if (vflag & VIRIAL_ATOM) { data_reduce_thr(&(dihedral->vatom[0][0]), nall, nthreads, 6, tid); } - if (vflag & 8) { + if (vflag & VIRIAL_CENTROID) { data_reduce_thr(&(dihedral->cvatom[0][0]), nall, nthreads, 9, tid); } // per-atom virial and per-atom centroid virial are the same for two-body // many-body pair styles not yet implemented - if (vflag & 12) { + if (vflag & (VIRIAL_ATOM | VIRIAL_CENTROID)) { data_reduce_thr(&(pair->vatom[0][0]), nall, nthreads, 6, tid); } // check cvatom_pair, because can't access centroidstressflag - if ((vflag & 8) && thr->cvatom_pair) { + if ((vflag & VIRIAL_CENTROID) && thr->cvatom_pair) { data_reduce_thr(&(pair->cvatom[0][0]), nall, nthreads, 9, tid); } } @@ -409,12 +409,12 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, #pragma omp critical #endif { - if (eflag & 1) { + if (eflag & ENERGY_GLOBAL) { improper->energy += thr->eng_imprp; thr->eng_imprp = 0.0; } - if (vflag & 3) { + if (vflag & (VIRIAL_PAIR | VIRIAL_FDOTR)) { for (int i=0; i < 6; ++i) { improper->virial[i] += thr->virial_imprp[i]; thr->virial_imprp[i] = 0.0; @@ -422,13 +422,13 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag, } } - if (eflag & 2) { + if (eflag & ENERGY_ATOM) { data_reduce_thr(&(improper->eatom[0]), nall, nthreads, 1, tid); } - if (vflag & 4) { + if (vflag & VIRIAL_ATOM) { data_reduce_thr(&(improper->vatom[0][0]), nall, nthreads, 6, tid); } - if (vflag & 8) { + if (vflag & VIRIAL_CENTROID) { data_reduce_thr(&(improper->cvatom[0][0]), nall, nthreads, 9, tid); } diff --git a/src/angle.cpp b/src/angle.cpp index 75925b7b94..83f5431683 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -94,12 +94,12 @@ void Angle::ev_setup(int eflag, int vflag, int alloc) evflag = 1; eflag_either = eflag; - eflag_global = eflag % 2; - eflag_atom = eflag / 2; + eflag_global = eflag & ENERGY_GLOBAL; + eflag_atom = eflag & ENERGY_ATOM; - vflag_global = vflag % 4; - vflag_atom = vflag & 4; - cvflag_atom = vflag & 8; + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + vflag_atom = vflag & VIRIAL_ATOM; + cvflag_atom = vflag & VIRIAL_CENTROID; vflag_either = vflag_global || vflag_atom; // reallocate per-atom arrays if necessary diff --git a/src/bond.cpp b/src/bond.cpp index f29d9c8b5a..ddd1ae9b37 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -98,13 +98,13 @@ void Bond::ev_setup(int eflag, int vflag, int alloc) evflag = 1; eflag_either = eflag; - eflag_global = eflag % 2; - eflag_atom = eflag / 2; + eflag_global = eflag & ENERGY_GLOBAL; + eflag_atom = eflag & ENERGY_ATOM; vflag_either = vflag; - vflag_global = vflag % 4; + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); // per-atom virial and per-atom centroid virial are the same for bonds - vflag_atom = vflag / 4; + vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID); // reallocate per-atom arrays if necessary diff --git a/src/dihedral.cpp b/src/dihedral.cpp index f7e9f9fb4a..1d77598e38 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -93,12 +93,12 @@ void Dihedral::ev_setup(int eflag, int vflag, int alloc) evflag = 1; eflag_either = eflag; - eflag_global = eflag % 2; - eflag_atom = eflag / 2; + eflag_global = eflag & ENERGY_GLOBAL; + eflag_atom = eflag & ENERGY_ATOM; - vflag_global = vflag % 4; - vflag_atom = vflag & 4; - cvflag_atom = vflag & 8; + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + vflag_atom = vflag & VIRIAL_ATOM; + cvflag_atom = vflag & VIRIAL_CENTROID; vflag_either = vflag_global || vflag_atom; // reallocate per-atom arrays if necessary diff --git a/src/fix.cpp b/src/fix.cpp index 16628e5374..3814cd4cb8 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -189,12 +189,12 @@ void Fix::ev_setup(int eflag, int vflag) evflag = 1; eflag_either = eflag; - eflag_global = eflag % 2; - eflag_atom = eflag / 2; + eflag_global = eflag % 2; // TODO + eflag_atom = eflag / 2; // TODO vflag_either = vflag; - vflag_global = vflag % 4; - vflag_atom = vflag / 4; + vflag_global = vflag % 4; // TODO + vflag_atom = vflag / 4; // TODO // reallocate per-atom arrays if necessary @@ -250,8 +250,8 @@ void Fix::v_setup(int vflag) evflag = 1; - vflag_global = vflag % 4; - vflag_atom = vflag / 4; + vflag_global = vflag % 4; // TODO + vflag_atom = vflag / 4; // TODO // reallocate per-atom array if necessary diff --git a/src/improper.cpp b/src/improper.cpp index f1accf25c7..f716f84969 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -91,12 +91,12 @@ void Improper::ev_setup(int eflag, int vflag, int alloc) evflag = 1; eflag_either = eflag; - eflag_global = eflag % 2; - eflag_atom = eflag / 2; + eflag_global = eflag & ENERGY_GLOBAL; + eflag_atom = eflag & ENERGY_ATOM; - vflag_global = vflag % 4; - vflag_atom = vflag & 4; - cvflag_atom = vflag & 8; + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + vflag_atom = vflag & VIRIAL_ATOM; + cvflag_atom = vflag & VIRIAL_CENTROID; vflag_either = vflag_global || vflag_atom; // reallocate per-atom arrays if necessary diff --git a/src/kspace.cpp b/src/kspace.cpp index 9ca35b9e72..a373c65a9d 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -232,12 +232,12 @@ void KSpace::ev_setup(int eflag, int vflag, int alloc) evflag = 1; eflag_either = eflag; - eflag_global = eflag % 2; - eflag_atom = eflag / 2; + eflag_global = eflag & ENERGY_GLOBAL; + eflag_atom = eflag & ENERGY_ATOM; vflag_either = vflag; - vflag_global = vflag % 4; - vflag_atom = vflag / 4; + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + vflag_atom = vflag / 4; // TODO if (eflag_atom || vflag_atom) evflag_atom = 1; else evflag_atom = 0; diff --git a/src/min.cpp b/src/min.cpp index 1db5c8b239..b62bceba7a 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -798,6 +798,8 @@ void Min::ev_setup() } /* ---------------------------------------------------------------------- + TODO: comment + set eflag,vflag for current iteration invoke matchstep() on all timestep-dependent computes to clear their arrays eflag/vflag based on computes that need info on this ntimestep @@ -829,7 +831,7 @@ void Min::ev_set(bigint ntimestep) int eflag_atom = 0; for (i = 0; i < nelist_atom; i++) if (elist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) eflag_atom = 2; + if (flag) eflag_atom = ENERGY_ATOM; if (eflag_global) update->eflag_global = update->ntimestep; if (eflag_atom) update->eflag_atom = update->ntimestep; @@ -845,13 +847,13 @@ void Min::ev_set(bigint ntimestep) int vflag_atom = 0; for (i = 0; i < nvlist_atom; i++) if (vlist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) vflag_atom = 4; + if (flag) vflag_atom = VIRIAL_ATOM; flag = 0; int cvflag_atom = 0; for (i = 0; i < ncvlist_atom; i++) if (cvlist_atom[i]->matchstep(ntimestep)) flag = 1; - if (flag) cvflag_atom = 8; + if (flag) cvflag_atom = VIRIAL_CENTROID; if (vflag_global) update->vflag_global = update->ntimestep; if (vflag_atom || cvflag_atom) update->vflag_atom = update->ntimestep; diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 1c3ef45307..8f58d14e20 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -82,10 +82,10 @@ PairHybrid::~PairHybrid() /* ---------------------------------------------------------------------- call each sub-style's compute() or compute_outer() function accumulate sub-style global/peratom energy/virial in hybrid - for global vflag = 1: + for global vflag = VIRIAL_PAIR: each sub-style computes own virial[6] sum sub-style virial[6] to hybrid's virial[6] - for global vflag = 2: + for global vflag = VIRIAL_FDOTR: call sub-style with adjusted vflag to prevent it calling virial_fdotr_compute() hybrid calls virial_fdotr_compute() on final accumulated f @@ -96,20 +96,20 @@ void PairHybrid::compute(int eflag, int vflag) int i,j,m,n; // if no_virial_fdotr_compute is set and global component of - // incoming vflag = 2, then - // reset vflag as if global component were 1 + // incoming vflag = VIRIAL_FDOTR, then + // reset vflag as if global component were VIRIAL_PAIR // necessary since one or more sub-styles cannot compute virial as F dot r - if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; + if (no_virial_fdotr_compute && (vflag & VIRIAL_FDOTR)) vflag = VIRIAL_PAIR | (vflag & ~VIRIAL_FDOTR); ev_init(eflag,vflag); - // check if global component of incoming vflag = 2 - // if so, reset vflag passed to substyle as if it were 0 + // check if global component of incoming vflag = VIRIAL_FDOTR + // if so, reset vflag passed to substyle as if it were VIRIAL_NONE // necessary so substyle will not invoke virial_fdotr_compute() int vflag_substyle; - if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4; + if (vflag & VIRIAL_FDOTR) vflag_substyle = vflag & ~VIRIAL_FDOTR; else vflag_substyle = vflag; double *saved_special = save_special(); From f6a1352be352c77c8bab294c63e65ff106946e5f Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 16 Nov 2020 16:23:21 -0500 Subject: [PATCH 173/195] Update remaining lines --- src/KOKKOS/pair_reaxc_kokkos.cpp | 8 ++++---- src/fix.cpp | 15 ++++++++------- src/kspace.cpp | 4 ++-- src/min.cpp | 25 ++++++++++--------------- 4 files changed, 24 insertions(+), 28 deletions(-) diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index b281897b0d..54ab4aa128 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -3629,7 +3629,7 @@ void PairReaxCKokkos::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i, /* ---------------------------------------------------------------------- setup for energy, virial computation - see integrate::ev_set() for values of eflag (0-3) and vflag (0-6) + see integrate::ev_set() for values of eflag and vflag ------------------------------------------------------------------------- */ template @@ -3645,7 +3645,7 @@ void PairReaxCKokkos::ev_setup(int eflag, int vflag, int) vflag_either = vflag; vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); - vflag_atom = vflag / 4; // TODO + vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID); // reallocate per-atom arrays if necessary @@ -3673,11 +3673,11 @@ void PairReaxCKokkos::ev_setup(int eflag, int vflag, int) Kokkos::parallel_for(Kokkos::RangePolicy(0,maxvatom),*this); } - // if vflag_global = 2 and pair::compute() calls virial_fdotr_compute() + // if vflag_global = VIRIAL_FDOTR and pair::compute() calls virial_fdotr_compute() // compute global virial via (F dot r) instead of via pairwise summation // unset other flags as appropriate - if (vflag_global == 2 && no_virial_fdotr_compute == 0) { + if (vflag_global == VIRIAL_FDOTR && no_virial_fdotr_compute == 0) { vflag_fdotr = 1; vflag_global = 0; if (vflag_atom == 0) vflag_either = 0; diff --git a/src/fix.cpp b/src/fix.cpp index 3814cd4cb8..aabbc58473 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "atom_masks.h" #include "error.h" +#include "force.h" #include "group.h" #include "memory.h" @@ -189,12 +190,12 @@ void Fix::ev_setup(int eflag, int vflag) evflag = 1; eflag_either = eflag; - eflag_global = eflag % 2; // TODO - eflag_atom = eflag / 2; // TODO + eflag_global = eflag & ENERGY_GLOBAL; + eflag_atom = eflag & ENERGY_ATOM; vflag_either = vflag; - vflag_global = vflag % 4; // TODO - vflag_atom = vflag / 4; // TODO + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID); // reallocate per-atom arrays if necessary @@ -234,7 +235,7 @@ void Fix::ev_setup(int eflag, int vflag) /* ---------------------------------------------------------------------- if thermo_virial is on: setup for virial computation - see integrate::ev_set() for values of vflag (0-6) + see integrate::ev_set() for values of vflag fixes call this if use v_tally() else: set evflag=0 ------------------------------------------------------------------------- */ @@ -250,8 +251,8 @@ void Fix::v_setup(int vflag) evflag = 1; - vflag_global = vflag % 4; // TODO - vflag_atom = vflag / 4; // TODO + vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID); // reallocate per-atom array if necessary diff --git a/src/kspace.cpp b/src/kspace.cpp index a373c65a9d..ef7970e2ec 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -221,7 +221,7 @@ void KSpace::pair_check() eflag_atom = 1 if ENERGY_ATOM bit of eflag set eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_ATOM bit of vflag set + vflag_atom = 1 if VIRIAL_ATOM or VIRIAL_CENTROID bit of vflag set vflag_either = 1 if vflag_global or vflag_atom is set ------------------------------------------------------------------------- */ @@ -237,7 +237,7 @@ void KSpace::ev_setup(int eflag, int vflag, int alloc) vflag_either = vflag; vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); - vflag_atom = vflag / 4; // TODO + vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID); if (eflag_atom || vflag_atom) evflag_atom = 1; else evflag_atom = 0; diff --git a/src/min.cpp b/src/min.cpp index b62bceba7a..ca0d508e95 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -798,25 +798,20 @@ void Min::ev_setup() } /* ---------------------------------------------------------------------- - TODO: comment - set eflag,vflag for current iteration invoke matchstep() on all timestep-dependent computes to clear their arrays eflag/vflag based on computes that need info on this ntimestep always set eflag_global = 1, since need energy every iteration - eflag = 0 = no energy computation - eflag = 1 = global energy only - eflag = 2 = per-atom energy only - eflag = 3 = both global and per-atom energy - vflag = 0 = no virial computation (pressure) - vflag = 1 = global virial with pair portion via sum of pairwise interactions - vflag = 2 = global virial with pair portion via F dot r including ghosts - vflag = 4 = per-atom virial only - vflag = 5 or 6 = both global and per-atom virial - vflag = 8 = per-atom centroid virial only - vflag = 9 or 10 = both global and per-atom centroid virial - vflag = 12 = both per-atom virial and per-atom centroid virial - vflag = 13 or 15 = global, per-atom virial and per-atom centroid virial + eflag: set any or no bits + ENERGY_GLOBAL bit for global energy + ENERGY_ATOM bit for per-atom energy + vflag: set any or no bits, but GLOBAL/FDOTR bit cannot both be set + VIRIAL_PAIR bit for global virial as sum of pairwise terms + VIRIAL_FDOTR bit for global virial via F dot r + VIRIAL_ATOM bit for per-atom virial + VIRIAL_CENTROID bit for per-atom centroid virial + all force components (pair,bond,angle,...,kspace) use eflag/vflag + in their ev_setup() method to set local energy/virial flags ------------------------------------------------------------------------- */ void Min::ev_set(bigint ntimestep) From 35035189e628a7e6ebc71ce73b5852fe6781663c Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 16 Nov 2020 16:36:06 -0500 Subject: [PATCH 174/195] Replace a few more 2s with VIRIAL_FDOTR --- src/KOKKOS/dihedral_charmm_kokkos.cpp | 2 +- src/MOLECULE/bond_quartic.cpp | 2 +- src/MOLECULE/dihedral_charmm.cpp | 2 +- src/MOLECULE/dihedral_charmmfsw.cpp | 2 +- src/USER-INTEL/dihedral_charmm_intel.cpp | 2 +- src/USER-MOFFF/angle_cosine_buck6d.cpp | 2 +- src/USER-OMP/bond_quartic_omp.cpp | 2 +- src/USER-OMP/dihedral_charmm_omp.cpp | 2 +- 8 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index 86539bc090..d1e8735c8a 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -76,7 +76,7 @@ void DihedralCharmmKokkos::compute(int eflag_in, int vflag_in) // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; // reallocate per-atom arrays if necessary diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index 20269a0966..c7151c3aca 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -63,7 +63,7 @@ void BondQuartic::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (vflag_global == 2) + if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; double **cutsq = force->pair->cutsq; diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index c3d94976ac..cc60dbec2b 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -79,7 +79,7 @@ void DihedralCharmm::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; double **x = atom->x; diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index 1f86014933..1164e93f18 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -82,7 +82,7 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; double **x = atom->x; diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp index fb9e8781b1..d84658c797 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.cpp +++ b/src/USER-INTEL/dihedral_charmm_intel.cpp @@ -91,7 +91,7 @@ void DihedralCharmmIntel::compute(int eflag, int vflag, // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; if (evflag) { diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp index 3ab7327325..277ee8830b 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.cpp +++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp @@ -72,7 +72,7 @@ void AngleCosineBuck6d::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-3 virial contribution - if (vflag_global == 2) + if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; double **x = atom->x; diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp index 73fa0614d8..1f39a7cee1 100644 --- a/src/USER-OMP/bond_quartic_omp.cpp +++ b/src/USER-OMP/bond_quartic_omp.cpp @@ -45,7 +45,7 @@ void BondQuarticOMP::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (vflag_global == 2) + if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; const int nall = atom->nlocal + atom->nghost; diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp index 6b399be09d..c75378a8be 100644 --- a/src/USER-OMP/dihedral_charmm_omp.cpp +++ b/src/USER-OMP/dihedral_charmm_omp.cpp @@ -49,7 +49,7 @@ void DihedralCharmmOMP::compute(int eflag, int vflag) // insure pair->ev_tally() will use 1-4 virial contribution - if (weightflag && vflag_global == 2) + if (weightflag && vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; const int nall = atom->nlocal + atom->nghost; From 0876684780298710850ad0a87cf84f14c95a6646 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 18 Nov 2020 12:17:14 -0700 Subject: [PATCH 175/195] energy/virial flags with CENTROID enum --- doc/src/compute_stress_atom.rst | 236 ++++++++++++----------- src/GRANULAR/pair_gran_hooke_history.cpp | 2 +- src/GRANULAR/pair_granular.cpp | 1 + src/KOKKOS/angle_charmm_kokkos.cpp | 2 + src/KOKKOS/angle_class2_kokkos.cpp | 2 + src/KOKKOS/angle_cosine_kokkos.cpp | 2 + src/KOKKOS/angle_harmonic_kokkos.cpp | 2 + src/KOKKOS/dihedral_charmm_kokkos.cpp | 2 + src/KOKKOS/dihedral_class2_kokkos.cpp | 2 + src/KOKKOS/dihedral_harmonic_kokkos.cpp | 2 + src/KOKKOS/dihedral_opls_kokkos.cpp | 2 + src/KOKKOS/improper_class2_kokkos.cpp | 2 + src/KOKKOS/improper_harmonic_kokkos.cpp | 2 + src/KOKKOS/pair_reaxc_kokkos.cpp | 4 +- src/MANYBODY/pair_adp.cpp | 1 + src/MANYBODY/pair_airebo.cpp | 1 + src/MANYBODY/pair_atm.cpp | 1 + src/MANYBODY/pair_bop.cpp | 1 + src/MANYBODY/pair_comb.cpp | 1 + src/MANYBODY/pair_comb3.cpp | 2 + src/MANYBODY/pair_eim.cpp | 1 + src/MANYBODY/pair_gw.cpp | 1 + src/MANYBODY/pair_lcbop.cpp | 1 + src/MANYBODY/pair_nb3b_harmonic.cpp | 3 +- src/MANYBODY/pair_polymorphic.cpp | 2 + src/MANYBODY/pair_sw.cpp | 1 + src/MANYBODY/pair_tersoff.cpp | 1 + src/MANYBODY/pair_vashishta.cpp | 1 + src/MLIAP/pair_mliap.cpp | 2 +- src/SNAP/pair_snap.cpp | 1 + src/USER-MEAMC/pair_meamc.cpp | 4 +- src/USER-MESONT/pair_mesocnt.cpp | 5 +- src/USER-MISC/pair_agni.cpp | 1 + src/USER-MISC/pair_drip.cpp | 2 +- src/USER-MISC/pair_edip.cpp | 2 +- src/USER-MISC/pair_edip_multi.cpp | 1 + src/USER-MISC/pair_extep.cpp | 1 + src/USER-MISC/pair_meam_sw_spline.cpp | 1 + src/USER-MISC/pair_tersoff_table.cpp | 1 + src/USER-QUIP/pair_quip.cpp | 2 +- src/USER-REAXC/pair_reaxc.cpp | 2 +- src/angle.cpp | 27 ++- src/angle.h | 5 + src/bond.cpp | 16 +- src/compute_centroid_stress_atom.cpp | 57 ++++-- src/dihedral.cpp | 27 ++- src/dihedral.h | 5 + src/fix.cpp | 3 +- src/fix.h | 5 + src/improper.cpp | 15 +- src/improper.h | 5 + src/integrate.cpp | 2 +- src/kspace.cpp | 20 +- src/kspace.h | 5 + src/pair.cpp | 52 +++-- src/pair.h | 2 +- src/pair_beck.cpp | 5 +- src/pair_buck.cpp | 1 - src/pair_buck_coul_cut.cpp | 1 - src/pair_coul_cut.cpp | 4 +- src/pair_coul_dsf.cpp | 5 +- src/pair_coul_wolf.cpp | 1 - src/pair_hybrid.cpp | 36 ++-- src/pair_lj_cubic.cpp | 4 +- src/pair_lj_cut.cpp | 2 - src/pair_lj_cut_coul_cut.cpp | 1 - src/pair_lj_cut_coul_dsf.cpp | 1 - src/pair_lj_cut_coul_wolf.cpp | 1 - src/pair_lj_expand.cpp | 1 - src/pair_lj_gromacs_coul_gromacs.cpp | 2 - src/pair_lj_smooth.cpp | 1 - src/pair_lj_smooth_linear.cpp | 2 - src/pair_morse.cpp | 2 - src/pair_ufm.cpp | 2 - 74 files changed, 362 insertions(+), 262 deletions(-) diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst index 16afd49548..9ebb51a3eb 100644 --- a/doc/src/compute_stress_atom.rst +++ b/doc/src/compute_stress_atom.rst @@ -33,32 +33,31 @@ Examples Description """"""""""" -Define a computation that computes per-atom stress -tensor for each atom in a group. In case of compute *stress/atom*, -the tensor for each atom is symmetric with 6 -components and is stored as a 6-element vector in the following order: -:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. -In case of compute *centroid/stress/atom*, -the tensor for each atom is asymmetric with 9 components -and is stored as a 9-element vector in the following order: -:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`, -:math:`yx`, :math:`zx`, :math:`zy`. -See the :doc:`compute pressure ` command if you want the stress tensor +Define a computation that computes per-atom stress tensor for each +atom in a group. In case of compute *stress/atom*, the tensor for +each atom is symmetric with 6 components and is stored as a 6-element +vector in the following order: :math:`xx`, :math:`yy`, :math:`zz`, +:math:`xy`, :math:`xz`, :math:`yz`. In case of compute +*centroid/stress/atom*, the tensor for each atom is asymmetric with 9 +components and is stored as a 9-element vector in the following order: +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`, :math:`yx`, :math:`zx`, :math:`zy`. See the :doc:`compute +pressure ` command if you want the stress tensor (pressure) of the entire system. -The stress tensor for atom :math:`I` is given by the following formula, -where :math:`a` and :math:`b` take on values :math:`x`, :math:`y`, :math:`z` -to generate the components of the tensor: +The stress tensor for atom :math:`I` is given by the following +formula, where :math:`a` and :math:`b` take on values :math:`x`, +:math:`y`, :math:`z` to generate the components of the tensor: .. math:: S_{ab} = - m v_a v_b - W_{ab} -The first term is a kinetic energy contribution for atom :math:`I`. See -details below on how the specified *temp-ID* can affect the velocities -used in this calculation. The second term is the virial -contribution due to intra and intermolecular interactions, -where the exact computation details are determined by the compute style. +The first term is a kinetic energy contribution for atom :math:`I`. +See details below on how the specified *temp-ID* can affect the +velocities used in this calculation. The second term is the virial +contribution due to intra and intermolecular interactions, where the +exact computation details are determined by the compute style. In case of compute *stress/atom*, the virial contribution is: @@ -68,29 +67,26 @@ In case of compute *stress/atom*, the virial contribution is: & + \frac{1}{3} \sum_{n = 1}^{N_a} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b}) + \frac{1}{4} \sum_{n = 1}^{N_d} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) \\ & + \frac{1}{4} \sum_{n = 1}^{N_i} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) + {\rm Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} -The first term is a pairwise energy -contribution where :math:`n` loops over the :math:`N_p` -neighbors of atom :math:`I`, :math:`\mathbf{r}_1` and :math:`\mathbf{r}_2` -are the positions of the 2 atoms in the pairwise interaction, -and :math:`\mathbf{F}_1` and :math:`\mathbf{F}_2` are the forces -on the 2 atoms resulting from the pairwise interaction. -The second term is a bond contribution of -similar form for the :math:`N_b` bonds which atom :math:`I` is part of. -There are similar terms for the :math:`N_a` angle, :math:`N_d` dihedral, -and :math:`N_i` improper interactions atom :math:`I` is part of. -There is also a term for the KSpace -contribution from long-range Coulombic interactions, if defined. -Finally, there is a term for the :math:`N_f` :doc:`fixes ` that apply -internal constraint forces to atom :math:`I`. Currently, only the -:doc:`fix shake ` and :doc:`fix rigid ` commands -contribute to this term. -As the coefficients in the formula imply, a virial contribution -produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3 -atoms in a Tersoff 3-body interaction) is assigned in equal portions -to each atom in the set. E.g. 1/4 of the dihedral virial to each of -the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied -to atoms in a water molecule via the :doc:`fix shake ` -command. +The first term is a pairwise energy contribution where :math:`n` loops +over the :math:`N_p` neighbors of atom :math:`I`, :math:`\mathbf{r}_1` +and :math:`\mathbf{r}_2` are the positions of the 2 atoms in the +pairwise interaction, and :math:`\mathbf{F}_1` and +:math:`\mathbf{F}_2` are the forces on the 2 atoms resulting from the +pairwise interaction. The second term is a bond contribution of +similar form for the :math:`N_b` bonds which atom :math:`I` is part +of. There are similar terms for the :math:`N_a` angle, :math:`N_d` +dihedral, and :math:`N_i` improper interactions atom :math:`I` is part +of. There is also a term for the KSpace contribution from long-range +Coulombic interactions, if defined. Finally, there is a term for the +:math:`N_f` :doc:`fixes ` that apply internal constraint forces +to atom :math:`I`. Currently, only the :doc:`fix shake ` +and :doc:`fix rigid ` commands contribute to this term. As +the coefficients in the formula imply, a virial contribution produced +by a small set of atoms (e.g. 4 atoms in a dihedral or 3 atoms in a +Tersoff 3-body interaction) is assigned in equal portions to each atom +in the set. E.g. 1/4 of the dihedral virial to each of the 4 atoms, +or 1/3 of the fix virial due to SHAKE constraints applied to atoms in +a water molecule via the :doc:`fix shake ` command. In case of compute *centroid/stress/atom*, the virial contribution is: @@ -99,71 +95,69 @@ In case of compute *centroid/stress/atom*, the virial contribution is: W_{ab} & = \sum_{n = 1}^{N_p} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_b} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_a} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_d} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_i} r_{I0_a} F_{I_b} \\ & + {\rm Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} -As with compute *stress/atom*, the first, second, third, fourth and fifth terms -are pairwise, bond, angle, dihedral and improper contributions, -but instead of assigning the virial contribution equally to each atom, -only the force :math:`\mathbf{F}_I` acting on atom :math:`I` -due to the interaction and the relative -position :math:`\mathbf{r}_{I0}` of the atom :math:`I` to the geometric center -of the interacting atoms, i.e. centroid, is used. -As the geometric center is different -for each interaction, the :math:`\mathbf{r}_{I0}` also differs. -The sixth and seventh terms, Kspace and :doc:`fix ` contribution -respectively, are computed identical to compute *stress/atom*. -Although the total system virial is the same as compute *stress/atom*, -compute *centroid/stress/atom* is know to result in more consistent -heat flux values for angle, dihedrals and improper contributions -when computed via :doc:`compute heat/flux `. +As with compute *stress/atom*, the first, second, third, fourth and +fifth terms are pairwise, bond, angle, dihedral and improper +contributions, but instead of assigning the virial contribution +equally to each atom, only the force :math:`\mathbf{F}_I` acting on +atom :math:`I` due to the interaction and the relative position +:math:`\mathbf{r}_{I0}` of the atom :math:`I` to the geometric center +of the interacting atoms, i.e. centroid, is used. As the geometric +center is different for each interaction, the :math:`\mathbf{r}_{I0}` +also differs. The sixth and seventh terms, Kspace and :doc:`fix +` contribution respectively, are computed identical to compute +*stress/atom*. Although the total system virial is the same as +compute *stress/atom*, compute *centroid/stress/atom* is know to +result in more consistent heat flux values for angle, dihedrals and +improper contributions when computed via :doc:`compute heat/flux +`. -If no extra keywords are listed, the kinetic contribution -all of the virial contribution terms are -included in the per-atom stress tensor. If any extra keywords are -listed, only those terms are summed to compute the tensor. The -*virial* keyword means include all terms except the kinetic energy -*ke*\ . +If no extra keywords are listed, the kinetic contribution all of the +virial contribution terms are included in the per-atom stress tensor. +If any extra keywords are listed, only those terms are summed to +compute the tensor. The *virial* keyword means include all terms +except the kinetic energy *ke*\ . Note that the stress for each atom is due to its interaction with all other atoms in the simulation, not just with other atoms in the group. -Details of how compute *stress/atom* obtains the virial for individual atoms for -either pairwise or many-body potentials, and including the effects of -periodic boundary conditions is discussed in :ref:`(Thompson) `. -The basic idea for many-body potentials is to treat each component of -the force computation between a small cluster of atoms in the same -manner as in the formula above for bond, angle, dihedral, etc -interactions. Namely the quantity :math:`\mathbf{r} \cdot \mathbf{F}` -is summed over the atoms in -the interaction, with the :math:`r` vectors unwrapped by periodic boundaries -so that the cluster of atoms is close together. The total +Details of how compute *stress/atom* obtains the virial for individual +atoms for either pairwise or many-body potentials, and including the +effects of periodic boundary conditions is discussed in +:ref:`(Thompson) `. The basic idea for many-body +potentials is to treat each component of the force computation between +a small cluster of atoms in the same manner as in the formula above +for bond, angle, dihedral, etc interactions. Namely the quantity +:math:`\mathbf{r} \cdot \mathbf{F}` is summed over the atoms in the +interaction, with the :math:`r` vectors unwrapped by periodic +boundaries so that the cluster of atoms is close together. The total contribution for the cluster interaction is divided evenly among those -atoms. Details of how compute *centroid/stress/atom* obtains -the virial for individual atoms -is given in :ref:`(Surblys) `, -where the idea is that the virial of the atom :math:`I` -is the result of only the force :math:`\mathbf{F}_I` on the atom due -to the interaction -and its positional vector :math:`\mathbf{r}_{I0}`, -relative to the geometric center of the -interacting atoms, regardless of the number of participating atoms. -The periodic boundary treatment is identical to +atoms. + +Details of how compute *centroid/stress/atom* obtains the virial for +individual atoms is given in :ref:`(Surblys) `, where the +idea is that the virial of the atom :math:`I` is the result of only +the force :math:`\mathbf{F}_I` on the atom due to the interaction and +its positional vector :math:`\mathbf{r}_{I0}`, relative to the +geometric center of the interacting atoms, regardless of the number of +participating atoms. The periodic boundary treatment is identical to that of compute *stress/atom*, and both of them reduce to identical -expressions for two-body interactions, -i.e. computed values for contributions from bonds and two-body pair styles, -such as :doc:`Lennard-Jones `, will be the same, -while contributions from angles, dihedrals and impropers will be different. +expressions for two-body interactions, i.e. computed values for +contributions from bonds and two-body pair styles, such as +:doc:`Lennard-Jones `, will be the same, while contributions +from angles, dihedrals and impropers will be different. The :doc:`dihedral_style charmm ` style calculates pairwise interactions between 1-4 atoms. The virial contribution of these terms is included in the pair virial, not the dihedral virial. The KSpace contribution is calculated using the method in -:ref:`(Heyes) ` for the Ewald method and by the methodology described -in :ref:`(Sirk) ` for PPPM. The choice of KSpace solver is specified -by the :doc:`kspace_style pppm ` command. Note that for -PPPM, the calculation requires 6 extra FFTs each timestep that -per-atom stress is calculated. Thus it can significantly increase the -cost of the PPPM calculation if it is needed on a large fraction of -the simulation timesteps. +:ref:`(Heyes) ` for the Ewald method and by the methodology +described in :ref:`(Sirk) ` for PPPM. The choice of KSpace +solver is specified by the :doc:`kspace_style pppm ` +command. Note that for PPPM, the calculation requires 6 extra FFTs +each timestep that per-atom stress is calculated. Thus it can +significantly