From 3367a408b25efd4f720dd600e894e10269020013 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Thu, 8 Nov 2018 12:03:24 -0500 Subject: [PATCH 001/138] Add single2 method to Pair that can compute and return the Hessian matrix --- src/pair.cpp | 14 +++++++++++++- src/pair.h | 14 ++++++++++---- src/pair_lj_smooth_linear.cpp | 27 +++++++++++++++++++++++++-- src/pair_lj_smooth_linear.h | 1 + 4 files changed, 49 insertions(+), 7 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index 18d561bdb5..f76bb54c36 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -301,7 +301,7 @@ void Pair::init_style() specific pair style can override this function ------------------------------------------------------------------------- */ -void Pair::init_list(int /*which*/, NeighList *ptr) +void Pair::init_list(int which, NeighList *ptr) { list = ptr; } @@ -1740,6 +1740,18 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits, /* ---------------------------------------------------------------------- */ +void Pair::pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]) { + int m = 0; + for (int k=0; k<3; k++) { + phiTensor[m] = fforce; + for (int l=k; l<3; l++) { + if (l>k) phiTensor[m] = 0; + phiTensor[m++] += delr[k]*delr[l] * dfac; + } + } +} +/* ---------------------------------------------------------------------- */ + double Pair::memory_usage() { double bytes = comm->nthreads*maxeatom * sizeof(double); diff --git a/src/pair.h b/src/pair.h index c1a9e6eef8..a9506480be 100644 --- a/src/pair.h +++ b/src/pair.h @@ -145,6 +145,16 @@ class Pair : protected Pointers { return 0.0; } + void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]); + + virtual double single2(int, int, int, int, + double, double[3], double, double, + double& fforce, double d2u[6]) { + fforce = 0.0; + for (int i=0; i<6; i++) d2u[i] = 0; + return 0.0; + } + virtual void settings(int, char **) = 0; virtual void coeff(int, char **) = 0; @@ -207,10 +217,6 @@ class Pair : protected Pointers { typedef union {int i; float f;} union_int_float_t; - // Accessor for the user-intel package to determine virial calc for hybrid - - inline int fdotr_is_set() const { return vflag_fdotr; } - protected: int vflag_fdotr; int maxeatom,maxvatom; diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 17c789bcee..4cf8d6d3db 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -326,9 +326,9 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp) /* ---------------------------------------------------------------------- */ -double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, +double PairLJSmoothLinear::single(int i, int j, int itype, int jtype, double rsq, - double /*factor_coul*/, double factor_lj, + double factor_coul, double factor_lj, double &fforce) { double r2inv,r6inv,forcelj,philj,r,rinv; @@ -347,3 +347,26 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, return factor_lj*philj; } + +double PairLJSmoothLinear::single2(int i, int j, int itype, int jtype, double rsq, + double delr[3], double factor_coul, double factor_lj, + double &fforce, double d2u[6]) +{ + double r2inv,r6inv,forcelj,philj,r,rinv; + + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + rinv = sqrt(r2inv); + r = sqrt(rsq); + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + forcelj = rinv*forcelj - dljcut[itype][jtype]; + fforce = factor_lj*forcelj*rinv; + + philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); + philj = philj - ljcut[itype][jtype] + + (r-cut[itype][jtype])*dljcut[itype][jtype]; + + double d2r = factor_lj * r6inv * (13.0*lj1[itype][jtype]*r6inv - 7.0*lj2[itype][jtype])/rsq; + pairTensor(fforce, -(fforce + d2r) / rsq, delr, d2u); + return factor_lj*philj; +} diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index c18c442a18..9cee9f2951 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -38,6 +38,7 @@ class PairLJSmoothLinear : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); + double single2(int, int, int, int, double, double[3], double, double, double&, double[6]); protected: double cut_global; From 29cd4eb5b6584d62dfc331ad9e58343264334b62 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Thu, 8 Nov 2018 12:03:51 -0500 Subject: [PATCH 002/138] Add HMA compute --- doc/src/compute.txt | 71 +----- doc/src/compute_hma.txt | 147 +++++++++++++ doc/src/computes.txt | 9 +- src/compute_hma.cpp | 470 ++++++++++++++++++++++++++++++++++++++++ src/compute_hma.h | 66 ++++++ 5 files changed, 689 insertions(+), 74 deletions(-) create mode 100644 doc/src/compute_hma.txt create mode 100644 src/compute_hma.cpp create mode 100644 src/compute_hma.h diff --git a/doc/src/compute.txt b/doc/src/compute.txt index 857795ffe5..676c00d7a5 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -173,65 +173,43 @@ There are also additional accelerated compute styles included in the LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs. The individual style names on the "Commands compute"_Commands_compute.html doc page are followed by one or more of -(g,i,k,o,t) to indicate which accelerated styles exist. +(g,i,k,o,t) to indicate which accerlerated styles exist. -"ackland/atom"_compute_ackland_atom.html - "aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom -"angle"_compute_angle.html - -"angle/local"_compute_angle_local.html - "angle/local"_compute_bond_local.html - theta and energy of each angle "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk -"basal/atom"_compute_basal_atom.html - "body/local"_compute_body_local.html - attributes of body sub-particles "bond"_compute_bond.html - values computed by a bond style "bond/local"_compute_bond_local.html - distance and energy of each bond "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom -"chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom -"cnp/atom"_compute_cnp_atom.html - "com"_compute_com.html - center-of-mass of group of atoms "com/chunk"_compute_com_chunk.html - center-of-mass for each chunk "contact/atom"_compute_contact_atom.html - contact count for each spherical particle "coord/atom"_compute_coord_atom.html - coordination number for each atom "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom -"dihedral"_compute_dihedral.html - "dihedral/local"_compute_dihedral_local.html - angle of each dihedral "dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom -"dipole/chunk"_compute_dipole_chunk.html - "displace/atom"_compute_displace_atom.html - displacement of each atom -"dpd"_compute_dpd.html - -"dpd/atom"_compute_dpd_atom.html - -"edpd/temp/atom"_compute_edpd_temp_atom.html - -"entropy/atom"_compute_entropy_atom.html - "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles "erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle -"erotate/sphere/atom"_compute_erotate_sphere_atom.html - "event/displace"_compute_event_displace.html - detect event on atom displacement -"fep"_compute_fep.html - -"force/tally"_compute_tally.html - "fragment/atom"_compute_cluster_atom.html - fragment ID for each atom -"global/atom"_compute_global_atom.html - "group/group"_compute_group_group.html - energy/force between two groups of atoms "gyration"_compute_gyration.html - radius of gyration of group of atoms "gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms -"heat/flux/tally"_compute_tally.html - "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6 -"improper"_compute_improper.html - +"hma"_compute_hma.html - harmonically mapped averaging for atomic crystals "improper/local"_compute_improper_local.html - angle of each improper "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk "ke"_compute_ke.html - translational kinetic energy "ke/atom"_compute_ke_atom.html - kinetic energy for each atom -"ke/atom/eff"_compute_ke_atom_eff.html - -"ke/eff"_compute_ke_eff.html - "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies -"meso/e/atom"_compute_meso_e_atom.html - -"meso/rho/atom"_compute_meso_rho_atom.html - -"meso/t/atom"_compute_meso_t_atom.html - "msd"_compute_msd.html - mean-squared displacement of group of atoms "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms @@ -241,77 +219,36 @@ compute"_Commands_compute.html doc page are followed by one or more of "pair/local"_compute_pair_local.html - distance/energy/force of each pairwise interaction "pe"_compute_pe.html - potential energy "pe/atom"_compute_pe_atom.html - potential energy for each atom -"pe/mol/tally"_compute_tally.html - -"pe/tally"_compute_tally.html - "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor -"pressure/cylinder"_compute_pressure_cylinder.html - -"pressure/uef"_compute_pressure_uef.html - "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays -"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays -"ptm/atom"_compute_ptm_atom.html - +"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms "reduce"_compute_reduce.html - combine per-atom quantities into a single global value -"reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk "reduce/region"_compute_reduce.html - same as compute reduce, within a region "rigid/local"_compute_rigid_local.html - extract rigid body attributes -"saed"_compute_saed.html - "slice"_compute_slice.html - extract values from global vector or array -"smd/contact/radius"_compute_smd_contact_radius.html - -"smd/damage"_compute_smd_damage.html - -"smd/hourglass/error"_compute_smd_hourglass_error.html - -"smd/internal/energy"_compute_smd_internal_energy.html - -"smd/plastic/strain"_compute_smd_plastic_strain.html - -"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - -"smd/rho"_compute_smd_rho.html - -"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - -"smd/tlsph/dt"_compute_smd_tlsph_dt.html - -"smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html - -"smd/tlsph/shape"_compute_smd_tlsph_shape.html - -"smd/tlsph/strain"_compute_smd_tlsph_strain.html - -"smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html - -"smd/tlsph/stress"_compute_smd_tlsph_stress.html - -"smd/triangle/vertices"_compute_smd_triangle_vertices.html - -"smd/triangle/vertices"_compute_smd_triangle_vertices.html - -"smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html - -"smd/ulsph/strain"_compute_smd_ulsph_strain.html - -"smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html - -"smd/ulsph/stress"_compute_smd_ulsph_stress.html - -"smd/vol"_compute_smd_vol.html - "sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom "snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom "snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom -"spin"_compute_spin.html - "stress/atom"_compute_stress_atom.html - stress tensor for each atom -"stress/mop"_compute_stress_mop.html - -"stress/mop/profile"_compute_stress_mop.html - -"stress/tally"_compute_tally.html - -"tdpd/cc/atom"_compute_tdpd_cc_atom.html - "temp"_compute_temp.html - temperature of group of atoms "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles "temp/body"_compute_temp_body.html - temperature of body particles "temp/chunk"_compute_temp_chunk.html - temperature of each chunk "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity -"temp/cs"_compute_temp_cs.html - "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity -"temp/deform/eff"_compute_temp_deform_eff.html - -"temp/drude"_compute_temp_drude.html - -"temp/eff"_compute_temp_eff.html - "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component "temp/region"_compute_temp_region.html - temperature of a region of atoms -"temp/region/eff"_compute_temp_region_eff.html - -"temp/rotate"_compute_temp_rotate.html - "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles -"temp/uef"_compute_temp_uef.html - "ti"_compute_ti.html - thermodynamic integration free energy values "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk "vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk -"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom -"xrd"_compute_xrd.html - :ul +"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul [Restrictions:] none diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt new file mode 100644 index 0000000000..f71ddc9e2e --- /dev/null +++ b/doc/src/compute_hma.txt @@ -0,0 +1,147 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute hma command :h3 + +[Syntax:] + +compute ID group-ID hma temp-ID keyword ... :pre + +ID, group-ID are documented in "compute"_compute.html command :l +hma = style name of this compute command :l +temp-ID = ID of fix that specifies the set temperature during canonical simulation :l +keyword = {anharmonic} {u} {p Pharm} {cv} :l + {anharmonic} = compute will return anharmonic property values + {u} = compute will return potential energy + {p} = compute will return pressure. the following keyword must be the difference between the harmonic pressure and lattice pressure as described below + {cv} = compute will return the heat capacity :pre +:ule + +[Examples:] + +compute 2 all hma 1 u +compute 2 all hma 1 anharmonic u p 0.9 +compute 2 all hma 1 u cv :pre + + + +[Description:] + +Define a computation that calculates the properties of a solid (potential +energy, pressure or heat capacity), using the harmonically-mapped averaging +(HMA) method. +This command yields much higher precision than the equivalent compute commands +("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.) +commands during a canonical simulation of an atomic crystal. + + +In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble +averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination +by noise produced by the already-known harmonic behavior. +A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula: + +\begin\{equation\} +\left< U\right>_\{HMA\} = \frac\{d(N-1)\}\{2\beta\} + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right> +\end\{equation\} + +where \(N\) is the number of atoms in the system, \(\beta\) is the reciprocal of the thermodynamic temperature, \(d\) is the +dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the +atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of +pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. + +The pressure is computed by the formula: + +\begin\{equation\} +\left< P\right>_\{HMA\} = \Delta \hat P + \left< P_\{vir\} + \frac\{\beta \Delta \hat P - \rho\}\{d(N-1)\} F\bullet\Delta r \right> +\end\{equation\} + +where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the +difference between theh harmonic and lattice pressure, and \(P_\{vir\}\) is +the virial pressure computed as the sum of pair, bond, angle, dihedral, +improper, kspace (long-range), and fix contributions to the force on each +atom. Although the method will work for any value of \(\Delta \hat P\) +specified (use pressure "units"_units.html), the precision of the resultant +pressure is sensitive to \(\Delta \hat P\); the precision tends to be +best when \(\Delta \hat P\) is the actual the difference between the lattice +pressure and harmonic pressure. + +\begin\{equation\} +\left_\{HMA\} = \frac\{d k_B (N-1)\}\{2\} + \beta \left( \left< +U_\{HMA\}^2 \right> - \left^2 \right)/T + \frac\{1\}\{4 T\} +\left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> +\end\{equation\} + +where \(\Phi\) is the Hessian of second derivatives. The compute hma command +computes the full expression for \(C_V\) except for the +\(\left^2\) in the variance term, which can be obtained by +passing the {u} keyword; you must add this extra contribution to the \(C_V\) +value reported by this compute. The variance term can cause significant +roundoff error when computing \(C_V\). To address this, the {anharmonic} +keyword can be passed and/or the output format can be speicified with more +digits. + +thermo_modify format float '%22.15e' :pre + +The {anharmonic} keyword will instruct the compute to return anharmonic +properties rather than the full properties (lattice, harmonic and anharmonic). +When using this keyword, the compute must be first active (it must be included +via a "thermo_style custom"_thermo_style.html command) while the atoms are +still at their lattice sites (before equilibration). + +The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover ("fix nvt"_fix_nh.html) or +Berendsen ("fix temp/berendsen"_fix_temp_berendsen.html) thermostat used for the simulation. While using this command, Langevin thermostat +("fix langevin"_fix_langevin.html) +should be avoided as its extra forces interfere with the HMA implementation. + + + +NOTE: Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites. +The simulation should not be started before this command has been used in the input script. + + +The following example illustrates the placement of this command in the input script: + + +min_style cg +minimize 1e-35 1e-15 50000 500000 +compute 1 all hma thermostatid u +fix thermostatid all nvt temp 600.0 600.0 100.0 :pre + + + +NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Diffusion will reduce the precision in the potential energy computation. + + +NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command. + +:line + +[Output info:] + +This compute calculates a global vector that includes the n properties +requested as arguments to the command (the potential energy, pressure or heat +capacity). The elements of the vector can be accessed by indices 1-n by any +command that uses global vector values as input. See the "Howto +output"_Howto_output.html doc page for an overview of LAMMPS output options. + +The vector values calculated by this compute are "extensive". The +scalar value will be in energy "units"_units.html. + +[Restrictions:] Usage restricted to canonical (NVT) ensemble simulation only. + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html + +[Default:] none + +:line + +:link(hma-Moustafa) +[(Moustafa)] Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, {Very fast averaging of thermal properties of crystals by molecular simulation}, +"Phys. Rev. E \[92\], 043303 (2015)"_https://link.aps.org/doi/10.1103/PhysRevE.92.043303 diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 926b8da222..c636633b38 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -6,7 +6,6 @@ Computes :h1 :maxdepth: 1 compute_ackland_atom - compute_adf compute_angle compute_angle_local compute_angmom_chunk @@ -16,7 +15,6 @@ Computes :h1 compute_bond_local compute_centro_atom compute_chunk_atom - compute_chunk_spread_atom compute_cluster_atom compute_cna_atom compute_cnp_atom @@ -46,6 +44,7 @@ Computes :h1 compute_gyration_chunk compute_heat_flux compute_hexorder_atom + compute_hma compute_improper compute_improper_local compute_inertia_chunk @@ -68,15 +67,12 @@ Computes :h1 compute_pe_atom compute_plasticity_atom compute_pressure - compute_pressure_cylinder compute_pressure_uef compute_property_atom compute_property_chunk compute_property_local - compute_ptm_atom compute_rdf compute_reduce - compute_reduce_chunk compute_rigid_local compute_saed compute_slice @@ -94,7 +90,7 @@ Computes :h1 compute_smd_tlsph_strain compute_smd_tlsph_strain_rate compute_smd_tlsph_stress - compute_smd_triangle_vertices + compute_smd_triangle_mesh_vertices compute_smd_ulsph_num_neighs compute_smd_ulsph_strain compute_smd_ulsph_strain_rate @@ -103,7 +99,6 @@ Computes :h1 compute_sna_atom compute_spin compute_stress_atom - compute_stress_mop compute_tally compute_tdpd_cc_atom compute_temp diff --git a/src/compute_hma.cpp b/src/compute_hma.cpp new file mode 100644 index 0000000000..ac976080ce --- /dev/null +++ b/src/compute_hma.cpp @@ -0,0 +1,470 @@ +/* ---------------------------------------------------------------------- + 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 "compute_hma.h" +#include "atom.h" +#include "update.h" +#include "force.h" +#include "pair.h" +#include "bond.h" +#include "angle.h" +#include "dihedral.h" +#include "improper.h" +#include "kspace.h" +#include "group.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "fix_store.h" +#include "memory.h" +#include "error.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_request.h" +#include "neigh_list.h" + +#include + + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), id_temp(NULL), deltaR(NULL) +{ + if (narg < 4) error->all(FLERR,"Illegal compute hma command"); + if (igroup) error->all(FLERR,"Compute hma must use group all"); + if (strcmp(arg[3],"NULL") == 0) {error->all(FLERR,"fix ID specifying the set temperature of canonical simulation is required");} + else { + int n = strlen(arg[3]) + 1; + id_temp = new char[n]; + strcpy(id_temp,arg[3]); + } + + create_attribute = 1; + extscalar = 1; + timeflag = 1; + +// (from compute displace/atom) create a new fix STORE style +// our new fix's id (id_fix)= compute-ID + COMPUTE_STORE +// our new fix's group = same as compute group + + int n = strlen(id) + strlen("_COMPUTE_STORE") + 1; + id_fix = new char[n]; + strcpy(id_fix,id); + strcat(id_fix,"_COMPUTE_STORE"); + + char **newarg = new char*[6]; + newarg[0] = id_fix; + newarg[1] = group->names[igroup]; + newarg[2] = (char *) "STORE"; + newarg[3] = (char *) "peratom"; + newarg[4] = (char *) "1"; + newarg[5] = (char *) "3"; + modify->add_fix(6,newarg); + fix = (FixStore *) modify->fix[modify->nfix-1]; + + delete [] newarg; + + // calculate xu,yu,zu for fix store array + // skip if reset from restart file + + if (fix->restart_reset) fix->restart_reset = 0; + else { + double **xoriginal = fix->astore; + double **x = atom->x; + imageint *image = atom->image; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + domain->unmap(x[i],image[i],xoriginal[i]); + } + + vector_flag = 1; + extvector = -1; + comm_forward = 0; // 3 if 2nd derivative needed + + computeU = computeP = computeCv = -1; + returnAnharmonic = 0; + std::vector extvec; + for (int iarg=4; iarg narg) error->all(FLERR,"Illegal fix hma command"); + computeP = extvec.size(); + deltaPcap = force->numeric(FLERR, arg[iarg+1]); + extvec.push_back(0); + iarg++; + } + else if (!strcasecmp(arg[iarg], "cv")) { + computeCv = extvec.size(); + comm_forward = 3; + extvec.push_back(1); + } + else if (!strcasecmp(arg[iarg], "anharmonic")) { + returnAnharmonic = -1; + } + else { + error->all(FLERR,"Illegal fix hma command"); + } + } + + if (extvec.size() == 0) { + error->all(FLERR,"Illegal fix hma command"); + } + size_vector = extvec.size(); + memory->create(vector, size_vector, "hma::vector"); + extlist = new int[size_vector]; + for (int i=0; i-1 || computeCv>-1) { + peflag = 1; + } + if (computeP>-1) { + pressflag = 1; + } + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeHMA::~ComputeHMA() +{ + // check nfix in case all fixes have already been deleted + if (modify->nfix) modify->delete_fix(id_fix); + + delete [] id_fix; + delete [] id_temp; + delete [] extlist; + memory->destroy(vector); + memory->destroy(deltaR); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHMA::init() { + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->occasional = 1; +} + +void ComputeHMA::init_list(int id, NeighList *ptr) { + list = ptr; +} + +void ComputeHMA::setup() +{ + int dummy=0; + int ifix = modify->find_fix(id_temp); + if (ifix < 0) error->all(FLERR,"Could not find compute hma temperature ID"); + double * temperat = (double *) modify->fix[ifix]->extract("t_target",dummy); + if (temperat==NULL) error->all(FLERR,"Could not find compute hma temperature ID"); + finaltemp = * temperat; + + + // set fix which stores original atom coords + + int ifix2 = modify->find_fix(id_fix); + if (ifix2 < 0) error->all(FLERR,"Could not find compute hma ID"); + fix = (FixStore *) modify->fix[ifix2]; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHMA::compute_vector() +{ + invoked_vector = update->ntimestep; + +// dx,dy,dz = displacement of atom from original position + // original unwrapped position is stored by fix + // for triclinic, need to unwrap current atom coord via h matrix + + // grow deltaR array if necessary + + if (comm_forward>0 && atom->nmax > nmax) { + memory->destroy(deltaR); + nmax = atom->nmax; + memory->create(deltaR,nmax,3,"hma:deltaR"); + } + + double **xoriginal = fix->astore; + double fdr = 0.0; + double **x = atom->x; + double **f = atom->f; + + imageint *image = atom->image; + int nlocal = atom->nlocal; + + double *h = domain->h; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + double u = 0.0; + if (computeU>-1 || computeCv>-1) { + if (force->pair) u += force->pair->eng_vdwl + force->pair->eng_coul; + if (force->bond) u += force->bond->energy; + if (force->angle) u += force->angle->energy; + if (force->dihedral) u += force->dihedral->energy; + if (force->improper) u += force->improper->energy; + } + + int dimension = domain->dimension; + double p = 0, vol = 0; + if (computeP>-1) { + p = virial_compute(dimension); + vol = xprd * yprd; + if (dimension == 3) vol *= zprd; + p *= force->nktv2p / (dimension*vol); + if (returnAnharmonic == -1) { + pLat = p; + } + } + + if (domain->triclinic == 0) { + for (int i = 0; i < nlocal; i++) { + int xbox = (image[i] & IMGMASK) - IMGMAX; + int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; + int zbox = (image[i] >> IMG2BITS) - IMGMAX; + double dx = x[i][0] + xbox*xprd - xoriginal[i][0]; + double dy = x[i][1] + ybox*yprd - xoriginal[i][1]; + double dz = x[i][2] + zbox*zprd - xoriginal[i][2]; + if (comm_forward>0) { + deltaR[i][0] = dx; + deltaR[i][1] = dy; + deltaR[i][2] = dz; + } + fdr += dx*f[i][0] + dy*f[i][1] + dz*f[i][2]; + } + } + else { + for (int i = 0; i < nlocal; i++) { + int xbox = (image[i] & IMGMASK) - IMGMAX; + int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; + int zbox = (image[i] >> IMG2BITS) - IMGMAX; + double dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - xoriginal[i][0]; + double dy = x[i][1] + h[1]*ybox + h[3]*zbox - xoriginal[i][1]; + double dz = x[i][2] + h[2]*zbox - xoriginal[i][2]; + if (comm_forward>0) { + deltaR[i][0] = dx; + deltaR[i][1] = dy; + deltaR[i][2] = dz; + } + fdr += ((dx*f[i][0])+(dy*f[i][1])+(dz*f[i][2])); + } + } + + double phiSum = 0.0; + if (computeCv>-1) { + comm->forward_comm_compute(this); + int *type = atom->type; + double** cutsq = force->pair->cutsq; + if (force->pair) { + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + + if (update->firststep == update->ntimestep) neighbor->build_one(list,1); + else neighbor->build_one(list); + int inum = list->inum; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + double fac = (newton_pair || i < nlocal) ? 1.0 : 0.5; + double* ix = x[i]; + int itype = type[i]; + int *jlist = firstneigh[i]; + int jnum = numneigh[i]; + double *idr = deltaR[i]; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + if (!newton_pair && j>=nlocal) fac -= 0.5; + double factor_lj = special_lj[sbmask(j)]; + double factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + double* jx = x[j]; + double delr[3]; + delr[0] = ix[0] - jx[0]; + delr[1] = ix[1] - jx[1]; + delr[2] = ix[2] - jx[2]; + double rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; + int jtype = type[j]; + if (rsq < cutsq[itype][jtype]) { + double* jdr = deltaR[j]; + double fforce, d2u[6]; + force->pair->single2(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); + int m = 0; + for (int k=0; k<3; k++) { + double a = fac; + for (int l=k; l<3; l++) { + phiSum += a*(idr[k]*jdr[l]+jdr[k]*idr[l])*d2u[m]; + phiSum -= a*(idr[k]*idr[l]*d2u[m] + jdr[k]*jdr[l]*d2u[m]); + m++; + if (k==l) a *= 2; + } + } + } + } + } + } + } + +//adding PE for this processor + +//adding the energies of all processors + + double fdrTotal; + MPI_Allreduce(&fdr,&fdrTotal,1,MPI_DOUBLE,MPI_SUM,world); + double uTotal; + if (computeU>-1 || computeCv>-1) { + MPI_Allreduce(&u,&uTotal,1,MPI_DOUBLE,MPI_SUM,world); + if (returnAnharmonic == -1) { + uLat = uTotal; + } + if (computeU>-1) { + if (returnAnharmonic) { + vector[computeU] = uTotal - uLat + 0.5*fdrTotal; + } + else { + vector[computeU] = uTotal + 0.5*fdrTotal + 0.5*dimension*(atom->natoms - 1)*force->boltz*finaltemp; + } + } + } + + if (computeP>-1) { + double fv = ((deltaPcap)-(force->boltz*finaltemp*force->nktv2p*atom->natoms/vol))/(force->boltz*finaltemp*dimension*(atom->natoms - 1)); + if (returnAnharmonic) { + vector[computeP] = p - pLat + (fv*fdrTotal); + } + else { + vector[computeP] = p + (fv*fdrTotal) + deltaPcap; + } + } + + if (computeCv>-1) { + if (computeU==-1) MPI_Allreduce(&u,&uTotal,1,MPI_DOUBLE,MPI_SUM,world); + double buTot; + if (returnAnharmonic) { + buTot = (uTotal - uLat + 0.5*fdrTotal)/finaltemp; + } + else { + buTot = (uTotal + 0.5*fdrTotal)/finaltemp + 0.5*dimension*(atom->natoms - 1)*force->boltz; + } + double one = -0.25*(fdr + phiSum)/finaltemp; + double Cv; + MPI_Allreduce(&one,&Cv,1,MPI_DOUBLE,MPI_SUM,world); + vector[computeCv] = Cv + buTot*buTot; + if (!returnAnharmonic) { + vector[computeCv] += 0.5*dimension*(atom->natoms-1); + } + } + if (returnAnharmonic == -1) { + returnAnharmonic = 1; + } +} + +double ComputeHMA::virial_compute(int n) { + double v = 0; + + // sum contributions to virial from forces and fixes + + if (force->pair) v += sumVirial(n, force->pair->virial); + if (force->bond) v += sumVirial(n, force->bond->virial); + if (force->angle) v += sumVirial(n, force->angle->virial); + if (force->dihedral) v += sumVirial(n, force->dihedral->virial); + if (force->improper) v += sumVirial(n, force->improper->virial); + for (int i = 0; i < modify->nfix; i++) + if (modify->fix[i]->thermo_virial) v += sumVirial(n, modify->fix[i]->virial); + + // sum virial across procs + + double virial; + MPI_Allreduce(&v,&virial,1,MPI_DOUBLE,MPI_SUM,world); + + // KSpace virial contribution is already summed across procs + + if (force->kspace) + for (int i = 0; i < n; i++) virial += force->kspace->virial[i]; + return virial; +} + +/* ---------------------------------------------------------------------- */ + +int ComputeHMA::pack_forward_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + double **xoriginal = fix->astore; + imageint *image = atom->image; + double **x = atom->x; + double *h = domain->h; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + int m = 0; + for (int ii = 0; ii < n; ii++) { + int i = list[ii]; + buf[m++] = deltaR[i][0]; + buf[m++] = deltaR[i][1]; + buf[m++] = deltaR[i][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHMA::unpack_forward_comm(int n, int first, double *buf) +{ + double **xoriginal = fix->astore; + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + deltaR[i][0] = buf[m++]; + deltaR[i][1] = buf[m++]; + deltaR[i][2] = buf[m++]; + } +} + + +/* ---------------------------------------------------------------------- + initialize one atom's storage values, called when atom is created +------------------------------------------------------------------------- */ + +void ComputeHMA::set_arrays(int i) +{ + double **xoriginal = fix->astore; + double **x = atom->x; + xoriginal[i][0] = x[i][0]; + xoriginal[i][1] = x[i][1]; + xoriginal[i][2] = x[i][2]; +} diff --git a/src/compute_hma.h b/src/compute_hma.h new file mode 100644 index 0000000000..f40103c3c4 --- /dev/null +++ b/src/compute_hma.h @@ -0,0 +1,66 @@ +/* -*- 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 COMPUTE_CLASS + +ComputeStyle(HMA,ComputeHMA) + +#else + +#ifndef LMP_COMPUTE_HMA_H +#define LMP_COMPUTE_HMA_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeHMA : public Compute { + public: + ComputeHMA(class LAMMPS *, int, char **); + ~ComputeHMA(); + void setup(); + void init(); + void init_list(int, class NeighList *); + void compute_vector(); + void set_arrays(int); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + + private: + int nmax; + int atomsingroup; + char *id_fix; + char *id_temp; + double finaltemp; + class FixStore *fix; + double boltz, nktv2p, inv_volume; + double deltaPcap; + double virial_compute(int); + static double sumVirial(int n, double* v) { + double x = 0; + for (int i=0; i Date: Fri, 9 Nov 2018 21:28:41 -0500 Subject: [PATCH 003/138] Cleanup, add memory_usage method --- src/compute_hma.cpp | 23 +++++++++++++---------- src/compute_hma.h | 1 + 2 files changed, 14 insertions(+), 10 deletions(-) diff --git a/src/compute_hma.cpp b/src/compute_hma.cpp index ac976080ce..c0a7901640 100644 --- a/src/compute_hma.cpp +++ b/src/compute_hma.cpp @@ -59,9 +59,9 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : extscalar = 1; timeflag = 1; -// (from compute displace/atom) create a new fix STORE style -// our new fix's id (id_fix)= compute-ID + COMPUTE_STORE -// our new fix's group = same as compute group + // (from compute displace/atom) create a new fix STORE style + // our new fix's id (id_fix)= compute-ID + COMPUTE_STORE + // our new fix's group = same as compute group int n = strlen(id) + strlen("_COMPUTE_STORE") + 1; id_fix = new char[n]; @@ -169,7 +169,8 @@ void ComputeHMA::init() { neighbor->requests[irequest]->occasional = 1; } -void ComputeHMA::init_list(int id, NeighList *ptr) { +void ComputeHMA::init_list(int id, NeighList *ptr) +{ list = ptr; } @@ -196,12 +197,7 @@ void ComputeHMA::compute_vector() { invoked_vector = update->ntimestep; -// dx,dy,dz = displacement of atom from original position - // original unwrapped position is stored by fix - // for triclinic, need to unwrap current atom coord via h matrix - // grow deltaR array if necessary - if (comm_forward>0 && atom->nmax > nmax) { memory->destroy(deltaR); nmax = atom->nmax; @@ -391,7 +387,8 @@ void ComputeHMA::compute_vector() } } -double ComputeHMA::virial_compute(int n) { +double ComputeHMA::virial_compute(int n) +{ double v = 0; // sum contributions to virial from forces and fixes @@ -468,3 +465,9 @@ void ComputeHMA::set_arrays(int i) xoriginal[i][1] = x[i][1]; xoriginal[i][2] = x[i][2]; } + +double ComputeHMA::memory_usage() +{ + double bytes = nmax * 3 * sizeof(double); + return bytes; +} diff --git a/src/compute_hma.h b/src/compute_hma.h index f40103c3c4..44906b53a1 100644 --- a/src/compute_hma.h +++ b/src/compute_hma.h @@ -35,6 +35,7 @@ class ComputeHMA : public Compute { void set_arrays(int); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); + double memory_usage(); private: int nmax; From 4ea7d733e8eab688c29948d45e61536f367b4ee2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Thu, 21 Feb 2019 02:17:19 +0100 Subject: [PATCH 004/138] Initial commit... --- src/USER-MISC/pair_cosine_squared.cpp | 473 ++++++++++++++++++++++++++ src/USER-MISC/pair_cosine_squared.h | 95 ++++++ 2 files changed, 568 insertions(+) create mode 100644 src/USER-MISC/pair_cosine_squared.cpp create mode 100644 src/USER-MISC/pair_cosine_squared.h diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp new file mode 100644 index 0000000000..db3d8a6aa7 --- /dev/null +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -0,0 +1,473 @@ +/* ---------------------------------------------------------------------- + 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: Eugen Rozic (University College London) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_cosine_squared.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairCosineSquared::PairCosineSquared(LAMMPS *lmp) : Pair(lmp) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairCosineSquared::~PairCosineSquared() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(w); + memory->destroy(cut); + memory->destroy(wcaflag); + + memory->destroy(lj12_e); + memory->destroy(lj6_e); + memory->destroy(lj12_f); + memory->destroy(lj6_f); + } +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairCosineSquared::allocate() +{ + allocated = 1; + int n = atom->ntypes; + memory->create(setflag, n+1, n+1, "pair:setflag"); + memory->create(cutsq, n+1, n+1, "pair:cutsq"); + + memory->create(cut, n+1, n+1, "pair:cut"); + memory->create(epsilon, n+1, n+1, "pair:epsilon"); + memory->create(sigma, n+1, n+1, "pair:sigma"); + memory->create(w, n+1, n+1, "pair:w"); + memory->create(wcaflag, n+1, n+1, "pair:wcaflag"); + + memory->create(lj12_e, n+1, n+1, "pair:lj12_e"); + memory->create(lj6_e, n+1, n+1, "pair:lj6_e"); + memory->create(lj12_f, n+1, n+1, "pair:lj12_f"); + memory->create(lj6_f, n+1, n+1, "pair:lj6_f"); + + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) { + setflag[i][j] = 0; + wcaflag[i][j] = 0; + } + } +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairCosineSquared::settings(int narg, char **arg) +{ + if (narg != 1) { + error->all(FLERR, "Illegal pair_style command (wrong number of params)"); + } + + cut_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[i][j] = cut_global; + } +} + + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairCosineSquared::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 6) + error->all(FLERR, "Incorrect args for pair coefficients (too few or too many)"); + + if (!allocated) + allocate(); + + int ilo, ihi, jlo, jhi; + force->bounds(FLERR, arg[0], atom->ntypes, ilo, ihi); + force->bounds(FLERR, arg[1], atom->ntypes, jlo, jhi); + + double epsilon_one = force->numeric(FLERR, arg[2]); + double sigma_one = force->numeric(FLERR, arg[3]); + + double cut_one = cut_global; + double wca_one = 0; + if (narg == 6) { + cut_one = force->numeric(FLERR, arg[4]); + if (strcmp(arg[5], "wca") == 0) { + wca_one = 1; + } else { + error->all(FLERR, "Incorrect args for pair coefficients (unknown option)"); + } + } else if (narg == 5) { + if (strcmp(arg[4], "wca") == 0) { + wca_one = 1; + } else { + cut_one = force->numeric(FLERR, arg[4]); + } + } + + if (cut_one <= sigma_one) + error->all(FLERR, "Incorrect args for pair coefficients (cutoff <= sigma)"); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + cut[i][j] = cut_one; + wcaflag[i][j] = wca_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) + error->all(FLERR, "Incorrect args for pair coefficients (none set)"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style (unneccesary) +------------------------------------------------------------------------- */ + +/* +void PairCosineSquared::init_style() +{ + neighbor->request(this,instance_me); +} +*/ + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairCosineSquared::init_one(int i, int j) +{ + if (setflag[i][j] == 0) + error->all(FLERR, "Mixing not supported in pair_style cosine/squared"); + + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; + cut[j][i] = cut[i][j]; + wcaflag[j][i] = wcaflag[i][j]; + + w[j][i] = w[i][j] = cut[i][j] - sigma[i][j]; + + if (wcaflag[i][j]) { + lj12_e[j][i] = lj12_e[i][j] = epsilon[i][j] * pow(sigma[i][j], 12.0); + lj6_e[j][i] = lj6_e[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j], 6.0); + lj12_f[j][i] = lj12_f[i][j] = 12.0 * epsilon[i][j] * pow(sigma[i][j], 12.0); + lj6_f[j][i] = lj6_f[i][j] = 12.0 * epsilon[i][j] * pow(sigma[i][j], 6.0); + } + + // Note: cutsq is set in pair.cpp + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + this is here to throw errors & warnings for given options +------------------------------------------------------------------------- */ + +void PairCosineSquared::modify_params(int narg, char **arg) +{ + Pair::modify_params(narg, arg); + + int iarg = 0; + while (iarg < narg) { + if (strcmp(arg[iarg], "mix") == 0) { + error->all(FLERR, "pair_modify mix not supported for pair_style cosine/squared"); + } else if (strcmp(arg[iarg], "shift") == 0) { + error->warning(FLERR, "pair_modify shift is meaningless for pair_style cosine/squared"); + offset_flag = 0; + } else if (strcmp(arg[iarg], "tail") == 0) { + error->warning(FLERR, "pair_modify tail is meaningless for pair_style cosine/squared"); + tail_flag = 0; + } + iarg++; + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCosineSquared::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(&epsilon[i][j], sizeof(double), 1, fp); + fwrite(&sigma[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + fwrite(&wcaflag[i][j], sizeof(int), 1, fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCosineSquared::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(&epsilon[i][j], sizeof(double), 1, fp); + fread(&sigma[i][j], sizeof(double), 1, fp); + fread(&cut[i][j], sizeof(double), 1, fp); + fread(&wcaflag[i][j], sizeof(int), 1, fp); + } + MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&wcaflag[i][j], 1, MPI_INT, 0, world); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCosineSquared::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global, sizeof(double), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCosineSquared::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&cut_global, sizeof(double), 1, fp); + } + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairCosineSquared::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp, "%d %g %g %g %d\n", i, epsilon[i][i], sigma[i][i], + cut[i][i], wcaflag[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairCosineSquared::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 %g %g %d\n", i, j, epsilon[i][j], sigma[i][j], + cut[i][j], wcaflag[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +void PairCosineSquared::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + int *ilist, *jlist, *numneigh, **firstneigh; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double r, rsq, r2inv, r6inv; + double factor_lj, force_lj, force_cos, cosone; + + evdwl = 0.0; + if (eflag || vflag) + ev_setup(eflag, vflag); + else + evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + + /* + This is exactly what the "single" method does, in fact it could be called + here instead of repeating the code but here energy calculation is optional + so a little bit of calculation is possibly saved + */ + + r = sqrt(rsq); + + if (r <= sigma[itype][jtype]) { + if (wcaflag[itype][jtype]) { + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + force_lj = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype]); + fpair = factor_lj*force_lj*r2inv; + if (eflag) { + evdwl = factor_lj*r6inv * + (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + } + } else { + fpair = 0.0; + if (eflag) { + evdwl = -factor_lj*epsilon[itype][jtype]; + } + } + } else { + force_cos = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) * + sin(MY_PI*(r-sigma[itype][jtype]) / w[itype][jtype]); + fpair = factor_lj*force_cos / r; + if (eflag) { + cosone = cos(MY_PI*(r-sigma[itype][jtype]) / (2.0*w[itype][jtype])); + evdwl = -factor_lj*epsilon[itype][jtype]*cosone*cosone; + } + } + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (evflag) + ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } + + if (vflag_fdotr) + virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + This is used be pair_write; + it is called only if rsq < cutsq[itype][jtype], no need to check that +------------------------------------------------------------------------- */ + +double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r, r2inv, r6inv, cosone, force, energy; + + r = sqrt(rsq); + + if (r <= sigma[itype][jtype]) { + if (wcaflag[itype][jtype]) { + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + force = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype])*r2inv; + energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + } else { + force = 0.0; + energy = -epsilon[itype][jtype]; + } + } else { + cosone = cos(MY_PI*(r-sigma[itype][jtype]) / (2.0*w[itype][jtype])); + force = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) * + sin(MY_PI*(r-sigma[itype][jtype]) / w[itype][jtype]) / r; + energy = -epsilon[itype][jtype]*cosone*cosone; + } + fforce = factor_lj*force; + return factor_lj*energy; +} + diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h new file mode 100644 index 0000000000..8c294e0d36 --- /dev/null +++ b/src/USER-MISC/pair_cosine_squared.h @@ -0,0 +1,95 @@ +/* -*- 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 authors: Eugen Rozic (University College London) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(cosine/squared, PairCosineSquared) + +#else + +#ifndef LMP_PAIR_LJ_COS_SQ_H +#define LMP_PAIR_LJ_COS_SQ_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairCosineSquared : public Pair { + public: + PairCosineSquared(class LAMMPS *); + virtual ~PairCosineSquared(); + void settings(int, char **); + void coeff(int, char **); + // void init_style(); + double init_one(int, int); + void modify_params(int, char **); + 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 compute(int, int); + double single(int, int, int, int, double, double, double, double &); + // void *extract(const char *, int &); + +/* RESPA stuff not implemented... + void compute_inner(); + void compute_middle(); + void compute_outer(int, int); +*/ + + protected: + double cut_global; + double **epsilon, **sigma, **w, **cut; + int **wcaflag; + double **lj12_e, **lj6_e, **lj12_f, **lj6_f; + + virtual void allocate(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Mixing not supported in pair_style cosine/squared + +Self-explanatory. All coefficients need to be specified explicitly. + +E: pair_modify mix not supported for pair_style cosine/squared + +Same as above, only when calling "pair_modify" command + +W: pair_modify shift/tail is meaningless for pair_style cosine/squared + +This style by definition gets to zero at cutoff distance, so there is nothing +to shift and there is no tail contribution + +*/ + From 14353c5ea52ff3780873ad93821838dcae46f387 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Sun, 3 Mar 2019 01:52:43 +0100 Subject: [PATCH 005/138] Added WCA-only option (sigma == cutoff case with wca) --- src/USER-MISC/pair_cosine_squared.cpp | 25 ++++++++++++++++++++----- 1 file changed, 20 insertions(+), 5 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index db3d8a6aa7..0229af7a08 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -153,8 +153,15 @@ void PairCosineSquared::coeff(int narg, char **arg) } } - if (cut_one <= sigma_one) - error->all(FLERR, "Incorrect args for pair coefficients (cutoff <= sigma)"); + if (cut_one < sigma_one) { + error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)"); + } else if (cut_one == sigma_one) { + if (wca_one == 0) { + error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)") + } else { + error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)") + } + } int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -224,10 +231,10 @@ void PairCosineSquared::modify_params(int narg, char **arg) if (strcmp(arg[iarg], "mix") == 0) { error->all(FLERR, "pair_modify mix not supported for pair_style cosine/squared"); } else if (strcmp(arg[iarg], "shift") == 0) { - error->warning(FLERR, "pair_modify shift is meaningless for pair_style cosine/squared"); + error->warning(FLERR, "pair_modify shift has no effect on pair_style cosine/squared"); offset_flag = 0; } else if (strcmp(arg[iarg], "tail") == 0) { - error->warning(FLERR, "pair_modify tail is meaningless for pair_style cosine/squared"); + error->warning(FLERR, "pair_modify tail has no effect on pair_style cosine/squared"); tail_flag = 0; } iarg++; @@ -399,8 +406,12 @@ void PairCosineSquared::compute(int eflag, int vflag) force_lj = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype]); fpair = factor_lj*force_lj*r2inv; if (eflag) { - evdwl = factor_lj*r6inv * + evdwl = factor_lj*r6inv* (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + if (sigma[itype][jtype] == cut[itype][jtype]) { + // this is the WCA-only case (it requires this shift by definition) + evdwl += factor_lj*epsilon[itype][jtype] + } } } else { fpair = 0.0; @@ -457,6 +468,10 @@ double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq, r6inv = r2inv*r2inv*r2inv; force = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype])*r2inv; energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + if (sigma[itype][jtype] == cut[itype][jtype]) { + // this is the WCA-only case (it requires this shift by definition) + energy += epsilon[itype][jtype] + } } else { force = 0.0; energy = -epsilon[itype][jtype]; From 05f739a5a007d3da97cf7b89b6ec83df3890b7fc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Sun, 3 Mar 2019 01:55:02 +0100 Subject: [PATCH 006/138] Bugfix for WCA-only option (trivial) --- src/USER-MISC/pair_cosine_squared.