increase the cost of the PPPM calculation if it is +needed on a large fraction of the simulation timesteps. The *temp-ID* argument can be used to affect the per-atom velocities used in the kinetic energy contribution to the total stress. If the @@ -189,10 +183,10 @@ See the :doc:`compute voronoi/atom ` command for one possible way to estimate a per-atom volume. Thus, if the diagonal components of the per-atom stress tensor are -summed for all atoms in the system and the sum is divided by :math:`dV`, where -:math:`d` = dimension and :math:`V` is the volume of the system, -the result should be :math:`-P`, where :math:`P` -is the total pressure of the system. +summed for all atoms in the system and the sum is divided by +:math:`dV`, where :math:`d` = dimension and :math:`V` is the volume of +the system, the result should be :math:`-P`, where :math:`P` is the +total pressure of the system. These lines in an input script for a 3d system should yield that result. I.e. the last 2 columns of thermo output will be the same: @@ -207,33 +201,43 @@ result. I.e. the last 2 columns of thermo output will be the same: .. note:: The per-atom stress does not include any Lennard-Jones tail - corrections to the pressure added by the :doc:`pair_modify tail yes ` command, since those are contributions to the - global system pressure. + corrections to the pressure added by the :doc:`pair_modify tail yes + ` command, since those are contributions to the global + system pressure. Output info """"""""""" -This compute *stress/atom* calculates a per-atom array with 6 columns, which can be -accessed by indices 1-6 by any command that uses per-atom values from -a compute as input. -The compute *centroid/stress/atom* produces a per-atom array with 9 columns, -but otherwise can be used in an identical manner to compute *stress/atom*. -See the :doc:`Howto output ` doc page -for an overview of LAMMPS output options. +Compute *stress/atom* calculates a per-atom array with 6 columns, +which can be accessed by indices 1-6 by any command that uses per-atom +values from a compute as input. Compute *centroid/stress/atom* +produces a per-atom array with 9 columns, but otherwise can be used in +an identical manner to compute *stress/atom*. See the :doc:`Howto +output ` doc page for an overview of LAMMPS output +options. -The per-atom array values will be in pressure\*volume -:doc:`units ` as discussed above. +The per-atom array values will be in pressure\*volume :doc:`units +` as discussed above. Restrictions """""""""""" -Currently (Spring 2020), compute *centroid/stress/atom* does not support -pair styles with many-body interactions, such as :doc:`Tersoff -`, or pair styles with long-range Coulomb interactions. -LAMMPS will generate an error in such cases. In principal, equivalent -formulation to that of angle, dihedral and improper contributions in the -virial :math:`W_{ab}` formula can also be applied to the many-body pair -styles, and is planned in the future. +Currently, compute *centroid/stress/atom* does not support pair styles +with many-body interactions (:doc:`EAM ` is an exception, +since its computations are performed pairwise), nor granular pair +styles with pairwise forces which are not aligned with the vector +between the pair of particles. All bond styles are supported. All +angle, dihedral, improper styles are supported with the exception of +USER-INTEL and KOKKOS variants of specific styles. It also does not +support models with long-range Coulombic or dispersion forces, +i.e. the kspace_style command in LAMMPS. It also does not support the +following fixes which add rigid-body constraints: :doc:`fix shake +`, :doc:`fix rattle `, :doc:`fix rigid +`, :doc:`fix rigid/small `. + +LAMMPS will generate an error if one of these options is included in +your model. Extension of centroid stress calculations to these force +and fix styles is planned for the futre. Related commands """""""""""""""" diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index 9d775c7f5b..7b7586d355 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -34,7 +34,6 @@ #include "memory.h" #include "error.h" - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ @@ -43,6 +42,7 @@ PairGranHookeHistory::PairGranHookeHistory(LAMMPS *lmp) : Pair(lmp) { single_enable = 1; no_virial_fdotr_compute = 1; + centroidstressflag = CENTROID_NOTAVAIL; history = 1; size_history = 3; diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 1d2c7c3627..fe88d0755f 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -66,6 +66,7 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp) { single_enable = 1; no_virial_fdotr_compute = 1; + centroidstressflag = CENTROID_NOTAVAIL; single_extra = 12; svector = new double[single_extra]; diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index 6451b8c393..b363062c20 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -42,6 +42,8 @@ AngleCharmmKokkos::AngleCharmmKokkos(LAMMPS *lmp) : AngleCharmm(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp index d4866201e7..a640289c76 100644 --- a/src/KOKKOS/angle_class2_kokkos.cpp +++ b/src/KOKKOS/angle_class2_kokkos.cpp @@ -42,6 +42,8 @@ AngleClass2Kokkos::AngleClass2Kokkos(LAMMPS *lmp) : AngleClass2(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp index 6dbba1f86e..9f70df3baf 100644 --- a/src/KOKKOS/angle_cosine_kokkos.cpp +++ b/src/KOKKOS/angle_cosine_kokkos.cpp @@ -42,6 +42,8 @@ AngleCosineKokkos::AngleCosineKokkos(LAMMPS *lmp) : AngleCosine(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp index 42d42dd6ca..088f1072dc 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.cpp +++ b/src/KOKKOS/angle_harmonic_kokkos.cpp @@ -42,6 +42,8 @@ AngleHarmonicKokkos::AngleHarmonicKokkos(LAMMPS *lmp) : AngleHarmoni execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index d1e8735c8a..92efd9d082 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -48,6 +48,8 @@ DihedralCharmmKokkos::DihedralCharmmKokkos(LAMMPS *lmp) : DihedralCh k_warning_flag = Kokkos::DualView("Dihedral:warning_flag"); d_warning_flag = k_warning_flag.template view(); h_warning_flag = k_warning_flag.h_view; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index 4848b86756..59a20b26da 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -47,6 +47,8 @@ DihedralClass2Kokkos::DihedralClass2Kokkos(LAMMPS *lmp) : DihedralCl k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag"); d_warning_flag = k_warning_flag.view(); h_warning_flag = k_warning_flag.h_view; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp index 2681e84e94..764981f231 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp +++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp @@ -47,6 +47,8 @@ DihedralHarmonicKokkos::DihedralHarmonicKokkos(LAMMPS *lmp) : Dihedr k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag"); d_warning_flag = k_warning_flag.view(); h_warning_flag = k_warning_flag.h_view; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index 01c7f89e0c..ae2b522f81 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -47,6 +47,8 @@ DihedralOPLSKokkos::DihedralOPLSKokkos(LAMMPS *lmp) : DihedralOPLS(l k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag"); d_warning_flag = k_warning_flag.view(); h_warning_flag = k_warning_flag.h_view; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp index f0b27afb3f..68f7223c44 100644 --- a/src/KOKKOS/improper_class2_kokkos.cpp +++ b/src/KOKKOS/improper_class2_kokkos.cpp @@ -43,6 +43,8 @@ ImproperClass2Kokkos::ImproperClass2Kokkos(LAMMPS *lmp) : ImproperCl k_warning_flag = DAT::tdual_int_scalar("Dihedral:warning_flag"); d_warning_flag = k_warning_flag.view(); h_warning_flag = k_warning_flag.h_view; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index 444088c156..8a64e679bf 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -44,6 +44,8 @@ ImproperHarmonicKokkos::ImproperHarmonicKokkos(LAMMPS *lmp) : Improp k_warning_flag = Kokkos::DualView("Dihedral:warning_flag"); d_warning_flag = k_warning_flag.template view(); h_warning_flag = k_warning_flag.h_view; + + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 54ab4aa128..eea397dc69 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -3630,6 +3630,8 @@ void PairReaxCKokkos::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i, /* ---------------------------------------------------------------------- setup for energy, virial computation see integrate::ev_set() for values of eflag and vflag + see pair::ev_setup() for values of eflag_* and vflag_* + VIRIAL_CENTROID bitflag is not yet supported by ReaxFF ------------------------------------------------------------------------- */ template @@ -3645,7 +3647,7 @@ void PairReaxCKokkos::ev_setup(int eflag, int vflag, int) vflag_either = vflag; vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); - vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID); + vflag_atom = vflag & VIRIAL_ATOM; // reallocate per-atom arrays if necessary diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index fffa53b3d8..401c1f35ad 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -69,6 +69,7 @@ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp) single_enable = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 5955e8c29c..4a0c2a874d 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -69,6 +69,7 @@ PairAIREBO::PairAIREBO(LAMMPS *lmp) nC = nH = nullptr; map = nullptr; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; sigwid = 0.84; sigcut = 3.0; diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index 5b15909845..460e1f6828 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -52,6 +52,7 @@ PairATM::PairATM(LAMMPS *lmp) : Pair(lmp) restartinfo = 1; one_coeff = 0; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index fb2b06f48b..29fd8b63c6 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -61,6 +61,7 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; ghostneigh = 1; allocated = 0; diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index 916b00d8d4..b850e9d2c1 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -53,6 +53,7 @@ PairComb::PairComb(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; nmax = 0; NCo = nullptr; diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index 4465cfdcb0..ddf4695df7 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -51,6 +51,8 @@ PairComb3::PairComb3(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; ghostneigh = 1; nmax = 0; diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index 5606dc137b..dbb16125c7 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -39,6 +39,7 @@ PairEIM::PairEIM(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); setfl = nullptr; diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index 4a67e51b79..675ec1b3fe 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -48,6 +48,7 @@ PairGW::PairGW(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); nelements = 0; diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index 6184ebfe29..df43aac9d2 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -45,6 +45,7 @@ PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; ghostneigh = 1; maxlocal = 0; diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index 369d3bfc04..ffb059c067 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -46,7 +46,8 @@ PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; - manybody_flag = 1; + manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); nelements = 0; diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index b045ec66d1..e256063b73 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -44,6 +44,8 @@ PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; one_coeff = 1; + manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; nelements = 0; elements = nullptr; diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index a300c11e1a..708027913c 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -43,6 +43,7 @@ PairSW::PairSW(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); nelements = 0; diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index be285d7268..dbb7cd2f48 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -47,6 +47,7 @@ PairTersoff::PairTersoff(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); nelements = 0; diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index 550fd661d6..d5a1374a80 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -45,6 +45,7 @@ PairVashishta::PairVashishta(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); nelements = 0; diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index f5895d6e5d..a422271f19 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -38,7 +38,7 @@ PairMLIAP::PairMLIAP(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; - + centroidstressflag = CENTROID_NOTAVAIL; } /* ---------------------------------------------------------------------- */ diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index e6ff85b4b6..a7ea6de591 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -40,6 +40,7 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; nelements = 0; elements = nullptr; diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index e99c17cb31..d0fb8a0463 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -17,7 +17,6 @@ #include "pair_meamc.h" - #include #include "meam.h" @@ -30,8 +29,6 @@ #include "memory.h" #include "error.h" - - using namespace LAMMPS_NS; #define MAXLINE 1024 @@ -52,6 +49,7 @@ PairMEAMC::PairMEAMC(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; allocated = 0; diff --git a/src/USER-MESONT/pair_mesocnt.cpp b/src/USER-MESONT/pair_mesocnt.cpp index b4e21888e0..39a97321a7 100644 --- a/src/USER-MESONT/pair_mesocnt.cpp +++ b/src/USER-MESONT/pair_mesocnt.cpp @@ -23,7 +23,6 @@ #include - #include "atom.h" #include "comm.h" #include "force.h" @@ -33,9 +32,6 @@ #include "memory.h" #include "error.h" #include "update.h" - - - #include "math_const.h" #include "math_extra.h" @@ -58,6 +54,7 @@ PairMesoCNT::PairMesoCNT(LAMMPS *lmp) : Pair(lmp) respa_enable = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; no_virial_fdotr_compute = 0; writedata = 0; ghostneigh = 0; diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 52f1db923c..c9f6aff689 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -81,6 +81,7 @@ PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; no_virial_fdotr_compute = 1; diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index a58b77782a..45b49ee293 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -34,7 +34,6 @@ #include "memory.h" #include "error.h" - using namespace LAMMPS_NS; #define MAXLINE 1024 @@ -48,6 +47,7 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) single_enable = 0; restartinfo = 0; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; params = nullptr; nearest3neigh = nullptr; diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index 52fcfa85fb..b29f499de8 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -36,7 +36,6 @@ #include "memory.h" #include "error.h" - using namespace LAMMPS_NS; #define MAXLINE 1024 @@ -63,6 +62,7 @@ PairEDIP::PairEDIP(LAMMPS *lmp) : restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; nelements = 0; elements = nullptr; diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index 7213ca37ed..811f80abfc 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -68,6 +68,7 @@ PairEDIPMulti::PairEDIPMulti(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; nelements = 0; elements = nullptr; diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index 2bf5aee947..2d0001c680 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -49,6 +49,7 @@ PairExTeP::PairExTeP(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; ghostneigh = 1; nelements = 0; diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp index c27cdcf610..17511e90b8 100644 --- a/src/USER-MISC/pair_meam_sw_spline.cpp +++ b/src/USER-MISC/pair_meam_sw_spline.cpp @@ -47,6 +47,7 @@ PairMEAMSWSpline::PairMEAMSWSpline(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; nelements = 0; elements = nullptr; diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index feaa789688..c4e2d2c993 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -61,6 +61,7 @@ PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; unit_convert_flag = utils::get_supported_conversions(utils::ENERGY); nelements = 0; diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp index 6b4b4ff576..0cbc71e564 100644 --- a/src/USER-QUIP/pair_quip.cpp +++ b/src/USER-QUIP/pair_quip.cpp @@ -16,7 +16,6 @@ Aidan Thompson (Sandia, athomps@sandia.gov) ------------------------------------------------------------------------- */ - #include #include @@ -44,6 +43,7 @@ PairQUIP::PairQUIP(LAMMPS *lmp) : Pair(lmp) one_coeff = 1; no_virial_fdotr_compute = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; map = nullptr; quip_potential = nullptr; diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index d13a48cb6d..d3507bdf85 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -40,7 +40,6 @@ #include "memory.h" #include "error.h" - #include "reaxc_defs.h" #include "reaxc_types.h" #include "reaxc_allocate.h" @@ -77,6 +76,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; ghostneigh = 1; fix_id = new char[24]; diff --git a/src/angle.cpp b/src/angle.cpp index 83f5431683..25eab2b752 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -40,6 +40,7 @@ Angle::Angle(LAMMPS *lmp) : Pointers(lmp) vatom = nullptr; cvatom = nullptr; setflag = nullptr; + centroidstressflag = CENTROID_AVAIL; execution_space = Host; datamask_read = ALL_MASK; @@ -77,14 +78,17 @@ void Angle::init() setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag set the following flags, values are otherwise 0: - evflag = 1 if any bits of eflag or vflag are set - eflag_global = 1 if ENERGY_GLOBAL bit of eflag set - eflag_atom = 1 if ENERGY_ATOM bit of eflag set - eflag_either = 1 if eflag_global or eflag_atom is set - vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_ATOM bit of vflag set - cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set - vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set + evflag != 0 if any bits of eflag or vflag are set + eflag_global != 0 if ENERGY_GLOBAL bit of eflag set + eflag_atom != 0 if ENERGY_ATOM bit of eflag set + eflag_either != 0 if eflag_global or eflag_atom is set + vflag_global != 0 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom != 0 if VIRIAL_ATOM bit of vflag set + vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag != CENTROID_AVAIL + cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag = CENTROID_AVAIL + vflag_either != 0 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ void Angle::ev_setup(int eflag, int vflag, int alloc) @@ -99,8 +103,11 @@ void Angle::ev_setup(int eflag, int vflag, int alloc) vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); vflag_atom = vflag & VIRIAL_ATOM; - cvflag_atom = vflag & VIRIAL_CENTROID; - vflag_either = vflag_global || vflag_atom; + if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) + vflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) + cvflag_atom = 1; + vflag_either = vflag_global || vflag_atom || cvflag_atom; // reallocate per-atom arrays if necessary diff --git a/src/angle.h b/src/angle.h index 139380ff39..ffed437743 100644 --- a/src/angle.h +++ b/src/angle.h @@ -30,6 +30,11 @@ class Angle : protected Pointers { double *eatom,**vatom; // accumulated per-atom energy/virial double **cvatom; // accumulated per-atom centroid virial + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented + // KOKKOS host/device flag and data masks ExecutionSpace execution_space; diff --git a/src/bond.cpp b/src/bond.cpp index ddd1ae9b37..89265915fb 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -82,13 +82,14 @@ void Bond::init() setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag set the following flags, values are otherwise 0: - evflag = 1 if any bits of eflag or vflag are set - eflag_global = 1 if ENERGY_GLOBAL bit of eflag set - eflag_atom = 1 if ENERGY_ATOM bit of eflag set - eflag_either = 1 if eflag_global or eflag_atom is set - vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_ATOM or VIRIAL_CENTROID bit of vflag set - vflag_either = 1 if vflag_global or vflag_atom is set + evflag != 0 if any bits of eflag or vflag are set + eflag_global != 0 if ENERGY_GLOBAL bit of eflag set + eflag_atom != 0 if ENERGY_ATOM bit of eflag set + eflag_either != 0 if eflag_global or eflag_atom is set + vflag_global != 0 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom != 0 if VIRIAL_ATOM or VIRIAL_CENTROID bit of vflag set + two-body and centroid stress are identical for bonds + vflag_either != 0 if vflag_global or vflag_atom is set ------------------------------------------------------------------------- */ void Bond::ev_setup(int eflag, int vflag, int alloc) @@ -103,7 +104,6 @@ void Bond::ev_setup(int eflag, int vflag, int alloc) vflag_either = vflag; vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); - // per-atom virial and per-atom centroid virial are the same for bonds vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID); // reallocate per-atom arrays if necessary diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 35633d5e4d..15be95bee1 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -124,10 +124,35 @@ void ComputeCentroidStressAtom::init() else biasflag = NOBIAS; } else biasflag = NOBIAS; - // check if pair styles support centroid atom stress + // check if force components and fixes support centroid atom stress + // all bond styles support it as CENTROID_SAME + if (pairflag && force->pair) - if (force->pair->centroidstressflag & CENTROID_NOTAVAIL) + if (force->pair->centroidstressflag == CENTROID_NOTAVAIL) error->all(FLERR, "Pair style does not support compute centroid/stress/atom"); + + if (angleflag && force->angle) + if (force->angle->centroidstressflag == CENTROID_NOTAVAIL) + error->all(FLERR, "Angle style does not support compute centroid/stress/atom"); + + if (dihedralflag && force->dihedral) + if (force->dihedral->centroidstressflag == CENTROID_NOTAVAIL) + error->all(FLERR, "Dihedral style does not support compute centroid/stress/atom"); + + if (improperflag && force->improper) + if (force->improper->centroidstressflag == CENTROID_NOTAVAIL) + error->all(FLERR, "Improper style does not support compute centroid/stress/atom"); + + if (kspaceflag && force->kspace) + if (force->kspace->centroidstressflag == CENTROID_NOTAVAIL) + error->all(FLERR, "KSpace style does not support compute centroid/stress/atom"); + + if (fixflag) { + for (int ifix = 0; ifix < modify->nfix; ifix++) + if (modify->fix[ifix]->virial_flag && + modify->fix[ifix]->centroidstressflag == CENTROID_NOTAVAIL) + error->all(FLERR, "Fix style does not support compute centroid/stress/atom"); + } } /* ---------------------------------------------------------------------- */ @@ -173,12 +198,12 @@ void ComputeCentroidStressAtom::compute_peratom() for (j = 0; j < 9; j++) stress[i][j] = 0.0; - // add in per-atom contributions from each force - - // per-atom virial and per-atom centroid virial are the same for two-body - // many-body pair styles not yet implemented + // add in per-atom contributions from all force components and fixes + + // pair styles are either CENTROID_SAME or CENTROID_AVAIL or CENTROID_NOTAVAIL + if (pairflag && force->pair && force->pair->compute_flag) { - if (force->pair->centroidstressflag & CENTROID_AVAIL) { + if (force->pair->centroidstressflag == CENTROID_AVAIL) { double **cvatom = force->pair->cvatom; for (i = 0; i < npair; i++) for (j = 0; j < 9; j++) @@ -195,6 +220,9 @@ void ComputeCentroidStressAtom::compute_peratom() } // per-atom virial and per-atom centroid virial are the same for bonds + // bond styles are all CENTROID_SAME + // all other styles are CENTROID_AVAIL or CENTROID_NOTAVAIL + if (bondflag && force->bond) { double **vatom = force->bond->vatom; for (i = 0; i < nbond; i++) { @@ -228,12 +256,9 @@ void ComputeCentroidStressAtom::compute_peratom() if (kspaceflag && force->kspace && force->kspace->compute_flag) { double **vatom = force->kspace->vatom; - for (i = 0; i < nkspace; i++) { - for (j = 0; j < 6; j++) - stress[i][j] += vatom[i][j]; - for (j = 6; j < 9; j++) - stress[i][j] += vatom[i][j-3]; - } + for (i = 0; i < nkspace; i++) + for (j = 0; j < 9; j++) + stress[i][j] += cvatom[i][j]; } // add in per-atom contributions from relevant fixes @@ -241,7 +266,8 @@ void ComputeCentroidStressAtom::compute_peratom() // possible during setup phase if fix has not initialized its vatom yet // e.g. fix ave/spatial defined before fix shake, // and fix ave/spatial uses a per-atom stress from this compute as input - + // fix styles are CENTROID_SAME or CENTROID_NOTAVAIL + if (fixflag) { for (int ifix = 0; ifix < modify->nfix; ifix++) if (modify->fix[ifix]->virial_flag) { @@ -258,7 +284,8 @@ void ComputeCentroidStressAtom::compute_peratom() // communicate ghost virials between neighbor procs - if (force->newton || (force->kspace && force->kspace->tip4pflag && force->kspace->compute_flag)) + if (force->newton || + (force->kspace && force->kspace->tip4pflag && force->kspace->compute_flag)) comm->reverse_comm_compute(this); // zero virial of atoms not in group diff --git a/src/dihedral.cpp b/src/dihedral.cpp index 1d77598e38..68c69fa787 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -40,6 +40,7 @@ Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp) vatom = nullptr; cvatom = nullptr; setflag = nullptr; + centroidstressflag = CENTROID_AVAIL; execution_space = Host; datamask_read = ALL_MASK; @@ -76,14 +77,17 @@ void Dihedral::init() setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag set the following flags, values are otherwise 0: - evflag = 1 if any bits of eflag or vflag are set - eflag_global = 1 if ENERGY_GLOBAL bit of eflag set - eflag_atom = 1 if ENERGY_ATOM bit of eflag set - eflag_either = 1 if eflag_global or eflag_atom is set - vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_ATOM bit of vflag set - cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set - vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set + evflag != 0 if any bits of eflag or vflag are set + eflag_global != 0 if ENERGY_GLOBAL bit of eflag set + eflag_atom != 0 if ENERGY_ATOM bit of eflag set + eflag_either != 0 if eflag_global or eflag_atom is set + vflag_global != 0 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom != 0 if VIRIAL_ATOM bit of vflag set + vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag != CENTROID_AVAIL + cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag = CENTROID_AVAIL + vflag_either != 0 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ void Dihedral::ev_setup(int eflag, int vflag, int alloc) @@ -98,8 +102,11 @@ void Dihedral::ev_setup(int eflag, int vflag, int alloc) vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); vflag_atom = vflag & VIRIAL_ATOM; - cvflag_atom = vflag & VIRIAL_CENTROID; - vflag_either = vflag_global || vflag_atom; + if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) + vflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) + cvflag_atom = 1; + vflag_either = vflag_global || vflag_atom || cvflag_atom; // reallocate per-atom arrays if necessary diff --git a/src/dihedral.h b/src/dihedral.h index c96891b1c4..c571a74dd4 100644 --- a/src/dihedral.h +++ b/src/dihedral.h @@ -30,6 +30,11 @@ class Dihedral : protected Pointers { double *eatom,**vatom; // accumulated per-atom energy/virial double **cvatom; // accumulated per-atom centroid virial + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented + // KOKKOS host/device flag and data masks ExecutionSpace execution_space; diff --git a/src/fix.cpp b/src/fix.cpp index aabbc58473..b58e7c4fa5 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -104,7 +104,8 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) : maxeatom = maxvatom = 0; vflag_atom = 0; - + centroidstressflag = CENTROID_SAME; + // KOKKOS per-fix data masks execution_space = Host; diff --git a/src/fix.h b/src/fix.h index 07a222063c..216bb00469 100644 --- a/src/fix.h +++ b/src/fix.h @@ -102,6 +102,11 @@ class Fix : protected Pointers { double virial[6]; // accumulated virial double *eatom,**vatom; // accumulated per-atom energy/virial + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented + int restart_reset; // 1 if restart just re-initialized fix // KOKKOS host/device flag and data masks diff --git a/src/improper.cpp b/src/improper.cpp index f716f84969..b46e27bb2d 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -37,6 +37,7 @@ Improper::Improper(LAMMPS *lmp) : Pointers(lmp) vatom = nullptr; cvatom = nullptr; setflag = nullptr; + centroidstressflag = CENTROID_AVAIL; execution_space = Host; datamask_read = ALL_MASK; @@ -80,8 +81,11 @@ void Improper::init() eflag_either = 1 if eflag_global or eflag_atom is set vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set vflag_atom = 1 if VIRIAL_ATOM bit of vflag set - cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set - vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set + vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag != CENTROID_AVAIL + cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag = CENTROID_AVAIL + vflag_either != 0 if any of vflag_global, vflag_atom, cvflag_atom is set ------------------------------------------------------------------------- */ void Improper::ev_setup(int eflag, int vflag, int alloc) @@ -96,8 +100,11 @@ void Improper::ev_setup(int eflag, int vflag, int alloc) vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); vflag_atom = vflag & VIRIAL_ATOM; - cvflag_atom = vflag & VIRIAL_CENTROID; - vflag_either = vflag_global || vflag_atom; + if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) + vflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) + cvflag_atom = 1; + vflag_either = vflag_global || vflag_atom || cvflag_atom; // reallocate per-atom arrays if necessary diff --git a/src/improper.h b/src/improper.h index f3bed2607c..9e73be931c 100644 --- a/src/improper.h +++ b/src/improper.h @@ -30,6 +30,11 @@ class Improper : protected Pointers { double *eatom,**vatom; // accumulated per-atom energy/virial double **cvatom; // accumulated per-atom centroid virial + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented + // KOKKOS host/device flag and data masks ExecutionSpace execution_space; diff --git a/src/integrate.cpp b/src/integrate.cpp index 8b8f607e00..5c700527a1 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -116,7 +116,7 @@ void Integrate::ev_setup() eflag: set any or no bits ENERGY_GLOBAL bit for global energy ENERGY_ATOM bit for per-atom energy - vflag: set any or no bits, but GLOBAL/FDOTR bit cannot both be set + vflag: set any or no bits, but PAIR/FDOTR bits cannot both be set VIRIAL_PAIR bit for global virial as sum of pairwise terms VIRIAL_FDOTR bit for global virial via F dot r VIRIAL_ATOM bit for per-atom virial diff --git a/src/kspace.cpp b/src/kspace.cpp index ef7970e2ec..a6dd5fdffb 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -88,7 +88,8 @@ KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp) maxeatom = maxvatom = 0; eatom = nullptr; vatom = nullptr; - + centroidstressatom = NOTAVAIL; + execution_space = Host; datamask_read = ALL_MASK; datamask_modify = ALL_MASK; @@ -216,13 +217,14 @@ void KSpace::pair_check() setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag set the following flags, values are otherwise 0: - evflag = 1 if any bits of eflag or vflag are set - eflag_global = 1 if ENERGY_GLOBAL bit of eflag set - eflag_atom = 1 if ENERGY_ATOM bit of eflag set - eflag_either = 1 if eflag_global or eflag_atom is set - vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_ATOM or VIRIAL_CENTROID bit of vflag set - vflag_either = 1 if vflag_global or vflag_atom is set + evflag != 0 if any bits of eflag or vflag are set + eflag_global != 0 if ENERGY_GLOBAL bit of eflag set + eflag_atom != 0 if ENERGY_ATOM bit of eflag set + eflag_either != 0 if eflag_global or eflag_atom is set + vflag_global != 0 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom != 0 if VIRIAL_ATOM bit of vflag set + no current support for centroid stress + vflag_either != 0 if vflag_global or vflag_atom is set ------------------------------------------------------------------------- */ void KSpace::ev_setup(int eflag, int vflag, int alloc) @@ -237,7 +239,7 @@ void KSpace::ev_setup(int eflag, int vflag, int alloc) vflag_either = vflag; vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); - vflag_atom = vflag & (VIRIAL_ATOM | VIRIAL_CENTROID); + vflag_atom = vflag & VIRIAL_ATOM; if (eflag_atom || vflag_atom) evflag_atom = 1; else evflag_atom = 0; diff --git a/src/kspace.h b/src/kspace.h index 110a790dfe..978daeace1 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -80,6 +80,11 @@ class KSpace : protected Pointers { int group_group_enable; // 1 if style supports group/group calculation + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented + // KOKKOS host/device flag and data masks ExecutionSpace execution_space; diff --git a/src/pair.cpp b/src/pair.cpp index 470c147798..2cb0b2b210 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -77,7 +77,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0; reinitflag = 1; - centroidstressflag = CENTROID_NOTAVAIL; + centroidstressflag = CENTROID_SAME; // pair_modify settings @@ -779,18 +779,21 @@ void Pair::del_tally_callback(Compute *ptr) setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag set the following flags, values are otherwise 0: - evflag = 1 if any bits of eflag or vflag are set - eflag_global = 1 if ENERGY_GLOBAL bit of eflag set - eflag_atom = 1 if ENERGY_ATOM bit of eflag set - eflag_either = 1 if eflag_global or eflag_atom is set - vflag_global = 1 if VIRIAL_PAIR bit of vflag set - vflag_global = 2 if VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_ATOM bit of vflag set - vflag_atom = 1 if VIRIAL_CENTROID bit of vflag set - and centroidstressflag != CENTROID_AVAIL - cvflag_atom = 1 if VIRIAL_CENTROID bit of vflag set - and centroidstressflag = CENTROID_AVAIL - vflag_either = 1 if any of vflag_global, vflag_atom, cvflag_atom is set + evflag != 0 if any bits of eflag or vflag are set + eflag_global != 0 if ENERGY_GLOBAL bit of eflag set + eflag_atom != 0 if ENERGY_ATOM bit of eflag set + eflag_either != 0 if eflag_global or eflag_atom is set + vflag_global = VIRIAL_PAIR if VIRIAL_PAIR bit of vflag set + vflag_global = VIRIAL_FDOTR if VIRIAL_FDOTR bit of vflag set + this setting also sets vflag_dotr = 1 if pair style supports it, + which unsets vflag_global and can also thus change other flags, + see logic at end of method + vflag_atom != 0 if VIRIAL_ATOM bit of vflag set + vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag != CENTROID_AVAIL + cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set + and centroidstressflag = CENTROID_AVAIL + vflag_either != 0 if any of vflag_global, vflag_atom, cvflag_atom is set centroidstressflag is set by the pair style to one of these values: CENTROID_SAME = same as two-body stress CENTROID_AVAIL = different and implemented @@ -809,19 +812,11 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); vflag_atom = vflag & VIRIAL_ATOM; - cvflag_atom = 0; - - if (vflag & VIRIAL_CENTROID) { - if (centroidstressflag & CENTROID_AVAIL) { - cvflag_atom = 1; - } else { - vflag_atom = 1; - } - // extra check, because both bits might be set - if (centroidstressflag & CENTROID_SAME) vflag_atom = 1; - } - - vflag_either = vflag_global || vflag_atom; + if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) + vflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) + cvflag_atom = 1; + vflag_either = vflag_global || vflag_atom || cvflag_atom; // reallocate per-atom arrays if necessary @@ -894,11 +889,10 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) if (vflag_global == VIRIAL_FDOTR && no_virial_fdotr_compute == 0) { vflag_fdotr = 1; vflag_global = 0; - if (vflag_atom == 0 && cvflag_atom == 0) vflag_either = 0; - if (vflag_either == 0 && eflag_either == 0) evflag = 0; + if (!vflag_atom == 0 && !cvflag_atom) vflag_either = 0; + if (!vflag_either == 0 && !eflag_either) evflag = 0; } else vflag_fdotr = 0; - // run ev_setup option for USER-TALLY computes if (num_tally_compute > 0) { diff --git a/src/pair.h b/src/pair.h index 5f931cea54..ff0ce82cc8 100644 --- a/src/pair.h +++ b/src/pair.h @@ -68,7 +68,7 @@ class Pair : protected Pointers { int spinflag; // 1 if compatible with spin solver int reinitflag; // 1 if compatible with fix adapt and alike - int centroidstressflag; // centroid atomic compared to two-body stress + int centroidstressflag; // centroid stress compared to two-body stress // CENTROID_SAME = same as two-body stress // CENTROID_AVAIL = different and implemented // CENTROID_NOTAVAIL = different, not yet implemented diff --git a/src/pair_beck.cpp b/src/pair_beck.cpp index 6a5875e59b..a6e63fc4ec 100644 --- a/src/pair_beck.cpp +++ b/src/pair_beck.cpp @@ -26,15 +26,12 @@ #include "error.h" #include "math_special.h" - using namespace LAMMPS_NS; using namespace MathSpecial; /* ---------------------------------------------------------------------- */ -PairBeck::PairBeck(LAMMPS *lmp) : Pair(lmp) { - centroidstressflag = CENTROID_SAME; -} +PairBeck::PairBeck(LAMMPS *lmp) : Pair(lmp) {} /* ---------------------------------------------------------------------- */ diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index d829495495..989c341add 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -32,7 +32,6 @@ using namespace MathConst; PairBuck::PairBuck(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index 65925f0b33..05b36d3620 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -36,7 +36,6 @@ using namespace MathConst; PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index a3653920be..44ddd424d9 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -28,9 +28,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) { - centroidstressflag = CENTROID_SAME; -} +PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) {} /* ---------------------------------------------------------------------- */ diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index f9be4eac96..20bae21594 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -29,7 +29,6 @@ #include "math_const.h" #include "error.h" - using namespace LAMMPS_NS; using namespace MathConst; @@ -43,9 +42,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairCoulDSF::PairCoulDSF(LAMMPS *lmp) : Pair(lmp) { - centroidstressflag = CENTROID_SAME; -} +PairCoulDSF::PairCoulDSF(LAMMPS *lmp) : Pair(lmp) {} /* ---------------------------------------------------------------------- */ diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index 57acf90153..4466651237 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -36,7 +36,6 @@ using namespace MathConst; PairCoulWolf::PairCoulWolf(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; // NOTE: single() method below is not yet correct - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 8f58d14e20..a62d220e7a 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -29,7 +29,6 @@ #include "suffix.h" - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ @@ -42,10 +41,6 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp), outerflag = 0; respaflag = 0; - - // assume pair hybrid always supports centroid atomic stress, - // so that cflag_atom gets set when needed - centroidstressflag = CENTROID_AVAIL; } /* ---------------------------------------------------------------------- */ @@ -95,12 +90,13 @@ void PairHybrid::compute(int eflag, int vflag) { int i,j,m,n; - // if no_virial_fdotr_compute is set and global component of - // incoming vflag = VIRIAL_FDOTR, then - // reset vflag as if global component were VIRIAL_PAIR + // check if no_virial_fdotr_compute is set and global component of + // incoming vflag = VIRIAL_FDOTR + // if so, reset vflag as if global component were VIRIAL_PAIR // necessary since one or more sub-styles cannot compute virial as F dot r - if (no_virial_fdotr_compute && (vflag & VIRIAL_FDOTR)) vflag = VIRIAL_PAIR | (vflag & ~VIRIAL_FDOTR); + if (no_virial_fdotr_compute && (vflag & VIRIAL_FDOTR)) + vflag = VIRIAL_PAIR | (vflag & ~VIRIAL_FDOTR); ev_init(eflag,vflag); @@ -165,10 +161,13 @@ void PairHybrid::compute(int eflag, int vflag) for (j = 0; j < 6; j++) vatom[i][j] += vatom_substyle[i][j]; } + + // substyles may be CENTROID_SAME or CENTROID_AVAIL + if (cvflag_atom) { n = atom->nlocal; if (force->newton_pair) n += atom->nghost; - if (styles[m]->centroidstressflag & CENTROID_AVAIL) { + if (styles[m]->centroidstressflag == CENTROID_AVAIL) { double **cvatom_substyle = styles[m]->cvatom; for (i = 0; i < n; i++) for (j = 0; j < 9; j++) @@ -386,6 +385,7 @@ void PairHybrid::flags() compute_flag = 0; respa_enable = 0; restartinfo = 0; + for (m = 0; m < nstyles; m++) { if (styles[m]->single_enable) ++single_enable; if (styles[m]->respa_enable) ++respa_enable; @@ -401,12 +401,26 @@ void PairHybrid::flags() if (styles[m]->dispersionflag) dispersionflag = 1; if (styles[m]->tip4pflag) tip4pflag = 1; if (styles[m]->compute_flag) compute_flag = 1; - if (styles[m]->centroidstressflag & CENTROID_NOTAVAIL) centroidstressflag |= CENTROID_NOTAVAIL; } single_enable = (single_enable == nstyles) ? 1 : 0; respa_enable = (respa_enable == nstyles) ? 1 : 0; restartinfo = (restartinfo == nstyles) ? 1 : 0; init_svector(); + + // set centroidstressflag for pair hybrid + // set to CENTROID_NOTAVAIL if any substyle is NOTAVAIL + // else set to CENTROID_AVAIL if any substyle is AVAIL + // else set to CENTROID_SAME if all substyles are SAME + + centroidstressflag = CENTROID_SAME; + + for (m = 0; m < nstyles; m++) { + if (styles[m]->centroidstressflag == CENTROID_NOTAVAIL) + centroidstressflag == CENTROID_NOTAVAIL; + if (centroidstyle == CENTROID_SAME && + styles[m]->centroidstressflag == CENTROID_AVAIL) + centroidstressflag == CENTROID_AVAIL; + } } /* ---------------------------------------------------------------------- diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index 5dd64ff6ae..7fe4757358 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -32,9 +32,7 @@ using namespace PairLJCubicConstants; /* ---------------------------------------------------------------------- */ -PairLJCubic::PairLJCubic(LAMMPS *lmp) : Pair(lmp) { - centroidstressflag = CENTROID_SAME; -} +PairLJCubic::PairLJCubic(LAMMPS *lmp) : Pair(lmp) {} /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index c68c106156..32ac15da79 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -31,7 +31,6 @@ #include "memory.h" #include "error.h" - using namespace LAMMPS_NS; using namespace MathConst; @@ -41,7 +40,6 @@ PairLJCut::PairLJCut(LAMMPS *lmp) : Pair(lmp) { respa_enable = 1; writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index 97e26e78b8..9ed84bd1a4 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -33,7 +33,6 @@ using namespace MathConst; PairLJCutCoulCut::PairLJCutCoulCut(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index 7d238aa720..3382ca1986 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -46,7 +46,6 @@ using namespace MathConst; PairLJCutCoulDSF::PairLJCutCoulDSF(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp index 0b9a3abce1..f75422b684 100644 --- a/src/pair_lj_cut_coul_wolf.cpp +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -37,7 +37,6 @@ PairLJCutCoulWolf::PairLJCutCoulWolf(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index d22d7335db..bc6ef98785 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -32,7 +32,6 @@ using namespace MathConst; PairLJExpand::PairLJExpand(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index f9726dc3d3..3f047d2334 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -26,7 +26,6 @@ #include "memory.h" #include "error.h" - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ @@ -34,7 +33,6 @@ using namespace LAMMPS_NS; PairLJGromacsCoulGromacs::PairLJGromacsCoulGromacs(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index 9f51627a19..f45dbaa6bc 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -33,7 +33,6 @@ using namespace LAMMPS_NS; PairLJSmooth::PairLJSmooth(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 6c7d678842..54c0f2612d 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -25,14 +25,12 @@ #include "memory.h" #include "error.h" - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) { single_hessian_enable = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index 08247c51d4..6c67a8ef55 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -22,7 +22,6 @@ #include "memory.h" #include "error.h" - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ @@ -30,7 +29,6 @@ using namespace LAMMPS_NS; PairMorse::PairMorse(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp index ec570c0119..8decaa42a7 100644 --- a/src/pair_ufm.cpp +++ b/src/pair_ufm.cpp @@ -28,7 +28,6 @@ #include "memory.h" #include "error.h" - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ @@ -36,7 +35,6 @@ using namespace LAMMPS_NS; PairUFM::PairUFM(LAMMPS *lmp) : Pair(lmp) { writedata = 1; - centroidstressflag = CENTROID_SAME; } /* ---------------------------------------------------------------------- */ From 8ca690acd3c6400281092a169d83dc70ad72c12a Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 18 Nov 2020 12:22:06 -0700 Subject: [PATCH 176/195] missed one file --- src/improper.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/improper.cpp b/src/improper.cpp index b46e27bb2d..c4b691f6d5 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -75,12 +75,12 @@ void Improper::init() setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag set the following flags, values are otherwise 0: - evflag = 1 if any bits of eflag or vflag are set - eflag_global = 1 if ENERGY_GLOBAL bit of eflag set - eflag_atom = 1 if ENERGY_ATOM bit of eflag set - eflag_either = 1 if eflag_global or eflag_atom is set - vflag_global = 1 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set - vflag_atom = 1 if VIRIAL_ATOM bit of vflag set + evflag != 0 if any bits of eflag or vflag are set + eflag_global != 0 if ENERGY_GLOBAL bit of eflag set + eflag_atom != 0 if ENERGY_ATOM bit of eflag set + eflag_either != 0 if eflag_global or eflag_atom is set + vflag_global != 0 if VIRIAL_PAIR or VIRIAL_FDOTR bit of vflag set + vflag_atom != 0 if VIRIAL_ATOM bit of vflag set vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set and centroidstressflag != CENTROID_AVAIL cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set From 3ee6203e5a6c79c82217437fa071bd1781c381f9 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 18 Nov 2020 12:51:24 -0700 Subject: [PATCH 177/195] simplification to Pair::ev_setup() --- src/pair.cpp | 39 ++++++++++++++------------------------- 1 file changed, 14 insertions(+), 25 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index 2cb0b2b210..bf43168407 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -779,21 +779,19 @@ void Pair::del_tally_callback(Compute *ptr) setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag set the following flags, values are otherwise 0: - evflag != 0 if any bits of eflag or vflag are set eflag_global != 0 if ENERGY_GLOBAL bit of eflag set eflag_atom != 0 if ENERGY_ATOM bit of eflag set eflag_either != 0 if eflag_global or eflag_atom is set - vflag_global = VIRIAL_PAIR if VIRIAL_PAIR bit of vflag set - vflag_global = VIRIAL_FDOTR if VIRIAL_FDOTR bit of vflag set - this setting also sets vflag_dotr = 1 if pair style supports it, - which unsets vflag_global and can also thus change other flags, - see logic at end of method + vflag_global != 0 if VIRIAL_PAIR bit of vflag set + vflag_global != 0 if VIRIAL_FDOTR bit of vflag is set but no_virial_fdotr = 1 + vflag_fdotr != 0 if VIRIAL_FDOTR bit of vflag set and no_virial_fdotr = 0 vflag_atom != 0 if VIRIAL_ATOM bit of vflag set vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set and centroidstressflag != CENTROID_AVAIL cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set and centroidstressflag = CENTROID_AVAIL vflag_either != 0 if any of vflag_global, vflag_atom, cvflag_atom is set + evflag != 0 if eflag_either or vflag_either is set centroidstressflag is set by the pair style to one of these values: CENTROID_SAME = same as two-body stress CENTROID_AVAIL = different and implemented @@ -804,20 +802,20 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) { int i,n; - evflag = 1; - eflag_either = eflag; eflag_global = eflag & ENERGY_GLOBAL; eflag_atom = eflag & ENERGY_ATOM; - - vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); + + vflag_global = vflag & VIRIAL_PAIR; + if (vflag & VIRIAL_FDOTR && no_virial_fdotr_compute == 1) vflag_global = 1; + if (vflag & VIRIAL_FDOTR && no_virial_fdotr_compute == 0) vflag_fdotr = 1; vflag_atom = vflag & VIRIAL_ATOM; - if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) - vflag_atom = 1; - if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) - cvflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) cvflag_atom = 1; vflag_either = vflag_global || vflag_atom || cvflag_atom; + evflag = eflag_either || vflag_either; + // reallocate per-atom arrays if necessary if (eflag_atom && atom->nmax > maxeatom) { @@ -882,17 +880,6 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) } } - // if vflag_global = VIRIAL_FDOTR and pair::compute() calls virial_fdotr_compute() - // compute global virial via (F dot r) instead of via pairwise summation - // unset other flags as appropriate - - if (vflag_global == VIRIAL_FDOTR && no_virial_fdotr_compute == 0) { - vflag_fdotr = 1; - vflag_global = 0; - if (!vflag_atom == 0 && !cvflag_atom) vflag_either = 0; - if (!vflag_either == 0 && !eflag_either) evflag = 0; - } else vflag_fdotr = 0; - // run ev_setup option for USER-TALLY computes if (num_tally_compute > 0) { @@ -1575,6 +1562,8 @@ void Pair::virial_fdotr_compute() double **x = atom->x; double **f = atom->f; + for (int i = 0; i < 6; i++) virial[i] = 0.0; + // sum over force on all particles including ghosts if (neighbor->includegroup == 0) { From 006fae0ee1ddbd7439fc502172054bf2aac925c8 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 18 Nov 2020 12:52:59 -0700 Subject: [PATCH 178/195] one more optimization --- src/pair.