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 0229af7a08..67cefd894b 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -157,9 +157,9 @@ void PairCosineSquared::coeff(int narg, char **arg) error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)"); } else if (cut_one == sigma_one) { if (wca_one == 0) { - error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)") + error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)"); } else { - error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)") + error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)"); } } @@ -410,7 +410,7 @@ void PairCosineSquared::compute(int eflag, int vflag) (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); if (sigma[itype][jtype] == cut[itype][jtype]) { // this is the WCA-only case (it requires this shift by definition) - evdwl += factor_lj*epsilon[itype][jtype] + evdwl += factor_lj*epsilon[itype][jtype]; } } } else { @@ -470,7 +470,7 @@ double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq, energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); if (sigma[itype][jtype] == cut[itype][jtype]) { // this is the WCA-only case (it requires this shift by definition) - energy += epsilon[itype][jtype] + energy += epsilon[itype][jtype]; } } else { force = 0.0; From bbec50bef1795ae2737afb9b1cea75cf1bbdb355 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 29 Mar 2019 15:06:49 -0400 Subject: [PATCH 007/138] Add HMA examples --- examples/USER/hma/README | 22 + examples/USER/hma/hma.in | 36 + examples/USER/hma/log.6Nov18.hma.g++.1 | 10159 +++++++++++++++++++++++ examples/USER/hma/log.6Nov18.hma.g++.4 | 10159 +++++++++++++++++++++++ 4 files changed, 20376 insertions(+) create mode 100644 examples/USER/hma/README create mode 100644 examples/USER/hma/hma.in create mode 100644 examples/USER/hma/log.6Nov18.hma.g++.1 create mode 100644 examples/USER/hma/log.6Nov18.hma.g++.4 diff --git a/examples/USER/hma/README b/examples/USER/hma/README new file mode 100644 index 0000000000..5af6ec15fa --- /dev/null +++ b/examples/USER/hma/README @@ -0,0 +1,22 @@ +The example input script sets up a simple FCC crystal using the Lennard-Jones +potential. The script sets up the HMA compute to calculate the energy, pressure +and heat capacity. The output columns are: + +1: timestep +2: measured temperature +3: potential energy +4: HMA potential energy +5: pressure +6: HMA pressure +7: HMA heat capacity contribution + +Averages of the potential energy (#3 and #4) agree although #4 (HMA) is more precise. + +Averages of the pressure (#5 and #6) agree once the ideal gas +contribution is included; #6 (HMA) is more precise. + +The heat capacity can be computed from colume #3 (convential) as +Cv = Var(#3)/(k T^2) + +With HMA, the heat capacity can be computed from column #4 and #7 as +Cv = #7 + Var(#4)/(k T^2) diff --git a/examples/USER/hma/hma.in b/examples/USER/hma/hma.in new file mode 100644 index 0000000000..50c6dd96fb --- /dev/null +++ b/examples/USER/hma/hma.in @@ -0,0 +1,36 @@ +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +create_atoms 1 region box +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +thermo 20 +run 200000 diff --git a/examples/USER/hma/log.6Nov18.hma.g++.1 b/examples/USER/hma/log.6Nov18.hma.g++.1 new file mode 100644 index 0000000000..fba304d783 --- /dev/null +++ b/examples/USER/hma/log.6Nov18.hma.g++.1 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 1 by 1 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000558853 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.425 | 3.425 | 3.425 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999984e-02 -7.321210550029651e+00 -5.827069925029651e+00 -3.541123363606526e+00 6.038463322657933e+00 8.693908581888376e+03 + 500 2.386148283497847e-01 -7.031289207724356e+00 -5.841955950103862e+00 -1.905706169928171e+00 5.923629444055504e+00 8.738341241696249e+03 + 1000 1.033640532939756e+00 -5.899129588008281e+00 -5.989693420271868e+00 4.270084606318116e+00 4.750053066752854e+00 9.185409687897396e+03 + 1500 9.066678783388608e-01 -6.084949363864708e+00 -6.008077972326689e+00 3.223989663631114e+00 4.665397089651815e+00 9.241882696308397e+03 + 2000 8.653666754537616e-01 -6.040261189331211e+00 -6.030563879284796e+00 3.468617809376976e+00 4.524301264317375e+00 9.311127705836057e+03 + 2500 1.037531298248839e+00 -6.132639377068311e+00 -5.988640354751864e+00 2.977362159634933e+00 4.804226829552658e+00 9.182209655823657e+03 + 3000 1.021622746681649e+00 -5.898542445856487e+00 -6.009151612939077e+00 4.221727087636999e+00 4.586592133535478e+00 9.245164803297535e+03 + 3500 1.106519160715706e+00 -5.970546432235779e+00 -6.015249245376119e+00 3.866123627527625e+00 4.609433156737818e+00 9.263945750662717e+03 + 4000 9.930240066865930e-01 -5.912152557873307e+00 -6.025083715886064e+00 4.138611283233161e+00 4.490143097883684e+00 9.294225198089340e+03 + 4500 9.646555658575586e-01 -6.015677130022131e+00 -6.036721545560821e+00 3.568689708725919e+00 4.447849418089985e+00 9.330138922961722e+03 + 5000 9.434923165946090e-01 -6.027456548570741e+00 -6.014550053270733e+00 3.565441638398635e+00 4.639552731684967e+00 9.261770624752438e+03 + 5500 1.026864240931640e+00 -6.061505823962392e+00 -6.019404988381412e+00 3.401241932620071e+00 4.642991445609312e+00 9.276731237911577e+03 + 6000 9.983312526598234e-01 -5.946349587454857e+00 -5.983050555300542e+00 3.979901469071073e+00 4.769158832244731e+00 9.165087115091061e+03 + 6500 1.006036143286260e+00 -5.945850544079388e+00 -6.071303751273131e+00 3.946077295974201e+00 4.225705566446658e+00 9.437216768355414e+03 + 7000 9.981593359539495e-01 -5.990330698910480e+00 -6.037063892399898e+00 3.663774642188439e+00 4.395425413233882e+00 9.331181435130977e+03 + 7500 9.507280203289744e-01 -5.984730396336532e+00 -5.991644972746507e+00 3.755491186444424e+00 4.715786618671108e+00 9.191404619772287e+03 + 8000 9.048837157594684e-01 -6.079029085917312e+00 -5.964267902838972e+00 3.230203589004437e+00 4.889180061475951e+00 9.107693071292861e+03 + 8500 9.883413333994134e-01 -6.002876846326834e+00 -6.011751334719937e+00 3.642240804100097e+00 4.591282118424260e+00 9.253163154010274e+03 + 9000 1.056758147654552e+00 -6.036760797857792e+00 -6.002535828890329e+00 3.520846457975964e+00 4.717371526083967e+00 9.224856128595033e+03 + 9500 1.035347515567710e+00 -5.969647617813958e+00 -5.990309632036265e+00 3.813299824718261e+00 4.694655341617407e+00 9.187302608800977e+03 + 10000 1.023738343179159e+00 -5.877099589117778e+00 -6.048562900734738e+00 4.344908960531808e+00 4.360340091365503e+00 9.366720846528935e+03 + 10500 1.069815794809561e+00 -5.913367214053245e+00 -6.010777075880958e+00 4.147089675758311e+00 4.587747175016184e+00 9.250158711907829e+03 + 11000 9.776294387160251e-01 -5.925772082085378e+00 -5.989277934483906e+00 4.082344757077178e+00 4.717684325105934e+00 9.184160813848264e+03 + 11500 9.499730095716009e-01 -5.976861040295939e+00 -6.004120411932708e+00 3.808317456317362e+00 4.651789926004906e+00 9.229684845202884e+03 + 12000 9.782073857977380e-01 -6.066220802750934e+00 -6.031270148041170e+00 3.304122260466307e+00 4.504814328406108e+00 9.313293791801259e+03 + 12500 9.552683271823048e-01 -6.108551273751968e+00 -5.979666568626595e+00 3.136478232915417e+00 4.876554154588973e+00 9.154740057331765e+03 + 13000 8.742841944497640e-01 -6.013421944223564e+00 -6.021450865532995e+00 3.577734470946406e+00 4.531631162316097e+00 9.283015239817061e+03 + 13500 1.004344955842980e+00 -5.899309998559693e+00 -6.011273141389537e+00 4.232629792927130e+00 4.589720100557810e+00 9.251678010621874e+03 + 14000 9.987696680587935e-01 -5.929715246484374e+00 -6.008152969607664e+00 4.103967501967555e+00 4.653565957595201e+00 9.242036851405348e+03 + 14500 1.006604156366316e+00 -6.153189106822779e+00 -5.973434451881044e+00 2.841124235115949e+00 4.873303280734345e+00 9.135699098879228e+03 + 15000 9.051321416654020e-01 -6.031733280212374e+00 -5.972657495662279e+00 3.559001586802186e+00 4.898223883636946e+00 9.133297115127007e+03 + 15500 9.682672962081463e-01 -6.067136130017134e+00 -5.966412476549884e+00 3.354912150470541e+00 4.933282955614485e+00 9.114211079881910e+03 + 16000 1.015665897061745e+00 -6.059784334366720e+00 -5.980063616786515e+00 3.369338836061829e+00 4.827107533148539e+00 9.155963314807441e+03 + 16500 1.006968180883997e+00 -5.995526549328130e+00 -5.964005551783969e+00 3.802449041277696e+00 4.983447487034876e+00 9.106875404577086e+03 + 17000 1.042050305358167e+00 -5.919486263379956e+00 -6.013086895161285e+00 4.122119914992582e+00 4.584650602653237e+00 9.257241816102296e+03 + 17500 1.013492134662422e+00 -5.898786232899295e+00 -5.988108507110901e+00 4.246935217818169e+00 4.734032896717861e+00 9.180541556032720e+03 + 18000 1.045293495070465e+00 -6.013155802624135e+00 -6.000945960251793e+00 3.631220305239846e+00 4.701331109608827e+00 9.219959027336774e+03 + 18500 9.134705431704426e-01 -5.943263213107316e+00 -6.036334213909798e+00 4.028889501874485e+00 4.494461412575806e+00 9.328923769735196e+03 + 19000 1.007628738828841e+00 -6.062647924602851e+00 -5.961993496778848e+00 3.347669071096405e+00 4.925642371884200e+00 9.100752827583676e+03 + 19500 1.000237087620137e+00 -5.934759822585448e+00 -6.020766118588664e+00 4.035509558295610e+00 4.541648097213850e+00 9.280908870426259e+03 + 20000 9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00 4.480555066266412e+00 4.782257929522093e+00 9.160435351560425e+03 +Loop time of 33.5763 on 1 procs for 20000 steps with 256 atoms + +Performance: 257324.049 tau/day, 595.658 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 30.404 | 30.404 | 30.404 | 0.0 | 90.55 +Neigh | 2.1959 | 2.1959 | 2.1959 | 0.0 | 6.54 +Comm | 0.50746 | 0.50746 | 0.50746 | 0.0 | 1.51 +Output | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.49 +Modify | 0.237 | 0.237 | 0.237 | 0.0 | 0.71 +Other | | 0.06721 | | | 0.20 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2116 ave 2116 max 2116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19135 ave 19135 max 19135 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19135 +Ave neighs/atom = 74.7461 +Neighbor list builds = 1946 +Dangerous builds = 1902 +thermo 20 +run 200000 +Per MPI rank memory allocation (min/avg/max) = 3.806 | 3.806 | 3.806 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00 4.480555066266412e+00 4.782257929522093e+00 9.160435351560425e+03 + 20 1.020600011999315e+00 -5.958432657247554e+00 -5.970407876039725e+00 3.888068459330918e+00 4.819304899867157e+00 9.126408714227488e+03 + 40 9.814651761832457e-01 -5.909251537070915e+00 -5.991660882363840e+00 4.211003703521785e+00 4.737796490044842e+00 9.191407419668969e+03 + 60 1.017977787037964e+00 -5.969196214125930e+00 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-6.059197474754500e+00 4.085216465358702e+00 4.181116302801172e+00 9.399653985979861e+03 + 220 9.987356397412785e-01 -5.979817989736361e+00 -6.023113896710152e+00 3.732212025258467e+00 4.483600227395010e+00 9.288140153203587e+03 + 240 1.038054632582729e+00 -6.041406960780349e+00 -5.980798008747044e+00 3.486347567353394e+00 4.834373549133644e+00 9.158206331469573e+03 + 260 9.871325901445797e-01 -5.972400207772776e+00 -5.968492407279171e+00 3.916384667845522e+00 4.938823863009977e+00 9.120560085095371e+03 + 280 9.956901322007337e-01 -5.990610420020357e+00 -5.962602141919667e+00 3.753129205829077e+00 4.913957072950271e+00 9.102601708340648e+03 + 300 1.009984603711227e+00 -6.014944223505186e+00 -6.010674471382663e+00 3.587051537885279e+00 4.611569115314808e+00 9.249843677831494e+03 + 320 9.305773490336505e-01 -5.901476652774451e+00 -6.038002596975854e+00 4.176230329941724e+00 4.392277231015683e+00 9.334082842844762e+03 + 340 1.056836316225221e+00 -6.094477310586364e+00 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-6.003509719541851e+00 3.458439215320582e+00 4.648768232256796e+00 9.227830722879620e+03 + 199580 9.843932648042784e-01 -6.058662065699025e+00 -6.020554801397395e+00 3.374629497019970e+00 4.593447305720019e+00 9.280268165956993e+03 + 199600 1.065184573658751e+00 -6.206851690895959e+00 -5.968086425263754e+00 2.610633649932813e+00 4.981660753998377e+00 9.119370099006041e+03 + 199620 9.388817486791809e-01 -6.048259703771625e+00 -6.004812660448888e+00 3.444013103007198e+00 4.693492749174577e+00 9.231822964740768e+03 + 199640 9.473654082682319e-01 -6.087966531003856e+00 -5.979134478052076e+00 3.195402416940680e+00 4.820332906695564e+00 9.153129876030411e+03 + 199660 9.210577256459164e-01 -6.068236326393697e+00 -5.967782053655758e+00 3.335152873111248e+00 4.911976852420958e+00 9.118414230427796e+03 + 199680 9.497229600007705e-01 -6.121910609110069e+00 -5.971990252219380e+00 3.092920192420396e+00 4.953786081786985e+00 9.131271875339731e+03 + 199700 9.516524276659803e-01 -6.127906301058084e+00 -6.000100462469979e+00 2.979286429490728e+00 4.713167332553232e+00 9.217372102518229e+03 + 199720 9.443608833647245e-01 -6.114016019953694e+00 -6.000580190700743e+00 3.091035310234930e+00 4.742401395943221e+00 9.218828712551509e+03 + 199740 8.681959517945045e-01 -5.990991490549361e+00 -5.977120027277696e+00 3.797772807366312e+00 4.877424896074221e+00 9.146908120580996e+03 + 199760 9.625155118642070e-01 -6.110458936060956e+00 -5.978494259332300e+00 3.124357089378134e+00 4.882118684621803e+00 9.151154400341169e+03 + 199780 9.848261985222230e-01 -6.112095588872020e+00 -5.980370944143631e+00 3.096964062230267e+00 4.853347356583562e+00 9.156887038258950e+03 + 199800 9.658504385268453e-01 -6.044741959287682e+00 -5.983150214559801e+00 3.514935168261291e+00 4.868604497780478e+00 9.165405595380049e+03 + 199820 9.830751481829464e-01 -6.030277382849008e+00 -6.003547531492968e+00 3.595906231692601e+00 4.749393174610113e+00 9.227958060577354e+03 + 199840 1.019195363692946e+00 -6.047159382563301e+00 -6.018232273751166e+00 3.484691277977978e+00 4.650795213232877e+00 9.273127872675630e+03 + 199860 1.009814556481902e+00 -6.004451936660288e+00 -6.029796701673096e+00 3.664786858860082e+00 4.519253296066829e+00 9.308739911114350e+03 + 199880 1.004112823631311e+00 -5.975808665464897e+00 -5.994508893678078e+00 3.866906624242725e+00 4.759527019991680e+00 9.200211087352904e+03 + 199900 1.017006687798344e+00 -5.979166475348716e+00 -6.024287631510320e+00 3.884200204963863e+00 4.625107543807584e+00 9.291749564292193e+03 + 199920 1.029645300704506e+00 -5.988407957108219e+00 -6.015604824463416e+00 3.792038397567344e+00 4.635869776512177e+00 9.265017077501841e+03 + 199940 1.016090771897235e+00 -5.963111834339648e+00 -5.964819076856839e+00 3.924983490607407e+00 4.915180239878768e+00 9.109359800541135e+03 + 199960 1.089150523107765e+00 -6.068080542656683e+00 -5.972503306663688e+00 3.396420435709163e+00 4.945239715310409e+00 9.132824214410233e+03 + 199980 9.700833243472550e-01 -5.891585904890412e+00 -6.005450837672986e+00 4.354796401538968e+00 4.700966336960025e+00 9.233789429481529e+03 + 200000 1.036656071639917e+00 -5.992403506639822e+00 -5.993257960485003e+00 3.764547892583718e+00 4.759641486378383e+00 9.196316925648398e+03 +Loop time of 380.886 on 1 procs for 200000 steps with 256 atoms + +Performance: 226839.823 tau/day, 525.092 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 308.99 | 308.99 | 308.99 | 0.0 | 81.12 +Neigh | 22.559 | 22.559 | 22.559 | 0.0 | 5.92 +Comm | 5.1164 | 5.1164 | 5.1164 | 0.0 | 1.34 +Output | 41.166 | 41.166 | 41.166 | 0.0 | 10.81 +Modify | 2.379 | 2.379 | 2.379 | 0.0 | 0.62 +Other | | 0.6754 | | | 0.18 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2125 ave 2125 max 2125 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19131 ave 19131 max 19131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19131 +Ave neighs/atom = 74.7305 +Neighbor list builds = 19989 +Dangerous builds = 19886 +Total wall time: 0:06:54 diff --git a/examples/USER/hma/log.6Nov18.hma.g++.4 b/examples/USER/hma/log.6Nov18.hma.g++.4 new file mode 100644 index 0000000000..5b25fa5cf5 --- /dev/null +++ b/examples/USER/hma/log.6Nov18.hma.g++.4 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 2 by 2 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000636816 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.389 | 3.389 | 3.389 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999999e-02 -7.321210550030622e+00 -5.827069925030622e+00 -3.541123363606526e+00 6.038463322657932e+00 8.693908581891272e+03 + 500 2.319904532047116e-01 -7.021814067268549e+00 -5.841520703728273e+00 -1.859554996730893e+00 5.917872146525079e+00 8.737041016754241e+03 + 1000 1.104889191155021e+00 -6.005326544560477e+00 -6.005300065747159e+00 3.645694884120414e+00 4.645846929564070e+00 9.233336265503700e+03 + 1500 9.475049376144361e-01 -6.133389836457317e+00 -5.983811791861923e+00 2.980778280706599e+00 4.839678559900945e+00 9.167450093661304e+03 + 2000 9.009354935012601e-01 -6.066361566415782e+00 -5.975649385751911e+00 3.331919983683387e+00 4.852803362719920e+00 9.142450653666589e+03 + 2500 1.002748731362028e+00 -6.037709705055500e+00 -5.998660236350431e+00 3.517524667487255e+00 4.741752759677512e+00 9.212938381713899e+03 + 3000 1.123087652951704e+00 -6.025819107168451e+00 -5.970493239986080e+00 3.598743028856235e+00 4.916432719867683e+00 9.126676463986189e+03 + 3500 1.115128009750835e+00 -6.000529470165528e+00 -5.980015761414576e+00 3.665878335379198e+00 4.783671225513338e+00 9.155782280210480e+03 + 4000 9.904879689205039e-01 -5.990830917252424e+00 -6.007049321999301e+00 3.700324729502504e+00 4.607196139655914e+00 9.238716127101230e+03 + 4500 9.696423790018132e-01 -6.095364960235830e+00 -5.949103254372231e+00 3.188999551316120e+00 5.028856900310743e+00 9.061471896280929e+03 + 5000 1.005681297563624e+00 -6.094938179693363e+00 -6.014945551672039e+00 3.140253069724724e+00 4.599583118642348e+00 9.263005212755274e+03 + 5500 1.067821663160412e+00 -6.055271652935048e+00 -6.039553220002009e+00 3.350955211546091e+00 4.441212885867230e+00 9.338870121131475e+03 + 6000 1.019349023817732e+00 -5.912735006243721e+00 -6.010199997355059e+00 4.160148455119939e+00 4.600489393500003e+00 9.248369562541713e+03 + 6500 1.033977564076081e+00 -5.962511500402099e+00 -5.953097811556573e+00 3.913955620678704e+00 4.968010478793357e+00 9.073605525336026e+03 + 7000 1.035036973336388e+00 -6.011513860495915e+00 -5.988661036457318e+00 3.570585392636366e+00 4.701809844729083e+00 9.182284012600518e+03 + 7500 9.759766417830451e-01 -6.011014245515786e+00 -5.997095489328838e+00 3.659421763886547e+00 4.739345415832561e+00 9.208142257833988e+03 + 8000 9.701274032979823e-01 -6.070706464001116e+00 -5.987899394187518e+00 3.293522632549048e+00 4.769013641771370e+00 9.179944973040452e+03 + 8500 1.002959574283594e+00 -6.000331246180245e+00 -6.022939013616290e+00 3.707537441996905e+00 4.577720142838428e+00 9.287619492673581e+03 + 9000 9.541471061067928e-01 -5.891837375294362e+00 -6.000893913894259e+00 4.214373867383508e+00 4.588154346298096e+00 9.219760426705488e+03 + 9500 1.005476043930556e+00 -6.054397260431607e+00 -5.963822185829731e+00 3.425817325831102e+00 4.945913420642570e+00 9.106317976320150e+03 + 10000 9.834510517532772e-01 -5.979858570968017e+00 -6.007829122692488e+00 3.832487507111145e+00 4.671876270680338e+00 9.241093007564954e+03 + 10500 1.053423257346257e+00 -5.984863687481322e+00 -5.990560458118040e+00 3.742155897948207e+00 4.709444159379769e+00 9.188099433599265e+03 + 11000 1.027766819783240e+00 -5.964303012082833e+00 -5.987340607292543e+00 3.942276092974025e+00 4.809990656223532e+00 9.178213465454402e+03 + 11500 1.030919611642090e+00 -5.996031790431708e+00 -6.010813071174461e+00 3.713452645350145e+00 4.628576243929453e+00 9.250277317464830e+03 + 12000 1.015499044847646e+00 -5.983611533298556e+00 -6.000577066405612e+00 3.747611330243804e+00 4.650192613735324e+00 9.218807640515772e+03 + 12500 9.260784226173562e-01 -5.995616138164384e+00 -6.024603077235440e+00 3.708688522431407e+00 4.542241032571079e+00 9.292727745364478e+03 + 13000 9.581084725650251e-01 -6.095817502268568e+00 -5.989303506622369e+00 3.230806633332333e+00 4.842426479320365e+00 9.184229513868806e+03 + 13500 9.246476920572243e-01 -5.986197290479123e+00 -5.980486024616446e+00 3.778398028002328e+00 4.811193000401358e+00 9.157208321147285e+03 + 14000 9.018834156590910e-01 -5.891981523518482e+00 -5.961281643266227e+00 4.310640039569481e+00 4.912708027819059e+00 9.098571305044385e+03 + 14500 9.458192412990540e-01 -5.924212527125402e+00 -5.974831040418032e+00 4.099524287456710e+00 4.808864950940809e+00 9.139925423823777e+03 + 15000 1.079258475602827e+00 -5.842389291052847e+00 -5.997594135488276e+00 4.542013464261510e+00 4.650803229641226e+00 9.209631946001080e+03 + 15500 1.003773905363782e+00 -5.990536501227417e+00 -5.978949148782005e+00 3.711448614654375e+00 4.777984985532921e+00 9.152543385133793e+03 + 16000 9.589971646383746e-01 -6.022404990638810e+00 -6.013121691584658e+00 3.591520611305744e+00 4.644826751060574e+00 9.257382394405931e+03 + 16500 1.027873542611377e+00 -6.062068879792612e+00 -5.995808570227100e+00 3.344041739290934e+00 4.724518690565871e+00 9.204185610519249e+03 + 17000 9.721883229756479e-01 -6.076377536863534e+00 -5.995495525201934e+00 3.317173564950596e+00 4.781610592362355e+00 9.203227919920830e+03 + 17500 9.870692120707141e-01 -5.965983792560558e+00 -6.036111701999152e+00 3.838886592024325e+00 4.436201283769008e+00 9.328234074356338e+03 + 18000 1.004272604822617e+00 -5.960763698221652e+00 -5.980795290630440e+00 3.950710186832507e+00 4.835685683342340e+00 9.158184493996429e+03 + 18500 9.381056200232580e-01 -5.953631223909241e+00 -6.011057530919335e+00 3.898044457090124e+00 4.568293715545873e+00 9.251034889270257e+03 + 19000 9.369931263537112e-01 -6.012014674095721e+00 -5.987682214265706e+00 3.582518713971043e+00 4.722239463750979e+00 9.179299635700279e+03 + 19500 9.837184187823201e-01 -5.957066902345472e+00 -6.012125787465584e+00 3.937810342708973e+00 4.621653704014352e+00 9.254320960371275e+03 + 20000 1.079101865720838e+00 -6.089503178102808e+00 -5.960131548856806e+00 3.215696838220799e+00 4.958568753546265e+00 9.095068306811330e+03 +Loop time of 4.841 on 4 procs for 20000 steps with 256 atoms + +Performance: 1784755.120 tau/day, 4131.378 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3889 | 2.6923 | 3.0228 | 14.4 | 55.62 +Neigh | 0.52899 | 0.5489 | 0.57081 | 2.3 | 11.34 +Comm | 1.0419 | 1.3856 | 1.697 | 20.8 | 28.62 +Output | 0.022234 | 0.022308 | 0.022518 | 0.1 | 0.46 +Modify | 0.13626 | 0.14418 | 0.15704 | 2.2 | 2.98 +Other | | 0.04763 | | | 0.98 + +Nlocal: 64 ave 68 max 60 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 1344.25 ave 1352 max 1339 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 4758 ave 5243 max 3935 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 19032 +Ave neighs/atom = 74.3438 +Neighbor list builds = 1938 +Dangerous builds = 1898 +thermo 20 +run 200000 +Per MPI rank memory allocation (min/avg/max) = 3.771 | 3.771 | 3.771 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 1.079101865720838e+00 -6.089503178102806e+00 -5.960131548856804e+00 3.215696838220800e+00 4.958568753546269e+00 9.095068306811325e+03 + 20 1.045882952900159e+00 -6.018338283555533e+00 -5.972366139305224e+00 3.616958874311578e+00 4.880938040763178e+00 9.132383004784513e+03 + 40 1.023416907678504e+00 -5.967053445329114e+00 -5.982864893458127e+00 3.888481015323551e+00 4.797689233353067e+00 9.164513217016609e+03 + 60 9.899033883056040e-01 -5.902992198654239e+00 -5.995283741619580e+00 4.218205169077458e+00 4.688252847300357e+00 9.202566117085955e+03 + 80 1.077050480328796e+00 -6.019809533578615e+00 -6.001598077962455e+00 3.565599069062933e+00 4.670172065424577e+00 9.221945457239293e+03 + 100 1.080384560249323e+00 -6.016438905244236e+00 -6.024415917706303e+00 3.607676959151043e+00 4.561871719155161e+00 9.292169644904860e+03 + 120 9.997046598216068e-01 -5.896119196502427e+00 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-5.968200087682216e+00 3.132786366069281e+00 4.977777659664543e+00 9.119696429693091e+03 + 199920 8.478880513404523e-01 -6.043267344699284e+00 -5.977625330208900e+00 3.500506679661614e+00 4.877433284934312e+00 9.148497479033846e+03 + 199940 8.660608083304254e-01 -6.064289496109857e+00 -6.010313559354831e+00 3.416172307521693e+00 4.726110489118270e+00 9.248739882428541e+03 + 199960 9.304301216794905e-01 -6.139891398497096e+00 -5.977879919520982e+00 3.023079698606037e+00 4.953374682082232e+00 9.149294637624478e+03 + 199980 9.633635787878904e-01 -6.153324116670857e+00 -5.981484082093043e+00 2.878934939218798e+00 4.865667009924017e+00 9.160317920496162e+03 + 200000 9.635163730977483e-01 -6.102203225911095e+00 -5.997212004084306e+00 3.191924486932165e+00 4.794800330000662e+00 9.208486378845661e+03 +Loop time of 56.3641 on 4 procs for 200000 steps with 256 atoms + +Performance: 1532891.800 tau/day, 3548.361 timesteps/s +98.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.291 | 28.255 | 31.464 | 44.1 | 50.13 +Neigh | 5.5169 | 5.6888 | 5.8734 | 6.9 | 10.09 +Comm | 11.506 | 14.839 | 17.828 | 63.0 | 26.33 +Output | 5.5139 | 5.5345 | 5.5859 | 1.3 | 9.82 +Modify | 1.4354 | 1.497 | 1.6066 | 5.6 | 2.66 +Other | | 0.5505 | | | 0.98 + +Nlocal: 64 ave 65 max 63 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1334.5 ave 1343 max 1328 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 4748.25 ave 5438 max 4111 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 18993 +Ave neighs/atom = 74.1914 +Neighbor list builds = 19989 +Dangerous builds = 19885 +Total wall time: 0:01:01 From 02373c4c3b932db416869b07da68207d439ecc9b Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 29 Mar 2019 15:22:44 -0400 Subject: [PATCH 008/138] Move HMA bits into USER-HMA package --- src/USER-HMA/Install.sh | 31 ++++++++++++++++++++++++++++++ src/{ => USER-HMA}/compute_hma.cpp | 0 src/{ => USER-HMA}/compute_hma.h | 0 3 files changed, 31 insertions(+) create mode 100644 src/USER-HMA/Install.sh rename src/{ => USER-HMA}/compute_hma.cpp (100%) rename src/{ => USER-HMA}/compute_hma.h (100%) diff --git a/src/USER-HMA/Install.sh b/src/USER-HMA/Install.sh new file mode 100644 index 0000000000..1f8f418ca2 --- /dev/null +++ b/src/USER-HMA/Install.sh @@ -0,0 +1,31 @@ +# Install/Uninstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# package files without dependencies +action compute_hma.h +action compute_hma.cpp diff --git a/src/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp similarity index 100% rename from src/compute_hma.cpp rename to src/USER-HMA/compute_hma.cpp diff --git a/src/compute_hma.h b/src/USER-HMA/compute_hma.h similarity index 100% rename from src/compute_hma.h rename to src/USER-HMA/compute_hma.h From d000c6883b205b92425a61e3a86b23116a1f3795 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 29 Mar 2019 15:41:15 -0400 Subject: [PATCH 009/138] Mention need to build HMA as USER pacakge --- doc/src/compute_hma.txt | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index f71ddc9e2e..c4ade07ad7 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -132,7 +132,13 @@ output"_Howto_output.html doc page for an overview of LAMMPS output options. The vector values calculated by this compute are "extensive". The scalar value will be in energy "units"_units.html. -[Restrictions:] Usage restricted to canonical (NVT) ensemble simulation only. +[Restrictions:] + +This compute is distributed as the USER-HMA package. It is only +enabled if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +Usage restricted to canonical (NVT) ensemble simulation only. [Related commands:] From 62bfd300f0a7ea8ee5efb2324f42affed303c481 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Tue, 16 Apr 2019 13:43:02 +0200 Subject: [PATCH 010/138] Gitignore update --- src/.gitignore | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 9670d1ca20..00fff20131 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -760,6 +760,8 @@ /pair_comb3.h /pair_colloid.cpp /pair_colloid.h +/pair_cosine_squared.cpp +/pair_cosine_squared.h /pair_coul_diel.cpp /pair_coul_diel.h /pair_coul_long.cpp From ad8fd4a2a46c004dba1313f9daa7896be8052077 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 16:13:09 -0400 Subject: [PATCH 011/138] Clean up comments --- src/USER-HMA/compute_hma.