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/pair.cpp b/src/pair.cpp index bf43168407..ec7bd8d94f 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -815,7 +815,8 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) vflag_either = vflag_global || vflag_atom || cvflag_atom; evflag = eflag_either || vflag_either; - + if (!evflag) return; + // reallocate per-atom arrays if necessary if (eflag_atom && atom->nmax > maxeatom) { From c62c907281a461d9934d29b190b14e1626581de6 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 18 Nov 2020 13:02:07 -0700 Subject: [PATCH 179/195] doc string tweak --- src/pair_hybrid.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index a62d220e7a..64c7e599b5 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -101,7 +101,7 @@ void PairHybrid::compute(int eflag, int vflag) ev_init(eflag,vflag); // check if global component of incoming vflag = VIRIAL_FDOTR - // if so, reset vflag passed to substyle as if it were VIRIAL_NONE + // if so, reset vflag passed to substyle so VIRIAL_FDOTR is turned off // necessary so substyle will not invoke virial_fdotr_compute() int vflag_substyle; From 5691ec3dfdfeab73930f5efc0a81ac0124c44d75 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 18 Nov 2020 15:05:11 -0700 Subject: [PATCH 180/195] insure cvflag is zero, other tweaks --- src/MOLECULE/fix_cmap.cpp | 3 +-- src/POEMS/fix_poems.cpp | 1 + src/USER-MISC/pair_agni.cpp | 1 + src/angle.cpp | 3 ++- src/bond.cpp | 2 +- src/compute_centroid_stress_atom.cpp | 13 +++++++------ src/dihedral.cpp | 3 ++- src/force.h | 6 +++--- src/improper.cpp | 3 ++- src/kspace.cpp | 5 +++-- src/pair.cpp | 3 ++- src/pair_hybrid.cpp | 2 +- 12 files changed, 26 insertions(+), 19 deletions(-) diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index ab5c0a7323..f48d5254cf 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -42,8 +42,6 @@ #include "memory.h" #include "error.h" - - using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; @@ -74,6 +72,7 @@ FixCMAP::FixCMAP(LAMMPS *lmp, int narg, char **arg) : restart_peratom = 1; peatom_flag = 1; virial_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; thermo_virial = 1; peratom_freq = 1; scalar_flag = 1; diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp index fb39c21f2a..a220216fdd 100644 --- a/src/POEMS/fix_poems.cpp +++ b/src/POEMS/fix_poems.cpp @@ -74,6 +74,7 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) : time_integrate = 1; rigid_flag = 1; virial_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; thermo_virial = 1; dof_flag = 1; diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index c9f6aff689..afb457d9e4 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -20,6 +20,7 @@ #include "atom.h" #include "citeme.h" #include "comm.h" +#include "force.h" #include "error.h" #include "math_const.h" #include "math_special.h" diff --git a/src/angle.cpp b/src/angle.cpp index 25eab2b752..110719d432 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -77,7 +77,7 @@ void Angle::init() /* ---------------------------------------------------------------------- setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag - set the following flags, values are otherwise 0: + set the following flags, values are otherwise set to 0: evflag != 0 if any bits of eflag or vflag are set eflag_global != 0 if ENERGY_GLOBAL bit of eflag set eflag_atom != 0 if ENERGY_ATOM bit of eflag set @@ -105,6 +105,7 @@ void Angle::ev_setup(int eflag, int vflag, int alloc) vflag_atom = vflag & VIRIAL_ATOM; if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1; + cvflag_atom = 0; if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) cvflag_atom = 1; vflag_either = vflag_global || vflag_atom || cvflag_atom; diff --git a/src/bond.cpp b/src/bond.cpp index 89265915fb..16d3c43dea 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -81,7 +81,7 @@ void Bond::init() /* ---------------------------------------------------------------------- setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag - set the following flags, values are otherwise 0: + set the following flags, values are otherwise set to 0: evflag != 0 if any bits of eflag or vflag are set eflag_global != 0 if ENERGY_GLOBAL bit of eflag set eflag_atom != 0 if ENERGY_ATOM bit of eflag set diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 15be95bee1..3de2c3dada 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -222,6 +222,7 @@ void ComputeCentroidStressAtom::compute_peratom() // per-atom virial and per-atom centroid virial are the same for bonds // bond styles are all CENTROID_SAME // all other styles are CENTROID_AVAIL or CENTROID_NOTAVAIL + // add KSpace when it becomes supported if (bondflag && force->bond) { double **vatom = force->bond->vatom; @@ -254,12 +255,12 @@ void ComputeCentroidStressAtom::compute_peratom() stress[i][j] += cvatom[i][j]; } - if (kspaceflag && force->kspace && force->kspace->compute_flag) { - double **vatom = force->kspace->vatom; - for (i = 0; i < nkspace; i++) - for (j = 0; j < 9; j++) - stress[i][j] += cvatom[i][j]; - } + //if (kspaceflag && force->kspace && force->kspace->compute_flag) { + // double **vatom = force->kspace->vatom; + // for (i = 0; i < nkspace; i++) + // for (j = 0; j < 9; j++) + // stress[i][j] += cvatom[i][j]; + // } // add in per-atom contributions from relevant fixes // skip if vatom = nullptr diff --git a/src/dihedral.cpp b/src/dihedral.cpp index 68c69fa787..4680b6f67d 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -76,7 +76,7 @@ void Dihedral::init() /* ---------------------------------------------------------------------- setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag - set the following flags, values are otherwise 0: + set the following flags, values are otherwise set to 0: evflag != 0 if any bits of eflag or vflag are set eflag_global != 0 if ENERGY_GLOBAL bit of eflag set eflag_atom != 0 if ENERGY_ATOM bit of eflag set @@ -104,6 +104,7 @@ void Dihedral::ev_setup(int eflag, int vflag, int alloc) vflag_atom = vflag & VIRIAL_ATOM; if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1; + cvflag_atom = 0; if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) cvflag_atom = 1; vflag_either = vflag_global || vflag_atom || cvflag_atom; diff --git a/src/force.h b/src/force.h index 9be26bd2a7..b087b8e187 100644 --- a/src/force.h +++ b/src/force.h @@ -41,9 +41,9 @@ enum { }; enum { - CENTROID_SAME = 0x01, - CENTROID_AVAIL = 0x02, - CENTROID_NOTAVAIL = 0x04 + CENTROID_SAME = 0, + CENTROID_AVAIL = 1, + CENTROID_NOTAVAIL = 2 }; class Force : protected Pointers { diff --git a/src/improper.cpp b/src/improper.cpp index c4b691f6d5..6e0f829733 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -74,7 +74,7 @@ void Improper::init() /* ---------------------------------------------------------------------- setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag - set the following flags, values are otherwise 0: + set the following flags, values are otherwise set to 0: evflag != 0 if any bits of eflag or vflag are set eflag_global != 0 if ENERGY_GLOBAL bit of eflag set eflag_atom != 0 if ENERGY_ATOM bit of eflag set @@ -102,6 +102,7 @@ void Improper::ev_setup(int eflag, int vflag, int alloc) vflag_atom = vflag & VIRIAL_ATOM; if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1; + cvflag_atom = 0; if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) cvflag_atom = 1; vflag_either = vflag_global || vflag_atom || cvflag_atom; diff --git a/src/kspace.cpp b/src/kspace.cpp index a6dd5fdffb..594fd1ba8d 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -88,7 +88,7 @@ KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp) maxeatom = maxvatom = 0; eatom = nullptr; vatom = nullptr; - centroidstressatom = NOTAVAIL; + centroidstressflag = CENTROID_NOTAVAIL; execution_space = Host; datamask_read = ALL_MASK; @@ -216,7 +216,7 @@ void KSpace::pair_check() /* ---------------------------------------------------------------------- setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag - set the following flags, values are otherwise 0: + set the following flags, values are otherwise set to 0: evflag != 0 if any bits of eflag or vflag are set eflag_global != 0 if ENERGY_GLOBAL bit of eflag set eflag_atom != 0 if ENERGY_ATOM bit of eflag set @@ -225,6 +225,7 @@ void KSpace::pair_check() vflag_atom != 0 if VIRIAL_ATOM bit of vflag set no current support for centroid stress vflag_either != 0 if vflag_global or vflag_atom is set + evflag_atom != 0 if eflag_atom or vflag_atom is set ------------------------------------------------------------------------- */ void KSpace::ev_setup(int eflag, int vflag, int alloc) diff --git a/src/pair.cpp b/src/pair.cpp index ec7bd8d94f..74a03fbed9 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -778,7 +778,7 @@ void Pair::del_tally_callback(Compute *ptr) /* ---------------------------------------------------------------------- setup for energy, virial computation see integrate::ev_set() for bitwise settings of eflag/vflag - set the following flags, values are otherwise 0: + set the following flags, values are otherwise set to 0: eflag_global != 0 if ENERGY_GLOBAL bit of eflag set eflag_atom != 0 if ENERGY_ATOM bit of eflag set eflag_either != 0 if eflag_global or eflag_atom is set @@ -811,6 +811,7 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) if (vflag & VIRIAL_FDOTR && no_virial_fdotr_compute == 0) vflag_fdotr = 1; vflag_atom = vflag & VIRIAL_ATOM; if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1; + cvflag_atom = 0; if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) cvflag_atom = 1; vflag_either = vflag_global || vflag_atom || cvflag_atom; diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 64c7e599b5..41c90942b7 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -417,7 +417,7 @@ void PairHybrid::flags() for (m = 0; m < nstyles; m++) { if (styles[m]->centroidstressflag == CENTROID_NOTAVAIL) centroidstressflag == CENTROID_NOTAVAIL; - if (centroidstyle == CENTROID_SAME && + if (centroidstressflag == CENTROID_SAME && styles[m]->centroidstressflag == CENTROID_AVAIL) centroidstressflag == CENTROID_AVAIL; } From 6d0c8e71de6dd3d2b760ad237b4aee41962260ce Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 18 Nov 2020 17:51:04 -0500 Subject: [PATCH 181/195] Correct assignment of centroidstressflag --- src/pair_hybrid.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 41c90942b7..07206dc518 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -416,10 +416,10 @@ void PairHybrid::flags() for (m = 0; m < nstyles; m++) { if (styles[m]->centroidstressflag == CENTROID_NOTAVAIL) - centroidstressflag == CENTROID_NOTAVAIL; + centroidstressflag = CENTROID_NOTAVAIL; if (centroidstressflag == CENTROID_SAME && styles[m]->centroidstressflag == CENTROID_AVAIL) - centroidstressflag == CENTROID_AVAIL; + centroidstressflag = CENTROID_AVAIL; } } From 9ea025295dd02683a7d3419c9b3db0172cc856a8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Nov 2020 11:33:15 -0500 Subject: [PATCH 182/195] need to define LAMMPS_LIB_MPI to make `lammps_open()` visible --- unittest/c-library/test_library_mpi.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp index 36c386144c..a1780f4043 100644 --- a/unittest/c-library/test_library_mpi.cpp +++ b/unittest/c-library/test_library_mpi.cpp @@ -1,5 +1,6 @@ // unit tests for checking LAMMPS configuration settings through the library interface +#define LAMMPS_LIB_MPI 1 #include "lammps.h" #include "library.h" #include "timer.h" From 3d7fd453c3cba42190753e1c547fc3ff6e0100cc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Nov 2020 13:47:23 -0500 Subject: [PATCH 183/195] allow extracting variables that are not atom or equal style compatible --- src/library.cpp | 52 ++++++++++++++++++++++++++++--------------------- src/library.h | 2 +- 2 files changed, 31 insertions(+), 23 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index b98e439aa7..b0c6d3649c 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1811,36 +1811,44 @@ void *lammps_extract_fix(void *handle, char *id, int style, int type, \verbatim embed:rst This function returns a pointer to data from a LAMMPS :doc:`variable` -identified by its name. The variable must be either an *equal*\ -style -compatible or an *atom*\ -style variable. Variables of style *internal* +identified by its name. When the variable is either an *equal*\ -style +compatible or an *atom*\ -style variable the variable is evaluated and +the corresponding value(s) returned. Variables of style *internal* are compatible with *equal*\ -style variables and so are *python*\ --style variables, if they return a numeric value. The function returns +-style variables, if they return a numeric value. For other +variable styles their string value is returned. The function returns ``NULL`` when a variable of the provided *name* is not found or of an incompatible style. The *group* argument is only used for *atom*\ -style variables and ignored otherwise. If set to ``NULL`` when extracting data from and *atom*\ -style variable, the group is assumed to be "all". -.. note:: +When requesting data from an *equal*\ -style or compatible variable +this function allocates storage for a single double value, copies the +returned value to it, and returns a pointer to the location of the +copy. Therefore the allocated storage needs to be freed after its +use to avoid a memory leak. Example: - When requesting data from an *equal*\ -style or compatible variable - this function allocates storage for a single double value, copies the - returned value to it, and returns a pointer to the location of the - copy. Therefore the allocated storage needs to be freed after its - use to avoid a memory leak. Example: +.. code-block:: c - .. code-block:: c + double *dptr = (double *) lammps_extract_variable(handle,name,NULL); + double value = *dptr; + lammps_free((void *)dptr); - double *dptr = (double *) lammps_extract_variable(handle,name,NULL); - double value = *dptr; - lammps_free((void *)dptr); +For *atom*\ -style variables the data returned is a pointer to an +allocated block of storage of double of the length ``atom->nlocal``. +Since the data is returned a copy, the location will persist, but its +content will not be updated, in case the variable is re-evaluated. +To avoid a memory leak this pointer needs to be freed after use in +the calling program. - For *atom*\ -style variables the data returned is a pointer to an - allocated block of storage of double of the length ``atom->nlocal``. - To avoid a memory leak, also this pointer needs to be freed after use. +For other variable styles the returned pointer needs to be cast to +a char pointer. -Since the data is returned as copies, the location will persist, but its -values will not be updated, in case the variable is re-evaluated. +.. code-block:: c + + const char *cptr = (const char *) lammps_extract_variable(handle,name,NULL); + printf("The value of variable %s is %s\n", name, cptr); .. note:: @@ -1858,7 +1866,7 @@ values will not be updated, in case the variable is re-evaluated. * \return pointer (cast to ``void *``) to the location of the * requested data or ``NULL`` if not found. */ -void *lammps_extract_variable(void *handle, char *name, char *group) +void *lammps_extract_variable(void *handle, const char *name, const char *group) { LAMMPS *lmp = (LAMMPS *) handle; @@ -1871,9 +1879,7 @@ void *lammps_extract_variable(void *handle, char *name, char *group) double *dptr = (double *) malloc(sizeof(double)); *dptr = lmp->input->variable->compute_equal(ivar); return (void *) dptr; - } - - if (lmp->input->variable->atomstyle(ivar)) { + } else if (lmp->input->variable->atomstyle(ivar)) { if (group == nullptr) group = (char *)"all"; int igroup = lmp->group->find(group); if (igroup < 0) return nullptr; @@ -1881,6 +1887,8 @@ void *lammps_extract_variable(void *handle, char *name, char *group) double *vector = (double *) malloc(nlocal*sizeof(double)); lmp->input->variable->compute_atom(ivar,igroup,vector,1,0); return (void *) vector; + } else { + return lmp->input->variable->retrieve(name); } } END_CAPTURE diff --git a/src/library.h b/src/library.h index a38ea2dc82..7806903e49 100644 --- a/src/library.h +++ b/src/library.h @@ -140,7 +140,7 @@ void *lammps_extract_atom(void *handle, const char *name); void *lammps_extract_compute(void *handle, char *id, int, int); void *lammps_extract_fix(void *handle, char *, int, int, int, int); -void *lammps_extract_variable(void *handle, char *, char *); +void *lammps_extract_variable(void *handle, const char *, const char *); int lammps_set_variable(void *, char *, char *); /* ---------------------------------------------------------------------- From 949274a2a4c37eb6b159907db21c0a70f5310440 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Nov 2020 13:48:28 -0500 Subject: [PATCH 184/195] refactor handling of partition arguments so it does not modify the string passed --- src/universe.cpp | 32 +++++++++++++------------------- 1 file changed, 13 insertions(+), 19 deletions(-) diff --git a/src/universe.cpp b/src/universe.cpp index 4abaa5fa1c..3f58c4a074 100644 --- a/src/universe.cpp +++ b/src/universe.cpp @@ -158,7 +158,6 @@ void Universe::reorder(char *style, char *arg) void Universe::add_world(char *str) { int n,nper; - char *ptr; n = 1; nper = 0; @@ -171,28 +170,23 @@ void Universe::add_world(char *str) // str may not be empty and may only consist of digits or 'x' - size_t len = strlen(str); - if (len < 1) valid = false; - for (size_t i=0; i < len; ++i) - if (isdigit(str[i]) || str[i] == 'x') continue; - else valid = false; + std::string part(str); + if (part.size() == 0) valid = false; + if (part.find_first_not_of("0123456789x") != std::string::npos) valid = false; if (valid) { - if ((ptr = strchr(str,'x')) != nullptr) { + std::size_t found = part.find_first_of("x"); - // 'x' may not be the first or last character + // 'x' may not be the first or last character - if (ptr == str) { - valid = false; - } else if (strlen(str) == len-1) { - valid = false; - } else { - *ptr = '\0'; - n = atoi(str); - nper = atoi(ptr+1); - *ptr = 'x'; - } - } else nper = atoi(str); + if ((found == 0) || (found == (part.size() - 1))) { + valid = false; + } else if (found == std::string::npos) { + nper = atoi(part.c_str()); + } else { + n = atoi(part.substr(0,found).c_str()); + nper = atoi(part.substr(found-1).c_str());\ + } } // require minimum of 1 partition with 1 processor From c7247aaaafe3a2a00ff8cddaf4587d5cd2bf0cfe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Nov 2020 13:49:10 -0500 Subject: [PATCH 185/195] provide access to universe and world size and rank information. and number of OpenMP threads --- src/library.cpp | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/src/library.cpp b/src/library.cpp index b0c6d3649c..0a8e70bc95 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -839,9 +839,19 @@ not recognized, the function returns -1. * - box_exist - 1 if the simulation box is defined, 0 if not. See :doc:`create_box`. + * - nthreads + - Number of requested OpenMP threads for LAMMPS' execution * - triclinic - 1 if the the simulation box is triclinic, 0 if orthogonal. See :doc:`change_box`. + * - universe_rank + - MPI rank on LAMMPS' universe communicator (0 <= universe_rank < universe_size) + * - universe_size + - Number of ranks on LAMMPS' universe communicator (world_size <= universe_size) + * - world_rank + - MPI rank on LAMMPS' world communicator (0 <= world_rank < world_size) + * - world_size + - Number of ranks on LAMMPS' world communicator .. _extract_system_sizes: @@ -925,6 +935,12 @@ int lammps_extract_setting(void *handle, const char *keyword) if (strcmp(keyword,"box_exist") == 0) return lmp->domain->box_exist; if (strcmp(keyword,"triclinic") == 0) return lmp->domain->triclinic; + if (strcmp(keyword,"universe_rank") == 0) return lmp->universe->me; + if (strcmp(keyword,"universe_size") == 0) return lmp->universe->nprocs; + if (strcmp(keyword,"world_rank") == 0) return lmp->comm->me; + if (strcmp(keyword,"world_size") == 0) return lmp->comm->nprocs; + if (strcmp(keyword,"nthreads") == 0) return lmp->comm->nthreads; + if (strcmp(keyword,"nlocal") == 0) return lmp->atom->nlocal; if (strcmp(keyword,"nghost") == 0) return lmp->atom->nghost; if (strcmp(keyword,"nall") == 0) return lmp->atom->nlocal+lmp->atom->nghost; From 6acc69ddd2a180723666de23bae37ab01c316b7e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Nov 2020 13:51:32 -0500 Subject: [PATCH 186/195] reformat with clang-format --- unittest/c-library/test_library_mpi.cpp | 122 ++++++++++++------------ 1 file changed, 61 insertions(+), 61 deletions(-) diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp index a1780f4043..f6aca0d89b 100644 --- a/unittest/c-library/test_library_mpi.cpp +++ b/unittest/c-library/test_library_mpi.cpp @@ -27,18 +27,17 @@ TEST(MPI, global_box) double boxlo[3]; double boxhi[3]; - double xy = 0.0; - double yz = 0.0; - double xz = 0.0; + double xy = 0.0; + double yz = 0.0; + double xz = 0.0; int pflags[3]; int boxflag; ::testing::internal::CaptureStdout(); - const char *args[] = {"LAMMPS_test", "-log", "none", - "-echo", "screen", "-nocite"}; - char **argv = (char **)args; - int argc = sizeof(args) / sizeof(char *); - void * lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); + const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); lammps_command(lmp, "units lj"); lammps_command(lmp, "atom_style atomic"); lammps_command(lmp, "region box block 0 2 0 2 0 2"); @@ -71,18 +70,17 @@ TEST(MPI, sub_box) double boxlo[3]; double boxhi[3]; - double xy = 0.0; - double yz = 0.0; - double xz = 0.0; + double xy = 0.0; + double yz = 0.0; + double xz = 0.0; int pflags[3]; int boxflag; ::testing::internal::CaptureStdout(); - const char *args[] = {"LAMMPS_test", "-log", "none", - "-echo", "screen", "-nocite"}; - char **argv = (char **)args; - int argc = sizeof(args) / sizeof(char *); - void * lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); + const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); lammps_command(lmp, "units lj"); lammps_command(lmp, "atom_style atomic"); lammps_command(lmp, "region box block 0 2 0 2 0 2"); @@ -99,8 +97,8 @@ TEST(MPI, sub_box) EXPECT_EQ(boxhi[1], 2.0); EXPECT_EQ(boxhi[2], 2.0); - double * sublo = (double*)lammps_extract_global(lmp, "sublo"); - double * subhi = (double*)lammps_extract_global(lmp, "subhi"); + double *sublo = (double *)lammps_extract_global(lmp, "sublo"); + double *subhi = (double *)lammps_extract_global(lmp, "subhi"); ASSERT_NE(sublo, nullptr); ASSERT_NE(subhi, nullptr); @@ -119,26 +117,25 @@ TEST(MPI, sub_box) class MPITest : public ::testing::Test { public: - void command(const std::string &line) { - lammps_command(lmp, line.c_str()); - } + void command(const std::string &line) { lammps_command(lmp, line.c_str()); } protected: - const char * testbinary = "LAMMPSTest"; + const char *testbinary = "LAMMPSTest"; void *lmp; void SetUp() override { - const char *args[] = { testbinary, "-log", "none", "-echo", "screen", "-nocite"}; - char **argv = (char **)args; - int argc = sizeof(args) / sizeof(char *); + const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); if (!verbose) ::testing::internal::CaptureStdout(); lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); InitSystem(); if (!verbose) ::testing::internal::GetCapturedStdout(); } - virtual void InitSystem() { + virtual void InitSystem() + { command("units lj"); command("atom_style atomic"); command("atom_modify map yes"); @@ -169,78 +166,81 @@ protected: #if !defined(LAMMPS_BIGBIG) -TEST_F(MPITest, gather) { +TEST_F(MPITest, gather) +{ int64_t natoms = (int64_t)lammps_get_natoms(lmp); ASSERT_EQ(natoms, 32); - int * p_nlocal = (int*)lammps_extract_global(lmp, "nlocal"); - int nlocal = *p_nlocal; + int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal"); + int nlocal = *p_nlocal; EXPECT_LT(nlocal, 32); EXPECT_EQ(nlocal, 8); // get the entire x on all procs - double * x = new double[natoms * 3]; - lammps_gather(lmp, (char*)"x", 1, 3, x); + double *x = new double[natoms * 3]; + lammps_gather(lmp, (char *)"x", 1, 3, x); - int * tag = (int*)lammps_extract_atom(lmp, "id"); - double ** x_local = (double**)lammps_extract_atom(lmp, "x"); + int *tag = (int *)lammps_extract_atom(lmp, "id"); + double **x_local = (double **)lammps_extract_atom(lmp, "x"); // each proc checks its local atoms - for(int i = 0; i < nlocal; i++) { - int64_t j = tag[i]-1; - double * x_i = x_local[i]; - double * x_g = &x[j*3]; + for (int i = 0; i < nlocal; i++) { + int64_t j = tag[i] - 1; + double *x_i = x_local[i]; + double *x_g = &x[j * 3]; EXPECT_DOUBLE_EQ(x_g[0], x_i[0]); EXPECT_DOUBLE_EQ(x_g[1], x_i[1]); EXPECT_DOUBLE_EQ(x_g[2], x_i[2]); } - delete [] x; + delete[] x; } -TEST_F(MPITest, scatter) { - int * p_nlocal = (int*)lammps_extract_global(lmp, "nlocal"); - int nlocal = *p_nlocal; - double * x_orig = new double[3*nlocal]; - double ** x_local = (double**)lammps_extract_atom(lmp, "x"); +TEST_F(MPITest, scatter) +{ + int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal"); + int nlocal = *p_nlocal; + double *x_orig = new double[3 * nlocal]; + double **x_local = (double **)lammps_extract_atom(lmp, "x"); // make copy of original local x vector - for(int i = 0; i < nlocal; i++) { - int j = 3*i; - x_orig[j] = x_local[i][0]; + for (int i = 0; i < nlocal; i++) { + int j = 3 * i; + x_orig[j] = x_local[i][0]; x_orig[j + 1] = x_local[i][1]; x_orig[j + 2] = x_local[i][2]; } // get the entire x on all procs int64_t natoms = (int64_t)lammps_get_natoms(lmp); - double * x = new double[natoms * 3]; - lammps_gather(lmp, (char*)"x", 1, 3, x); + double *x = new double[natoms * 3]; + lammps_gather(lmp, (char *)"x", 1, 3, x); // shift all coordinates by 0.001 const double delta = 0.001; - for(int64_t i = 0; i < 3*natoms; i++) x[i] += delta; + for (int64_t i = 0; i < 3 * natoms; i++) + x[i] += delta; // update positions of all atoms - lammps_scatter(lmp, (char*)"x", 1, 3, x); - delete [] x; + lammps_scatter(lmp, (char *)"x", 1, 3, x); + delete[] x; x = nullptr; // get new nlocal and x_local - p_nlocal = (int*)lammps_extract_global(lmp, "nlocal"); - nlocal = *p_nlocal; - x_local = (double**)lammps_extract_atom(lmp, "x"); + p_nlocal = (int *)lammps_extract_global(lmp, "nlocal"); + nlocal = *p_nlocal; + x_local = (double **)lammps_extract_atom(lmp, "x"); ASSERT_EQ(nlocal, 8); // each proc checks its local atoms for shift - for(int i = 0; i < nlocal; i++) { - double * x_a = x_local[i]; - double * x_b = &x_orig[i*3]; - EXPECT_DOUBLE_EQ(x_a[0], x_b[0]+delta); - EXPECT_DOUBLE_EQ(x_a[1], x_b[1]+delta); - EXPECT_DOUBLE_EQ(x_a[2], x_b[2]+delta); + for (int i = 0; i < nlocal; i++) { + double *x_a = x_local[i]; + double *x_b = &x_orig[i * 3]; + EXPECT_DOUBLE_EQ(x_a[0], x_b[0] + delta); + EXPECT_DOUBLE_EQ(x_a[1], x_b[1] + delta); + EXPECT_DOUBLE_EQ(x_a[2], x_b[2] + delta); } - delete [] x_orig; + delete[] x_orig; } #endif From 7450d9547ac88ff7e1a36fbfc28394c4818b8227 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Nov 2020 13:52:26 -0500 Subject: [PATCH 187/195] add tests for accessing world/universe size and rank with different MPI settings --- unittest/c-library/test_library_mpi.cpp | 82 +++++++++++++++++++ .../c-library/test_library_properties.cpp | 6 ++ 2 files changed, 88 insertions(+) diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp index f6aca0d89b..029af72c84 100644 --- a/unittest/c-library/test_library_mpi.cpp +++ b/unittest/c-library/test_library_mpi.cpp @@ -115,6 +115,78 @@ TEST(MPI, sub_box) ::testing::internal::GetCapturedStdout(); }; +TEST(MPI, split_comm) +{ + int nprocs, me, color, key; + MPI_Comm newcomm; + lammps_mpi_init(); + MPI_Comm_size(MPI_COMM_WORLD, &nprocs); + MPI_Comm_rank(MPI_COMM_WORLD, &me); + color = me % 2; + key = me; + + MPI_Comm_split(MPI_COMM_WORLD, color, key, &newcomm); + + const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + void *lmp = lammps_open(argc, argv, newcomm, nullptr); + lammps_command(lmp, "units lj"); + lammps_command(lmp, "atom_style atomic"); + lammps_command(lmp, "region box block 0 2 0 2 0 2"); + lammps_command(lmp, "create_box 1 box"); + + MPI_Comm_size(newcomm, &nprocs); + MPI_Comm_rank(newcomm, &me); + EXPECT_EQ(nprocs, 2); + EXPECT_GT(me, -1); + EXPECT_LT(me, 2); + EXPECT_EQ(lammps_extract_setting(lmp, "universe_size"), nprocs); + EXPECT_EQ(lammps_extract_setting(lmp, "universe_rank"), me); + EXPECT_EQ(lammps_extract_setting(lmp, "world_size"), nprocs); + EXPECT_EQ(lammps_extract_setting(lmp, "world_rank"), me); + + lammps_close(lmp); +}; + +TEST(MPI, multi_partition) +{ + FILE *fp; + int nprocs, me; + lammps_mpi_init(); + MPI_Comm_size(MPI_COMM_WORLD, &nprocs); + MPI_Comm_rank(MPI_COMM_WORLD, &me); + fp = fopen("in.mp_dummy", "w"); + fclose(fp); + + const char *args[] = {"LAMMPS_test", "-log", "none", "-partition", "2x2", + "-echo", "screen", "-nocite", "-in", "in.mp_dummy"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); + + lammps_command(lmp, "units lj"); + lammps_command(lmp, "atom_style atomic"); + lammps_command(lmp, "region box block 0 2 0 2 0 2"); + lammps_command(lmp, "create_box 1 box"); + lammps_command(lmp, "variable partition universe 1 2"); + + EXPECT_EQ(lammps_extract_setting(lmp, "universe_size"), nprocs); + EXPECT_EQ(lammps_extract_setting(lmp, "universe_rank"), me); + EXPECT_EQ(lammps_extract_setting(lmp, "world_size"), nprocs / 2); + EXPECT_EQ(lammps_extract_setting(lmp, "world_rank"), me % 2); + + char *part_id = (char *)lammps_extract_variable(lmp, "partition", nullptr); + if (me < 2) { + ASSERT_THAT(part_id, StrEq("1")); + } else { + ASSERT_THAT(part_id, StrEq("2")); + } + + lammps_close(lmp); + unlink("in.mp_dummy"); +}; + class MPITest : public ::testing::Test { public: void command(const std::string &line) { lammps_command(lmp, line.c_str()); } @@ -164,6 +236,16 @@ protected: } }; +TEST_F(MPITest, size_rank) +{ + int nprocs, me; + MPI_Comm_size(MPI_COMM_WORLD, &nprocs); + MPI_Comm_rank(MPI_COMM_WORLD, &me); + + EXPECT_EQ(nprocs, lammps_extract_setting(lmp, "world_size")); + EXPECT_EQ(me, lammps_extract_setting(lmp, "world_rank")); +} + #if !defined(LAMMPS_BIGBIG) TEST_F(MPITest, gather) diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index 8f5d3284a1..9ec87b9234 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -199,6 +199,12 @@ TEST_F(LibraryProperties, setting) lammps_command(lmp, "dimension 3"); if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_EQ(lammps_extract_setting(lmp, "world_size"), 1); + EXPECT_EQ(lammps_extract_setting(lmp, "world_rank"), 0); + EXPECT_EQ(lammps_extract_setting(lmp, "universe_size"), 1); + EXPECT_EQ(lammps_extract_setting(lmp, "universe_rank"), 0); + EXPECT_GT(lammps_extract_setting(lmp, "nthreads"), 0); + EXPECT_EQ(lammps_extract_setting(lmp, "ntypes"), 0); EXPECT_EQ(lammps_extract_setting(lmp, "nbondtypes"), 0); EXPECT_EQ(lammps_extract_setting(lmp, "nangletypes"), 0); From 371b1a80e3e603607df19e783aa0c003af18b070 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Nov 2020 18:58:21 -0500 Subject: [PATCH 188/195] add support for '-in none' for multi-partition runs from the library interface --- doc/src/Run_options.rst | 19 +++++++++++-------- src/input.cpp | 7 +++++++ src/lammps.cpp | 13 ++++++++----- unittest/c-library/test_library_mpi.cpp | 5 +---- 4 files changed, 27 insertions(+), 17 deletions(-) diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index f5435ec3a9..9c269e552f 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -62,15 +62,18 @@ used. **-in file** -Specify a file to use as an input script. This is an optional switch -when running LAMMPS in one-partition mode. If it is not specified, -LAMMPS reads its script from standard input, typically from a script -via I/O redirection; e.g. lmp_linux < in.run. I/O redirection should -also work in parallel, but if it does not (in the unlikely case that -an MPI implementation does not support it), then use the -in flag. +Specify a file to use as an input script. This is an optional but +recommended switch when running LAMMPS in one-partition mode. If it +is not specified, LAMMPS reads its script from standard input, typically +from a script via I/O redirection; e.g. lmp_linux < in.run. +With many MPI implementations I/O redirection also works in parallel, +but using the -in flag will always work. + Note that this is a required switch when running LAMMPS in multi-partition mode, since multiple processors cannot all read from -stdin. +stdin concurrently. The file name may be "none" for starting +multi-partition calculations without reading an initial input file +from the library interface. ---------- @@ -296,7 +299,7 @@ command-line option. **-pscreen file** Specify the base name for the partition screen file, so partition N -writes screen information to file.N. If file is none, then no +writes screen information to file.N. If file is "none", then no partition screen files are created. This overrides the filename specified in the -screen command-line option. This option is useful when working with large numbers of partitions, allowing the partition diff --git a/src/input.cpp b/src/input.cpp index c907a16c9d..abdc3775ce 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -189,8 +189,15 @@ void Input::file() // if line ends in continuation char '&', concatenate next line if (me == 0) { + m = 0; while (1) { + + if (infile == nullptr) { + n = 0; + break; + } + if (maxline-m < 2) reallocate(line,maxline,0); // end of file reached, so break diff --git a/src/lammps.cpp b/src/lammps.cpp index ff0df97105..102d2f18cf 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -456,6 +456,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : if (universe->me == 0) { if (inflag == 0) infile = stdin; + else if (strcmp(arg[inflag], "none") == 0) infile = stdin; else infile = fopen(arg[inflag],"r"); if (infile == nullptr) error->one(FLERR,fmt::format("Cannot open input script {}: {}", @@ -530,10 +531,12 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : str, utils::getsyserror())); } - infile = fopen(arg[inflag],"r"); - if (infile == nullptr) - error->one(FLERR,fmt::format("Cannot open input script {}: {}", - arg[inflag], utils::getsyserror())); + if (strcmp(arg[inflag], "none") != 0) { + infile = fopen(arg[inflag],"r"); + if (infile == nullptr) + error->one(FLERR,fmt::format("Cannot open input script {}: {}", + arg[inflag], utils::getsyserror())); + } } // screen and logfile messages for universe and world @@ -1103,7 +1106,7 @@ void _noopt LAMMPS::help() "List of command line options supported by this LAMMPS executable:\n\n" "-echo none/screen/log/both : echoing of input script (-e)\n" "-help : print this help message (-h)\n" - "-in filename : read input from file, not stdin (-i)\n" + "-in none/filename : read input from file or stdin (default) (-i)\n" "-kokkos on/off ... : turn KOKKOS mode on or off (-k)\n" "-log none/filename : where to send log output (-l)\n" "-mpicolor color : which exe in a multi-exe mpirun cmd (-m)\n" diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp index 029af72c84..7936ee45ad 100644 --- a/unittest/c-library/test_library_mpi.cpp +++ b/unittest/c-library/test_library_mpi.cpp @@ -156,11 +156,9 @@ TEST(MPI, multi_partition) lammps_mpi_init(); MPI_Comm_size(MPI_COMM_WORLD, &nprocs); MPI_Comm_rank(MPI_COMM_WORLD, &me); - fp = fopen("in.mp_dummy", "w"); - fclose(fp); const char *args[] = {"LAMMPS_test", "-log", "none", "-partition", "2x2", - "-echo", "screen", "-nocite", "-in", "in.mp_dummy"}; + "-echo", "screen", "-nocite", "-in", "none"}; char **argv = (char **)args; int argc = sizeof(args) / sizeof(char *); void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr); @@ -184,7 +182,6 @@ TEST(MPI, multi_partition) } lammps_close(lmp); - unlink("in.mp_dummy"); }; class MPITest : public ::testing::Test { From 2d69051cdfbe30732206f419e882a820917d5aee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 19 Nov 2020 19:20:02 -0500 Subject: [PATCH 189/195] add documentation for sublo/subhi extracted flags. add corresponding entries to get data type. --- doc/utils/sphinx-config/false_positives.txt | 2 ++ src/library.cpp | 22 +++++++++++++++++++++ unittest/c-library/test_library_mpi.cpp | 16 +++++++++++++++ 3 files changed, 40 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index b776b7281b..463b2467fc 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2979,6 +2979,8 @@ Subclassed subcutoff subcycle subcycling +subhi +sublo Subramaniyan subscripted subscripting diff --git a/src/library.cpp b/src/library.cpp index 0a8e70bc95..67fb51325f 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -995,6 +995,10 @@ int lammps_extract_global_datatype(void *handle, const char *name) if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"sublo") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"subhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"sublo_lambda") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"subhi_lambda") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"boxxlo") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"boxxhi") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"boxylo") == 0) return LAMMPS_DOUBLE; @@ -1159,6 +1163,22 @@ report the "native" data type. The following tables are provided: - double - 1 - upper box boundary in z-direction. See :doc:`create_box`. + * - sublo + - double + - 3 + - subbox lower boundaries + * - subhi + - double + - 3 + - subbox upper boundaries + * - sublo_lambda + - double + - 3 + - subbox lower boundaries in fractional coordinates (for triclinic cells) + * - subhi_lambda + - double + - 3 + - subbox upper boundaries in fractional coordinates (for triclinic cells) * - periodicity - int - 3 @@ -1352,6 +1372,8 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi; if (strcmp(name,"sublo") == 0) return (void *) lmp->domain->sublo; if (strcmp(name,"subhi") == 0) return (void *) lmp->domain->subhi; + if (strcmp(name,"sublo_lambda") == 0) return (void *) lmp->domain->sublo_lamda; + if (strcmp(name,"subhi_lambda") == 0) return (void *) lmp->domain->subhi_lamda; if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0]; if (strcmp(name,"boxxhi") == 0) return (void *) &lmp->domain->boxhi[0]; if (strcmp(name,"boxylo") == 0) return (void *) &lmp->domain->boxlo[1]; diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp index 7936ee45ad..cf33ed13b5 100644 --- a/unittest/c-library/test_library_mpi.cpp +++ b/unittest/c-library/test_library_mpi.cpp @@ -110,6 +110,22 @@ TEST(MPI, sub_box) EXPECT_LE(subhi[1], boxhi[1]); EXPECT_LE(subhi[2], boxhi[2]); + ::testing::internal::CaptureStdout(); + lammps_command(lmp, "change_box all triclinic"); + ::testing::internal::GetCapturedStdout(); + + sublo = (double *)lammps_extract_global(lmp, "sublo_lambda"); + subhi = (double *)lammps_extract_global(lmp, "subhi_lambda"); + ASSERT_NE(sublo, nullptr); + ASSERT_NE(subhi, nullptr); + + EXPECT_GE(sublo[0], 0.0); + EXPECT_GE(sublo[1], 0.0); + EXPECT_GE(sublo[2], 0.0); + EXPECT_LE(subhi[0], 1.0); + EXPECT_LE(subhi[1], 1.0); + EXPECT_LE(subhi[2], 1.0); + ::testing::internal::CaptureStdout(); lammps_close(lmp); ::testing::internal::GetCapturedStdout(); From cbde5619b073dd14ad201d13d4951750c9988f02 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 20 Nov 2020 10:51:33 -0700 Subject: [PATCH 190/195] leave placeholder for KSpace in compute centroid/stress/atom --- src/compute_centroid_stress_atom.cpp | 19 +++++++++++-------- 1 file changed, 11 insertions(+), 8 deletions(-) diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 3de2c3dada..2a992c28b8 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -221,8 +221,8 @@ void ComputeCentroidStressAtom::compute_peratom() // per-atom virial and per-atom centroid virial are the same for bonds // bond styles are all CENTROID_SAME - // all other styles are CENTROID_AVAIL or CENTROID_NOTAVAIL - // add KSpace when it becomes supported + // angle, dihedral, improper styles are CENTROID_AVAIL or CENTROID_NOTAVAIL + // KSpace styles are all CENTROID_NOTAVAIL, placeholder CENTROID_SAME below if (bondflag && force->bond) { double **vatom = force->bond->vatom; @@ -255,12 +255,15 @@ void ComputeCentroidStressAtom::compute_peratom() stress[i][j] += cvatom[i][j]; } - //if (kspaceflag && force->kspace && force->kspace->compute_flag) { - // double **vatom = force->kspace->vatom; - // for (i = 0; i < nkspace; i++) - // for (j = 0; j < 9; j++) - // stress[i][j] += cvatom[i][j]; - // } + if (kspaceflag && force->kspace && force->kspace->compute_flag) { + double **vatom = force->kspace->vatom; + for (i = 0; i < nkspace; i++) + for (j = 0; j < 6; j++) + stress[i][j] += vatom[i][j]; + for (j = 6; j < 9; j++) + stress[i][j] += vatom[i][j-3]; + } + } // add in per-atom contributions from relevant fixes // skip if vatom = nullptr From e1835250c7351a2ba0145e448753216f8346168c Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 20 Nov 2020 13:51:08 -0700 Subject: [PATCH 191/195] missing brace --- src/compute_centroid_stress_atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 2a992c28b8..a6755b5b53 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -257,7 +257,7 @@ void ComputeCentroidStressAtom::compute_peratom() if (kspaceflag && force->kspace && force->kspace->compute_flag) { double **vatom = force->kspace->vatom; - for (i = 0; i < nkspace; i++) + for (i = 0; i < nkspace; i++) { for (j = 0; j < 6; j++) stress[i][j] += vatom[i][j]; for (j = 6; j < 9; j++) From 3f31c692163ceb5853875f6e372da0d52c49fbb9 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 17 Nov 2020 11:41:19 -0600 Subject: [PATCH 192/195] Update the vflag_atom based on the intended use in LAMMPS --- src/KIM/pair_kim.cpp | 40 ++++++++++++++++++++-------------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index faeda2b69e..82dae0ded8 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -241,7 +241,7 @@ void PairKIM::compute(int eflag, int vflag) comm->reverse_comm_pair(this); } - if ((vflag_atom) && + if ((vflag_atom != 0) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported)) { // flip sign and order of virial if KIM is computing it @@ -651,11 +651,11 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) // see Pair::ev_setup & Integrate::ev_set() // for values of eflag (0-3) and vflag (0-14) // ------------------------------------------------------------------------- - if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, - KIM_SUPPORT_STATUS_notSupported) && - KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + if ((vflag_atom != 0) && + KIM_SupportStatus_NotEqual(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom != 0)) { + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { const double *const fp = &(atom->f[0][0]); const double *const va = &(vatom[0][0]); for (int i = first; i < last; i++) { @@ -672,11 +672,11 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) } return m; } - if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + if ((vflag_atom != 0) && + KIM_SupportStatus_Equal(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom != 0)) { + KIM_SUPPORT_STATUS_notSupported)) { const double *const va = &(vatom[0][0]); for (int i = first; i < last; i++) { buf[m++] = va[6*i+0]; @@ -710,11 +710,11 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) } return; } - if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, + if ((vflag_atom != 0) && + KIM_SupportStatus_NotEqual(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom != 0)) { + KIM_SUPPORT_STATUS_notSupported)) { double *const fp = &(atom->f[0][0]); double *const va = &(vatom[0][0]); for (int i = 0; i < n; i++) { @@ -732,11 +732,11 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) } return; } - if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + if ((vflag_atom != 0) && + KIM_SupportStatus_Equal(kim_model_support_for_forces, KIM_SUPPORT_STATUS_notSupported) && KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_notSupported) && - (vflag_atom != 0)) { + KIM_SUPPORT_STATUS_notSupported)) { double *const va=&(vatom[0][0]); for (int i = 0; i < n; i++) { const int j = list[i]; @@ -946,9 +946,9 @@ void PairKIM::set_argument_pointers() } // Set KIM pointer appropriately for particleVirial - if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_required) - && (vflag_atom != 4)) { + if ((vflag_atom == 0) && + KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_required)) { // reallocate per-atom virial array if necessary if (atom->nmax > maxvatom) { maxvatom = atom->nmax; @@ -957,9 +957,9 @@ void PairKIM::set_argument_pointers() } } - if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, - KIM_SUPPORT_STATUS_optional) - && (vflag_atom != 4)) { + if ((vflag_atom == 0) && + KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_optional)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, From af0df870f4ef067d4fd0969aaa9fa801f75fb601 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 23 Nov 2020 18:36:28 -0500 Subject: [PATCH 193/195] Fix bug introduced by uninitialized moloffset --- src/create_atoms.cpp | 6 +++--- src/molecule.cpp | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index e461e4928a..4abb2c4696 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -446,7 +446,7 @@ void CreateAtoms::command(int narg, char **arg) // molcreate = # of molecules I created - int molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms; + tagint molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms; // increment total bonds,angles,etc @@ -463,13 +463,13 @@ void CreateAtoms::command(int narg, char **arg) // moloffset = max molecule ID for all molecules owned by previous procs // including molecules existing before this creation - tagint moloffset; + tagint moloffset = 0; if (molecule_flag) { tagint max = 0; for (int i = 0; i < nlocal_previous; i++) max = MAX(max,molecule[i]); tagint maxmol; MPI_Allreduce(&max,&maxmol,1,MPI_LMP_TAGINT,MPI_MAX,world); - MPI_Scan(&molcreate,&moloffset,1,MPI_INT,MPI_SUM,world); + MPI_Scan(&molcreate,&moloffset,1,MPI_LMP_TAGINT,MPI_SUM,world); moloffset = moloffset - molcreate + maxmol; } diff --git a/src/molecule.cpp b/src/molecule.cpp index 77fa9c82df..d85cf47c71 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -760,7 +760,7 @@ void Molecule::molecules(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Molecules section in molecule file"); count[iatom]++; - molecule[iatom] = values.next_int(); + molecule[iatom] = values.next_tagint(); // molecule[iatom] += moffset; // placeholder for possible molecule offset } } catch (TokenizerException &e) { From c7d8e93f5a3595a6fc0659fb566d35acc6e33fd1 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 24 Nov 2020 13:53:20 -0500 Subject: [PATCH 194/195] Add missing init of virial --- src/pair.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index 74a03fbed9..be6afe912e 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -808,6 +808,7 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) vflag_global = vflag & VIRIAL_PAIR; if (vflag & VIRIAL_FDOTR && no_virial_fdotr_compute == 1) vflag_global = 1; + vflag_fdotr = 0; if (vflag & VIRIAL_FDOTR && no_virial_fdotr_compute == 0) vflag_fdotr = 1; vflag_atom = vflag & VIRIAL_ATOM; if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1; @@ -816,7 +817,6 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) vflag_either = vflag_global || vflag_atom || cvflag_atom; evflag = eflag_either || vflag_either; - if (!evflag) return; // reallocate per-atom arrays if necessary @@ -847,7 +847,7 @@ void Pair::ev_setup(int eflag, int vflag, int alloc) // b/c some bonds/dihedrals call pair::ev_tally with pairwise info if (eflag_global) eng_vdwl = eng_coul = 0.0; - if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0; + if (vflag_global || vflag_fdotr) for (i = 0; i < 6; i++) virial[i] = 0.0; if (eflag_atom && alloc) { n = atom->nlocal; if (force->newton) n += atom->nghost; @@ -1564,8 +1564,6 @@ void Pair::virial_fdotr_compute() double **x = atom->x; double **f = atom->f; - for (int i = 0; i < 6; i++) virial[i] = 0.0; - // sum over force on all particles including ghosts if (neighbor->includegroup == 0) { From 109cee1ce1680454957b2be7f90497af6657353c Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 24 Nov 2020 14:24:53 -0500 Subject: [PATCH 195/195] Doc string update for Pair::ev_setup() --- src/pair.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index be6afe912e..0f97b83622 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -782,11 +782,11 @@ void Pair::del_tally_callback(Compute *ptr) eflag_global != 0 if ENERGY_GLOBAL bit of eflag set eflag_atom != 0 if ENERGY_ATOM bit of eflag set eflag_either != 0 if eflag_global or eflag_atom is set - vflag_global != 0 if VIRIAL_PAIR bit of vflag set - vflag_global != 0 if VIRIAL_FDOTR bit of vflag is set but no_virial_fdotr = 1 + vflag_global != 0 if VIRIAL_PAIR bit of vflag set, OR + if VIRIAL_FDOTR bit of vflag is set but no_virial_fdotr = 1 vflag_fdotr != 0 if VIRIAL_FDOTR bit of vflag set and no_virial_fdotr = 0 - vflag_atom != 0 if VIRIAL_ATOM bit of vflag set - vflag_atom != 0 if VIRIAL_CENTROID bit of vflag set + vflag_atom != 0 if VIRIAL_ATOM bit of vflag set, OR + if VIRIAL_CENTROID bit of vflag set and centroidstressflag != CENTROID_AVAIL cvflag_atom != 0 if VIRIAL_CENTROID bit of vflag set and centroidstressflag = CENTROID_AVAIL

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