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index c0a7901640..ad86577ba1 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -119,6 +119,7 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : extvec.push_back(1); } else if (!strcasecmp(arg[iarg], "anharmonic")) { + // the first time we're called, we'll grab lattice pressure and energy returnAnharmonic = -1; } else { @@ -333,9 +334,7 @@ void ComputeHMA::compute_vector() } } -//adding PE for this processor - -//adding the energies of all processors + // compute and sum up properties across processors double fdrTotal; MPI_Allreduce(&fdr,&fdrTotal,1,MPI_DOUBLE,MPI_SUM,world); @@ -383,6 +382,7 @@ void ComputeHMA::compute_vector() } } if (returnAnharmonic == -1) { + // we have our lattice properties returnAnharmonic = 1; } } From 5c9c15025afffecd365bbbf40d5fc9cdc437cd6e Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 16:13:34 -0400 Subject: [PATCH 012/138] Add bits to Packages_details, Packages_user, fix up typos --- doc/src/Packages_details.txt | 20 ++++++++++++++++++++ doc/src/Packages_user.txt | 1 + doc/src/compute_hma.txt | 6 +++--- 3 files changed, 24 insertions(+), 3 deletions(-) diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 0ab1b5e4fd..b5050b8c4b 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -76,6 +76,7 @@ as contained in the file name. "USER-EFF"_#PKG-USER-EFF, "USER-FEP"_#PKG-USER-FEP, "USER-H5MD"_#PKG-USER-H5MD, +"USER-HMA"_#PKG-USER-HMA, "USER-INTEL"_#PKG-USER-INTEL, "USER-LB"_#PKG-USER-LB, "USER-MANIFOLD"_#PKG-USER-MANIFOLD, @@ -1373,6 +1374,25 @@ lib/h5md/README :line +USER-HMA package :link(PKG-USER-HMA),h4 + +[Contents:] + +Harmonically mapped averaging for efficient calculation of properties of +crystalline solids. The compute hma can specify use of HMA for calculation of +potential energy, pressure and heat capacity. + +[Author:] Apoorva Purohit, Andrew Schultz and David Kofke (University at +Buffalo, NY, USA) + +[Supporting info:] + +examples/USER/hma/README +src/USER-HMA/README +"compute hma"_compute_hma.html :ul + +:line + USER-INTEL package :link(PKG-USER-INTEL),h4 [Contents:] diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt index 4210f617ef..3ce2a458b6 100644 --- a/doc/src/Packages_user.txt +++ b/doc/src/Packages_user.txt @@ -51,6 +51,7 @@ Package, Description, Doc page, Example, Library "USER-EFF"_Packages_details.html#PKG-USER-EFF, electron force field,"pair_style eff/cut"_pair_eff.html, USER/eff, no "USER-FEP"_Packages_details.html#PKG-USER-FEP, free energy perturbation,"compute fep"_compute_fep.html, USER/fep, no "USER-H5MD"_Packages_details.html#PKG-USER-H5MD, dump output via HDF5,"dump h5md"_dump_h5md.html, n/a, ext +"USER-HMA"_Packages_details.html#PKG-USER-HMA, compute properties via HMA,"compute hma"_compute_hma.html, USER/hma, no "USER-INTEL"_Packages_details.html#PKG-USER-INTEL, optimized Intel CPU and KNL styles,"Speed intel"_Speed_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, no "USER-LB"_Packages_details.html#PKG-USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, no "USER-MANIFOLD"_Packages_details.html#PKG-USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, no diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index c4ade07ad7..340881bf68 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -61,7 +61,7 @@ The pressure is computed by the formula: \end\{equation\} where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the -difference between theh harmonic and lattice pressure, and \(P_\{vir\}\) is +difference between the harmonic and lattice pressure, and \(P_\{vir\}\) is the virial pressure computed as the sum of pair, bond, angle, dihedral, improper, kspace (long-range), and fix contributions to the force on each atom. Although the method will work for any value of \(\Delta \hat P\) @@ -76,13 +76,13 @@ U_\{HMA\}^2 \right> - \left^2 \right)/T + \frac\{1\}\{4 T\} \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> \end\{equation\} -where \(\Phi\) is the Hessian of second derivatives. The compute hma command +where \(\Phi\) is the Hessian matrix. The compute hma command computes the full expression for \(C_V\) except for the \(\left^2\) in the variance term, which can be obtained by passing the {u} keyword; you must add this extra contribution to the \(C_V\) value reported by this compute. The variance term can cause significant roundoff error when computing \(C_V\). To address this, the {anharmonic} -keyword can be passed and/or the output format can be speicified with more +keyword can be passed and/or the output format can be specified with more digits. thermo_modify format float '%22.15e' :pre From e438d46ee2c54bdb5cb9927991329f071f5e87c2 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 16:14:28 -0400 Subject: [PATCH 013/138] Add README in src directory --- src/USER-HMA/README | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) create mode 100644 src/USER-HMA/README diff --git a/src/USER-HMA/README b/src/USER-HMA/README new file mode 100644 index 0000000000..b27999341b --- /dev/null +++ b/src/USER-HMA/README @@ -0,0 +1,30 @@ +The HMA package implements the compute hma command for LAMMPS, which implements +harmonically-mapped averaging for crystalline solids. The current +implementation handles atomic crystals. + +Computing the heat capacity relies on being able to compute the second +derivative of the energy with respect to atom positions. This capability is +provided by the single2 method in Pair, but is currently only implemented for +the shifted-force LJ potential (lj/smooth/linear). Pair::single2 takes a single +pair and (like Pair::single) returns the energy and sets the force as an out +parameter, but also sets the elements of 6-element double array out parameter, +which are the unique components of the atomic Hessian tensor for the pair. A +helper method exists (Pair::pairTensor), which will compute the tensor from +linear derivatives and the vector between the positions. HMA Heat capacity can +be computed for other models by implementing single2 in those Pair classes. + +More information about HMA is available in these publications: + +A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy +equation of state and coexistence properties for classical Lennard-Jones +crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018) +https://dx.doi.org/10.1063/1.5053714 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for +Computing the Free Energy of Classical Crystals by Molecular Simulation: A +Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017) +https://dx.doi.org/10.1021/acs.jctc.6b01082 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal +properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015) +https://dx.doi.org/10.1103/PhysRevE.92.043303 From b195ccfb27e0037e5e6f1836724d8ae042000ce0 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 17:08:40 -0400 Subject: [PATCH 014/138] Unbreak compute.txt --- doc/src/compute.txt | 14 ++++++++++++-- 1 file changed, 12 insertions(+), 2 deletions(-) diff --git a/doc/src/compute.txt b/doc/src/compute.txt index c8456fb342..52ae5df0eb 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -169,7 +169,7 @@ There are also additional accelerated compute styles included in the LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs. The individual style names on the "Commands compute"_Commands_compute.html doc page are followed by one or more of -(g,i,k,o,t) to indicate which accerlerated styles exist. +(g,i,k,o,t) to indicate which accelerated styles exist. "ackland/atom"_compute_ackland_atom.html - "adf"_compute_adf.html - angular distribution function of triples of atoms @@ -184,6 +184,7 @@ compute"_Commands_compute.html doc page are followed by one or more of "bond/local"_compute_bond_local.html - distance and energy of each bond "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom +"chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom "cnp/atom"_compute_cnp_atom.html - @@ -223,6 +224,12 @@ compute"_Commands_compute.html doc page are followed by one or more of "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk "ke"_compute_ke.html - translational kinetic energy "ke/atom"_compute_ke_atom.html - kinetic energy for each atom +"ke/atom/eff"_compute_ke_atom_eff.html - +"ke/eff"_compute_ke_eff.html - +"ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies +"meso/e/atom"_compute_meso_e_atom.html - +"meso/rho/atom"_compute_meso_rho_atom.html - +"meso/t/atom"_compute_meso_t_atom.html - "msd"_compute_msd.html - mean-squared displacement of group of atoms "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms @@ -239,10 +246,12 @@ compute"_Commands_compute.html doc page are followed by one or more of "pressure/cylinder"_compute_pressure_cylinder.html - "pressure/uef"_compute_pressure_uef.html - "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays +"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays "ptm/atom"_compute_ptm_atom.html - "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms "reduce"_compute_reduce.html - combine per-atom quantities into a single global value +"reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk "reduce/region"_compute_reduce.html - same as compute reduce, within a region "rigid/local"_compute_rigid_local.html - extract rigid body attributes "saed"_compute_saed.html - @@ -299,7 +308,8 @@ compute"_Commands_compute.html doc page are followed by one or more of "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk -"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul +"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom +"xrd"_compute_xrd.html - :ul [Restrictions:] none From 2d90bb994795f1a56fda0a4abb5a784c27a925fa Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 17:12:01 -0400 Subject: [PATCH 015/138] Unbreak computes.txt --- doc/src/computes.txt | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/computes.txt b/doc/src/computes.txt index c636633b38..f3a552b740 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -6,6 +6,7 @@ Computes :h1 :maxdepth: 1 compute_ackland_atom + compute_adf compute_angle compute_angle_local compute_angmom_chunk @@ -15,6 +16,7 @@ Computes :h1 compute_bond_local compute_centro_atom compute_chunk_atom + compute_chunk_spread_atom compute_cluster_atom compute_cna_atom compute_cnp_atom @@ -67,12 +69,15 @@ Computes :h1 compute_pe_atom compute_plasticity_atom compute_pressure + compute_pressure_cylinder compute_pressure_uef compute_property_atom compute_property_chunk compute_property_local + compute_ptm_atom compute_rdf compute_reduce + compute_reduce_chunk compute_rigid_local compute_saed compute_slice @@ -90,7 +95,7 @@ Computes :h1 compute_smd_tlsph_strain compute_smd_tlsph_strain_rate compute_smd_tlsph_stress - compute_smd_triangle_mesh_vertices + compute_smd_triangle_vertices compute_smd_ulsph_num_neighs compute_smd_ulsph_strain compute_smd_ulsph_strain_rate @@ -99,6 +104,7 @@ Computes :h1 compute_sna_atom compute_spin compute_stress_atom + compute_stress_mop compute_tally compute_tdpd_cc_atom compute_temp From 8858846e399a0086d922bbc5bd7c03cb9262a1ca Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 17:13:16 -0400 Subject: [PATCH 016/138] Unbreak pair.h --- src/pair.h | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/pair.h b/src/pair.h index 7ebf56173c..3947f4cd81 100644 --- a/src/pair.h +++ b/src/pair.h @@ -221,6 +221,10 @@ class Pair : protected Pointers { typedef union {int i; float f;} union_int_float_t; + // Accessor for the user-intel package to determine virial calc for hybrid + + inline int fdotr_is_set() const { return vflag_fdotr; } + protected: int vflag_fdotr; int maxeatom,maxvatom; From 36ebf4d47ab3c6e6263bcdde2a7402089b04e524 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Tue, 11 Jun 2019 10:22:55 -0400 Subject: [PATCH 017/138] Make cmake aware of HMA --- cmake/CMakeLists.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 911b6f0f15..c2356002b2 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -177,8 +177,8 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS - USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB - USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-HMA + USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) From d9206127fb3bc2309d9260e06644d1025f7545a1 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 12 Jun 2019 11:40:21 -0400 Subject: [PATCH 018/138] Add hyphen to roundoff, fix false positives --- doc/src/compute_hma.txt | 2 +- doc/utils/sphinx-config/false_positives.txt | 6 ++++++ 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 340881bf68..c203c281ed 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -81,7 +81,7 @@ computes the full expression for \(C_V\) except for the \(\left^2\) in the variance term, which can be obtained by passing the {u} keyword; you must add this extra contribution to the \(C_V\) value reported by this compute. The variance term can cause significant -roundoff error when computing \(C_V\). To address this, the {anharmonic} +round-off error when computing \(C_V\). To address this, the {anharmonic} keyword can be passed and/or the output format can be specified with more digits. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 7b7c4d11b2..4d3ea22491 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -98,6 +98,7 @@ antisymmetry anton Antonelli api +Apoorva Appl Apu arccos @@ -1064,6 +1065,7 @@ Hilger histo histogrammed histogramming +hma hmaktulga hoc Hochbruck @@ -1320,6 +1322,7 @@ kmax Kmax Knizhnik knl +Kofke Kohlmeyer Kohn kokkos @@ -1701,6 +1704,7 @@ Morteza Mosayebi Moseler Moskalev +Moustafa mov mpi MPI @@ -2200,6 +2204,7 @@ PTM ptr pu purdue +Purohit pushstore pvar pw @@ -2413,6 +2418,7 @@ Ryckaert Rycroft Rydbergs Rz +Sabry saddlebrown Sadigh saed From 56ae35fb1a4e23aff8238c7baccd747667f3a962 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 12 Jun 2019 13:09:33 -0400 Subject: [PATCH 019/138] Address feedback on PR #1503 --- src/USER-HMA/compute_hma.cpp | 47 ++++++++++++++++++----------------- src/pair.cpp | 2 +- src/pair_lj_smooth_linear.cpp | 4 +-- 3 files changed, 27 insertions(+), 26 deletions(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index ad86577ba1..8edff5aa59 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -11,9 +11,9 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include +#include #include -#include -#include #include "compute_hma.h" #include "atom.h" #include "update.h" @@ -100,25 +100,29 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : computeU = computeP = computeCv = -1; returnAnharmonic = 0; - std::vector extvec; + size_vector = 0; + memory->create(extlist, 3, "hma:extlist"); for (int iarg=4; iarg-1) continue; + computeU = size_vector; + extlist[size_vector] = 1; } - else if (!strcasecmp(arg[iarg], "p")) { + else if (!strcmp(arg[iarg], "p")) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix hma command"); - computeP = extvec.size(); + if (computeP>-1) continue; + computeP = size_vector; deltaPcap = force->numeric(FLERR, arg[iarg+1]); - extvec.push_back(0); + extlist[size_vector] = 0; iarg++; } - else if (!strcasecmp(arg[iarg], "cv")) { - computeCv = extvec.size(); + else if (!strcmp(arg[iarg], "cv")) { + if (computeCv>-1) continue; + computeCv = size_vector; comm_forward = 3; - extvec.push_back(1); + extlist[size_vector] = 1; } - else if (!strcasecmp(arg[iarg], "anharmonic")) { + else if (!strcmp(arg[iarg], "anharmonic")) { // the first time we're called, we'll grab lattice pressure and energy returnAnharmonic = -1; } @@ -127,18 +131,16 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : } } - if (extvec.size() == 0) { + if (size_vector == 0) { error->all(FLERR,"Illegal fix hma command"); } - size_vector = extvec.size(); - memory->create(vector, size_vector, "hma::vector"); - extlist = new int[size_vector]; - for (int i=0; igrow(extlist, size_vector, "hma:extlist"); } + memory->create(vector, size_vector, "hma:vector"); if (computeU>-1 || computeCv>-1) { - peflag = 1; + peflag = 1; } if (computeP>-1) { pressflag = 1; @@ -156,7 +158,7 @@ ComputeHMA::~ComputeHMA() delete [] id_fix; delete [] id_temp; - delete [] extlist; + memory->destroy(extlist); memory->destroy(vector); memory->destroy(deltaR); } @@ -184,11 +186,10 @@ void ComputeHMA::setup() if (temperat==NULL) error->all(FLERR,"Could not find compute hma temperature ID"); finaltemp = * temperat; - // set fix which stores original atom coords int ifix2 = modify->find_fix(id_fix); - if (ifix2 < 0) error->all(FLERR,"Could not find compute hma ID"); + if (ifix2 < 0) error->all(FLERR,"Could not find hma store fix ID"); fix = (FixStore *) modify->fix[ifix2]; } diff --git a/src/pair.cpp b/src/pair.cpp index c393e7b12b..15efa62c59 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -307,7 +307,7 @@ void Pair::init_style() specific pair style can override this function ------------------------------------------------------------------------- */ -void Pair::init_list(int which, NeighList *ptr) +void Pair::init_list(int /*which*/, NeighList *ptr) { list = ptr; } diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 370caeddf7..d2bb6a1cc4 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -325,7 +325,7 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp) /* ---------------------------------------------------------------------- */ -double PairLJSmoothLinear::single(int i, int j, int itype, int jtype, +double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double factor_coul, double factor_lj, double &fforce) @@ -347,7 +347,7 @@ double PairLJSmoothLinear::single(int i, int j, int itype, int jtype, return factor_lj*philj; } -double PairLJSmoothLinear::single2(int i, int j, int itype, int jtype, double rsq, +double PairLJSmoothLinear::single2(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double delr[3], double factor_coul, double factor_lj, double &fforce, double d2u[6]) { From 053ac654c31f33c97a3648fc2ef0864acff84de2 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 12 Jun 2019 20:32:22 -0400 Subject: [PATCH 020/138] Install.sh not needed --- src/USER-HMA/Install.sh | 31 ------------------------------- 1 file changed, 31 deletions(-) delete mode 100644 src/USER-HMA/Install.sh diff --git a/src/USER-HMA/Install.sh b/src/USER-HMA/Install.sh deleted file mode 100644 index 1f8f418ca2..0000000000 --- a/src/USER-HMA/Install.sh +++ /dev/null @@ -1,31 +0,0 @@ -# Install/Uninstall package files in LAMMPS -# mode = 0/1/2 for uninstall/install/update - -mode=$1 - -# enforce using portable C locale -LC_ALL=C -export LC_ALL - -# arg1 = file, arg2 = file it depends on - -action () { - if (test $mode = 0) then - rm -f ../$1 - elif (! cmp -s $1 ../$1) then - if (test -z "$2" || test -e ../$2) then - cp $1 .. - if (test $mode = 2) then - echo " updating src/$1" - fi - fi - elif (test -n "$2") then - if (test ! -e ../$2) then - rm -f ../$1 - fi - fi -} - -# package files without dependencies -action compute_hma.h -action compute_hma.cpp From db3de8a31bbf16063cf19b6e71939aa933cbeb39 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 14 Jun 2019 13:48:31 -0400 Subject: [PATCH 021/138] rename Pair::single to single2nd --- src/USER-HMA/compute_hma.cpp | 2 +- src/pair.h | 2 +- src/pair_lj_smooth_linear.cpp | 2 +- src/pair_lj_smooth_linear.h | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index 8edff5aa59..75ba335879 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -318,7 +318,7 @@ void ComputeHMA::compute_vector() if (rsq < cutsq[itype][jtype]) { double* jdr = deltaR[j]; double fforce, d2u[6]; - force->pair->single2(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); + force->pair->single2nd(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); int m = 0; for (int k=0; k<3; k++) { double a = fac; diff --git a/src/pair.h b/src/pair.h index 3947f4cd81..ae5bebf23a 100644 --- a/src/pair.h +++ b/src/pair.h @@ -149,7 +149,7 @@ class Pair : protected Pointers { void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]); - virtual double single2(int, int, int, int, + virtual double single2nd(int, int, int, int, double, double[3], double, double, double& fforce, double d2u[6]) { fforce = 0.0; diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index d2bb6a1cc4..57f72dc28e 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -347,7 +347,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, return factor_lj*philj; } -double PairLJSmoothLinear::single2(int /*i*/, int /*j*/, int itype, int jtype, double rsq, +double PairLJSmoothLinear::single2nd(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double delr[3], double factor_coul, double factor_lj, double &fforce, double d2u[6]) { diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index 9cee9f2951..a43cbc23e2 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -38,7 +38,7 @@ class PairLJSmoothLinear : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - double single2(int, int, int, int, double, double[3], double, double, double&, double[6]); + double single2nd(int, int, int, int, double, double[3], double, double, double&, double[6]); protected: double cut_global; From 343bc728e205f9e33a739aac149c087faec093ee Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 14 Jun 2019 14:11:15 -0400 Subject: [PATCH 022/138] Cleanup: s/fix/compute/ and properly increment size_vector --- src/USER-HMA/compute_hma.cpp | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index 75ba335879..9f6a976332 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -107,13 +107,15 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : if (computeU>-1) continue; computeU = size_vector; extlist[size_vector] = 1; + size_vector++; } else if (!strcmp(arg[iarg], "p")) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix hma command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal compute hma command"); if (computeP>-1) continue; computeP = size_vector; deltaPcap = force->numeric(FLERR, arg[iarg+1]); extlist[size_vector] = 0; + size_vector++; iarg++; } else if (!strcmp(arg[iarg], "cv")) { @@ -121,18 +123,19 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : computeCv = size_vector; comm_forward = 3; extlist[size_vector] = 1; + size_vector++; } else if (!strcmp(arg[iarg], "anharmonic")) { // the first time we're called, we'll grab lattice pressure and energy returnAnharmonic = -1; } else { - error->all(FLERR,"Illegal fix hma command"); + error->all(FLERR,"Illegal compute hma command"); } } if (size_vector == 0) { - error->all(FLERR,"Illegal fix hma command"); + error->all(FLERR,"Illegal compute hma command"); } if (size_vector<3) { memory->grow(extlist, size_vector, "hma:extlist"); From 622cfd571818edc57f1b91443ed38c49f2c24e73 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 14 Jun 2019 14:12:09 -0400 Subject: [PATCH 023/138] Add single2nd_enable flag for Pair --- src/USER-HMA/compute_hma.cpp | 7 +++++++ src/pair.cpp | 1 + src/pair.h | 1 + src/pair_lj_smooth_linear.cpp | 4 +++- 4 files changed, 12 insertions(+), 1 deletion(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index 9f6a976332..bedcda769d 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -169,6 +169,13 @@ ComputeHMA::~ComputeHMA() /* ---------------------------------------------------------------------- */ void ComputeHMA::init() { + if (computeCv>-1) { + if (force->pair == NULL) + error->all(FLERR,"No pair style is defined for compute hma cv"); + if (force->pair->single_enable == 0) + error->all(FLERR,"Pair style does not support compute hma cv"); + } + int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->pair = 0; neighbor->requests[irequest]->compute = 1; diff --git a/src/pair.cpp b/src/pair.cpp index 15efa62c59..448df7f511 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -60,6 +60,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) comm_forward = comm_reverse = comm_reverse_off = 0; single_enable = 1; + single2nd_enable = 0; restartinfo = 1; respa_enable = 0; one_coeff = 0; diff --git a/src/pair.h b/src/pair.h index ae5bebf23a..d831e3010e 100644 --- a/src/pair.h +++ b/src/pair.h @@ -46,6 +46,7 @@ class Pair : protected Pointers { int comm_reverse_off; // size of reverse comm even if newton off int single_enable; // 1 if single() routine exists + int single2nd_enable; // 1 if single2nd() routine exists int restartinfo; // 1 if pair style writes restart info int respa_enable; // 1 if inner/middle/outer rRESPA routines int one_coeff; // 1 if allows only one coeff * * call diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 57f72dc28e..0aa19570f2 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -30,7 +30,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {} +PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) { + single2nd_enable = 1; +} /* ---------------------------------------------------------------------- */ From 52a3d825ef32729f101d2fe09703b519e3c06b0a Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 19 Jun 2019 13:35:35 -0400 Subject: [PATCH 024/138] Explain more about advantages of HMA, restrictions, point to examples/hma --- doc/src/compute_hma.txt | 22 ++++++++++++++++++++-- 1 file changed, 20 insertions(+), 2 deletions(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index c203c281ed..58934be054 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -37,8 +37,24 @@ energy, pressure or heat capacity), using the harmonically-mapped averaging (HMA) method. This command yields much higher precision than the equivalent compute commands ("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.) -commands during a canonical simulation of an atomic crystal. +commands during a canonical simulation of an atomic crystal. Specifically, +near melting HMA can yield averages of a given precision an order of magnitude +faster than conventional methods, and this only improves as the temperatures is +lowered. This is particularly important for evaluating the free energy by +thermodynamic integration, where the low-temperature contributions are the +greatest source of statistical uncertainty. Moreover, HMA has other +advantages, including smaller potential-truncation effects, finite-size +effects, smaller timestep inaccuracy, faster equilibration and shorter +decorrelation time. +HMA should not be used if atoms are expected to diffuse. It is also +restricted to simulations in the NVT ensemble. + +Computation of the heat capacity with this compute is presently restricted to +the "lj_smooth_linear"_lj_smooth_linear.html pair style. Use with other pair +styles requires an additional method (single2nd) to be implemented in the +corresponding Pair class. Computation of the energy and pressure does not +have this restriction. In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination @@ -119,7 +135,9 @@ NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Dif NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command. -:line +An example input script that uses this compute is included in +examples/USER/hma/ along with corresponding LAMMPS output showing that the HMA +properties fluctuate less than the corresponding conventional properties. [Output info:] From 04cfaae54f99e7a6dc4e1cd4e10408a54f551a64 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 19 Jun 2019 13:37:41 -0400 Subject: [PATCH 025/138] Fold HMA README into source code in preparation for move to MISC --- src/USER-HMA/README | 30 ------------------------------ src/USER-HMA/compute_hma.cpp | 32 ++++++++++++++++++++++++++++++++ 2 files changed, 32 insertions(+), 30 deletions(-) delete mode 100644 src/USER-HMA/README diff --git a/src/USER-HMA/README b/src/USER-HMA/README deleted file mode 100644 index b27999341b..0000000000 --- a/src/USER-HMA/README +++ /dev/null @@ -1,30 +0,0 @@ -The HMA package implements the compute hma command for LAMMPS, which implements -harmonically-mapped averaging for crystalline solids. The current -implementation handles atomic crystals. - -Computing the heat capacity relies on being able to compute the second -derivative of the energy with respect to atom positions. This capability is -provided by the single2 method in Pair, but is currently only implemented for -the shifted-force LJ potential (lj/smooth/linear). Pair::single2 takes a single -pair and (like Pair::single) returns the energy and sets the force as an out -parameter, but also sets the elements of 6-element double array out parameter, -which are the unique components of the atomic Hessian tensor for the pair. A -helper method exists (Pair::pairTensor), which will compute the tensor from -linear derivatives and the vector between the positions. HMA Heat capacity can -be computed for other models by implementing single2 in those Pair classes. - -More information about HMA is available in these publications: - -A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy -equation of state and coexistence properties for classical Lennard-Jones -crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018) -https://dx.doi.org/10.1063/1.5053714 - -S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for -Computing the Free Energy of Classical Crystals by Molecular Simulation: A -Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017) -https://dx.doi.org/10.1021/acs.jctc.6b01082 - -S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal -properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015) -https://dx.doi.org/10.1103/PhysRevE.92.043303 diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index bedcda769d..15cadbdd45 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -11,6 +11,38 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- +This compute implements harmonically-mapped averaging for crystalline solids. +The current implementation handles atomic crystals. + +Computing the heat capacity relies on being able to compute the second +derivative of the energy with respect to atom positions. This capability is +provided by the single2 method in Pair, but is currently only implemented for +the shifted-force LJ potential (lj/smooth/linear). Pair::single2 takes a single +pair and (like Pair::single) returns the energy and sets the force as an out +parameter, but also sets the elements of 6-element double array out parameter, +which are the unique components of the atomic Hessian tensor for the pair. A +helper method exists (Pair::pairTensor), which will compute the tensor from +linear derivatives and the vector between the positions. HMA Heat capacity can +be computed for other models by implementing single2 in those Pair classes. + +More information about HMA is available in these publications: + +A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy +equation of state and coexistence properties for classical Lennard-Jones +crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018) +https://dx.doi.org/10.1063/1.5053714 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for +Computing the Free Energy of Classical Crystals by Molecular Simulation: A +Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017) +https://dx.doi.org/10.1021/acs.jctc.6b01082 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal +properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015) +https://dx.doi.org/10.1103/PhysRevE.92.043303 +------------------------------------------------------------------------- */ + #include #include #include From 395a9d3739eef12917d172525de3414b6178ee5c Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 19 Jun 2019 16:12:15 -0400 Subject: [PATCH 026/138] Fold hma compute into USER-MISC --- cmake/CMakeLists.txt | 4 ++-- doc/src/Packages_details.txt | 20 ------------------- doc/src/Packages_user.txt | 1 - examples/USER/{ => misc}/hma/README | 0 examples/USER/{ => misc}/hma/hma.in | 0 .../USER/{ => misc}/hma/log.6Nov18.hma.g++.1 | 0 .../USER/{ => misc}/hma/log.6Nov18.hma.g++.4 | 0 src/{USER-HMA => USER-MISC}/compute_hma.cpp | 0 src/{USER-HMA => USER-MISC}/compute_hma.h | 0 9 files changed, 2 insertions(+), 23 deletions(-) rename examples/USER/{ => misc}/hma/README (100%) rename examples/USER/{ => misc}/hma/hma.in (100%) rename examples/USER/{ => misc}/hma/log.6Nov18.hma.g++.1 (100%) rename examples/USER/{ => misc}/hma/log.6Nov18.hma.g++.4 (100%) rename src/{USER-HMA => USER-MISC}/compute_hma.cpp (100%) rename src/{USER-HMA => USER-MISC}/compute_hma.h (100%) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index c2356002b2..911b6f0f15 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -177,8 +177,8 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS - USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-HMA - USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB + USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 12f63e2e3b..1528adc420 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -76,7 +76,6 @@ as contained in the file name. "USER-EFF"_#PKG-USER-EFF, "USER-FEP"_#PKG-USER-FEP, "USER-H5MD"_#PKG-USER-H5MD, -"USER-HMA"_#PKG-USER-HMA, "USER-INTEL"_#PKG-USER-INTEL, "USER-LB"_#PKG-USER-LB, "USER-MANIFOLD"_#PKG-USER-MANIFOLD, @@ -1375,25 +1374,6 @@ lib/h5md/README :line -USER-HMA package :link(PKG-USER-HMA),h4 - -[Contents:] - -Harmonically mapped averaging for efficient calculation of properties of -crystalline solids. The compute hma can specify use of HMA for calculation of -potential energy, pressure and heat capacity. - -[Author:] Apoorva Purohit, Andrew Schultz and David Kofke (University at -Buffalo, NY, USA) - -[Supporting info:] - -examples/USER/hma/README -src/USER-HMA/README -"compute hma"_compute_hma.html :ul - -:line - USER-INTEL package :link(PKG-USER-INTEL),h4 [Contents:] diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt index 3ce2a458b6..4210f617ef 100644 --- a/doc/src/Packages_user.txt +++ b/doc/src/Packages_user.txt @@ -51,7 +51,6 @@ Package, Description, Doc page, Example, Library "USER-EFF"_Packages_details.html#PKG-USER-EFF, electron force field,"pair_style eff/cut"_pair_eff.html, USER/eff, no "USER-FEP"_Packages_details.html#PKG-USER-FEP, free energy perturbation,"compute fep"_compute_fep.html, USER/fep, no "USER-H5MD"_Packages_details.html#PKG-USER-H5MD, dump output via HDF5,"dump h5md"_dump_h5md.html, n/a, ext -"USER-HMA"_Packages_details.html#PKG-USER-HMA, compute properties via HMA,"compute hma"_compute_hma.html, USER/hma, no "USER-INTEL"_Packages_details.html#PKG-USER-INTEL, optimized Intel CPU and KNL styles,"Speed intel"_Speed_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, no "USER-LB"_Packages_details.html#PKG-USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, no "USER-MANIFOLD"_Packages_details.html#PKG-USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, no diff --git a/examples/USER/hma/README b/examples/USER/misc/hma/README similarity index 100% rename from examples/USER/hma/README rename to examples/USER/misc/hma/README diff --git a/examples/USER/hma/hma.in b/examples/USER/misc/hma/hma.in similarity index 100% rename from examples/USER/hma/hma.in rename to examples/USER/misc/hma/hma.in diff --git a/examples/USER/hma/log.6Nov18.hma.g++.1 b/examples/USER/misc/hma/log.6Nov18.hma.g++.1 similarity index 100% rename from examples/USER/hma/log.6Nov18.hma.g++.1 rename to examples/USER/misc/hma/log.6Nov18.hma.g++.1 diff --git a/examples/USER/hma/log.6Nov18.hma.g++.4 b/examples/USER/misc/hma/log.6Nov18.hma.g++.4 similarity index 100% rename from examples/USER/hma/log.6Nov18.hma.g++.4 rename to examples/USER/misc/hma/log.6Nov18.hma.g++.4 diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp similarity index 100% rename from src/USER-HMA/compute_hma.cpp rename to src/USER-MISC/compute_hma.cpp diff --git a/src/USER-HMA/compute_hma.h b/src/USER-MISC/compute_hma.h similarity index 100% rename from src/USER-HMA/compute_hma.h rename to src/USER-MISC/compute_hma.h From fe5e952319a082deb831be24d27e425b8121aca8 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 19 Jun 2019 19:17:20 -0400 Subject: [PATCH 027/138] Fix docs issues --- doc/src/compute_hma.txt | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 58934be054..581e4afeb4 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -51,7 +51,7 @@ HMA should not be used if atoms are expected to diffuse. It is also restricted to simulations in the NVT ensemble. Computation of the heat capacity with this compute is presently restricted to -the "lj_smooth_linear"_lj_smooth_linear.html pair style. Use with other pair +the "pair_lj_smooth_linear"_pair_lj_smooth_linear.html pair style. Use with other pair styles requires an additional method (single2nd) to be implemented in the corresponding Pair class. Computation of the energy and pressure does not have this restriction. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 3166544b10..07a0e4eaf0 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -518,6 +518,7 @@ Dcut de dE De +decorrelation debye Debye Decius From 3cd1095dd83aa2b619000f04194e6f211ae2457a Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 1 Jul 2019 16:12:51 -0400 Subject: [PATCH 028/138] Add line for compute hma --- src/USER-MISC/README | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 219e19673d..18a3bfa629 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -30,6 +30,7 @@ compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018 +compute hma, Andrew Schultz & David Kofke (UB), ajs42 at buffalo.edu & kofke at buffalo.edu, 1 Jul 2019 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018 compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 compute stress/mop/profile, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 From ef1b62a42219652cce3750dea3cab3697e8bae26 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 1 Jul 2019 20:44:03 -0400 Subject: [PATCH 029/138] rename single2nd => single_hessian --- src/USER-MISC/compute_hma.cpp | 2 +- src/pair.cpp | 2 +- src/pair.h | 4 ++-- src/pair_lj_smooth_linear.cpp | 4 ++-- src/pair_lj_smooth_linear.h | 2 +- 5 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp index 15cadbdd45..a14084b9ca 100644 --- a/src/USER-MISC/compute_hma.cpp +++ b/src/USER-MISC/compute_hma.cpp @@ -360,7 +360,7 @@ void ComputeHMA::compute_vector() if (rsq < cutsq[itype][jtype]) { double* jdr = deltaR[j]; double fforce, d2u[6]; - force->pair->single2nd(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); + force->pair->single_hessian(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); int m = 0; for (int k=0; k<3; k++) { double a = fac; diff --git a/src/pair.cpp b/src/pair.cpp index 61a75dd150..43fc9bc907 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -60,7 +60,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) comm_forward = comm_reverse = comm_reverse_off = 0; single_enable = 1; - single2nd_enable = 0; + single_hessian_enable = 0; restartinfo = 1; respa_enable = 0; one_coeff = 0; diff --git a/src/pair.h b/src/pair.h index 8d7362adba..d85b9af0c3 100644 --- a/src/pair.h +++ b/src/pair.h @@ -46,7 +46,7 @@ class Pair : protected Pointers { int comm_reverse_off; // size of reverse comm even if newton off int single_enable; // 1 if single() routine exists - int single2nd_enable; // 1 if single2nd() routine exists + int single_hessian_enable; // 1 if single_hessian() routine exists int restartinfo; // 1 if pair style writes restart info int respa_enable; // 1 if inner/middle/outer rRESPA routines int one_coeff; // 1 if allows only one coeff * * call @@ -151,7 +151,7 @@ class Pair : protected Pointers { void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]); - virtual double single2nd(int, int, int, int, + virtual double single_hessian(int, int, int, int, double, double[3], double, double, double& fforce, double d2u[6]) { fforce = 0.0; diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 0aa19570f2..3ebdda4143 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -31,7 +31,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) { - single2nd_enable = 1; + single_hessian_enable = 1; } /* ---------------------------------------------------------------------- */ @@ -349,7 +349,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, return factor_lj*philj; } -double PairLJSmoothLinear::single2nd(int /*i*/, int /*j*/, int itype, int jtype, double rsq, +double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double delr[3], double factor_coul, double factor_lj, double &fforce, double d2u[6]) { diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index a43cbc23e2..7e26a7011e 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -38,7 +38,7 @@ class PairLJSmoothLinear : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - double single2nd(int, int, int, int, double, double[3], double, double, double&, double[6]); + double single_hessian(int, int, int, int, double, double[3], double, double, double&, double[6]); protected: double cut_global; From 5ef389eaea33ce97355177f91a4478f08f987944 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 3 Jul 2019 14:45:45 -0400 Subject: [PATCH 030/138] Mention that a smoothly truncated potential works better Add a table of pair styles that implement single_hessian --- doc/src/compute_hma.txt | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 581e4afeb4..f62498754c 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -48,13 +48,18 @@ effects, smaller timestep inaccuracy, faster equilibration and shorter decorrelation time. HMA should not be used if atoms are expected to diffuse. It is also -restricted to simulations in the NVT ensemble. +restricted to simulations in the NVT ensemble. While this compute may be +used with any potential in LAMMPS, it may not provide efficiency improvements +for potentials that do not go to 0 smoothly at the truncation distance; +"pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should +work fine, while "pair_lj"_pair_lj.html will perform poorly unless +the cutoff is very large. Furthermore, computation of the heat capacity with +this compute is restricted to those that implement the single_hessian method +in Pair. This is the list of pair styles that currently implement +pair_hessian: -Computation of the heat capacity with this compute is presently restricted to -the "pair_lj_smooth_linear"_pair_lj_smooth_linear.html pair style. Use with other pair -styles requires an additional method (single2nd) to be implemented in the -corresponding Pair class. Computation of the energy and pressure does not -have this restriction. +"lj_smooth_linear"_pair_lj_smooth_linear.html :l +:ule In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination From 8e9037ac95780facae8a1bb176f1e768fbfd49db Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 3 Jul 2019 16:19:26 -0400 Subject: [PATCH 031/138] Add request to contact if interested in more pair styles --- doc/src/compute_hma.txt | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index f62498754c..35a92664df 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -55,8 +55,10 @@ for potentials that do not go to 0 smoothly at the truncation distance; work fine, while "pair_lj"_pair_lj.html will perform poorly unless the cutoff is very large. Furthermore, computation of the heat capacity with this compute is restricted to those that implement the single_hessian method -in Pair. This is the list of pair styles that currently implement -pair_hessian: +in Pair. Implementing single_hessian in additional pair styles is simple. +Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at +buffalo.edu) if your desired pair style does not have this method. This is +the list of pair styles that currently implement pair_hessian: "lj_smooth_linear"_pair_lj_smooth_linear.html :l :ule From b675edcf5cf658c22f5f5c6f97f906acb3229870 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 3 Jul 2019 16:28:37 -0400 Subject: [PATCH 032/138] More false positives --- doc/utils/sphinx-config/false_positives.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 07a0e4eaf0..2d74c5b464 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -44,6 +44,7 @@ Aidan aij airebo Aj +ajs ajaramil akohlmey Aktulga @@ -1324,6 +1325,7 @@ Kmax Knizhnik knl Kofke +kofke Kohlmeyer Kohn kokkos From 2fd327d05738ce6a87521f658256a81851947e88 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 9 Jul 2019 16:17:54 -0600 Subject: [PATCH 033/138] more robust version of atom exchange size --- src/BODY/body_nparticle.cpp | 1 + src/BODY/body_rounded_polygon.cpp | 1 + src/BODY/body_rounded_polyhedron.cpp | 1 + src/atom_vec.cpp | 2 ++ src/atom_vec.h | 2 ++ src/body.h | 2 ++ src/comm.cpp | 40 ++++++++++++++++++++++++++-- src/comm.h | 15 +++++++---- src/comm_brick.cpp | 30 +++++++++------------ src/comm_brick.h | 1 - src/comm_tiled.cpp | 30 +++++++++------------ src/comm_tiled.h | 1 - src/fix.cpp | 2 ++ src/fix.h | 2 ++ src/fix_neigh_history.cpp | 16 +++++------ src/fix_store.cpp | 1 + 16 files changed, 93 insertions(+), 54 deletions(-) diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp index 10529ad3af..1a85531a31 100644 --- a/src/BODY/body_nparticle.cpp +++ b/src/BODY/body_nparticle.cpp @@ -44,6 +44,7 @@ BodyNparticle::BodyNparticle(LAMMPS *lmp, int narg, char **arg) : icp = new MyPoolChunk(1,1); dcp = new MyPoolChunk(3*nmin,3*nmax); + maxexchange = 1 + 3*nmax; // icp max + dcp max memory->create(imflag,nmax,"body/nparticle:imflag"); memory->create(imdata,nmax,4,"body/nparticle:imdata"); diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp index d352c789d7..f4d9cede18 100644 --- a/src/BODY/body_rounded_polygon.cpp +++ b/src/BODY/body_rounded_polygon.cpp @@ -61,6 +61,7 @@ BodyRoundedPolygon::BodyRoundedPolygon(LAMMPS *lmp, int narg, char **arg) : icp = new MyPoolChunk(1,1); dcp = new MyPoolChunk(3*nmin+2*nmin+1+1,3*nmax+2*nmax+1+1); + maxexchange = 1 + 3*nmax+2*nmax+1+1; // icp max + dcp max memory->create(imflag,nmax,"body/rounded/polygon:imflag"); memory->create(imdata,nmax,7,"body/nparticle:imdata"); diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp index 99a380a932..6d5824ecc5 100644 --- a/src/BODY/body_rounded_polyhedron.cpp +++ b/src/BODY/body_rounded_polyhedron.cpp @@ -61,6 +61,7 @@ BodyRoundedPolyhedron::BodyRoundedPolyhedron(LAMMPS *lmp, int narg, char **arg) icp = new MyPoolChunk(1,3); dcp = new MyPoolChunk(3*nmin+2+1+1, 3*nmax+2*nmax+MAX_FACE_SIZE*nmax+1+1); + maxexchange = 3 + 3*nmax+2*nmax+MAX_FACE_SIZE*nmax+1+1; // icp max + dcp max memory->create(imflag,2*nmax,"body/rounded/polyhedron:imflag"); memory->create(imdata,2*nmax,7,"body/polyhedron:imdata"); diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index d4bea15d0b..93433c6bea 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -34,6 +34,8 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp) mass_type = dipole_type = 0; forceclearflag = 0; size_data_bonus = 0; + maxexchange = 0; + kokkosable = 0; nargcopy = 0; diff --git a/src/atom_vec.h b/src/atom_vec.h index 87fb35d9c7..e4e8014cd5 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -39,6 +39,8 @@ class AtomVec : protected Pointers { int size_data_vel; // number of values in Velocity line int size_data_bonus; // number of values in Bonus line int xcol_data; // column (1-N) where x is in Atom line + int maxexchange; // max size of exchanged atom + // only needs to be set if size > BUFEXTRA class Molecule **onemols; // list of molecules for style template int nset; // # of molecules in list diff --git a/src/body.h b/src/body.h index 59001620f8..7da08733c5 100644 --- a/src/body.h +++ b/src/body.h @@ -28,6 +28,8 @@ class Body : protected Pointers { char *style; int size_forward; // max extra values packed for comm int size_border; // max extra values packed for border comm + int maxexchange; // max size of exchanged atom + AtomVecBody *avec; // ptr to class that stores body bonus info Body(class LAMMPS *, int, char **); diff --git a/src/comm.cpp b/src/comm.cpp index 052de93793..0356f88be7 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -39,7 +39,7 @@ using namespace LAMMPS_NS; -#define BUFMIN 1000 // also in comm styles +#define BUFEXTRA 1024 enum{ONELEVEL,TWOLEVEL,NUMA,CUSTOM}; enum{CART,CARTREORDER,XYZ}; @@ -65,7 +65,10 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp) outfile = NULL; recv_from_partition = send_to_partition = -1; otherflag = 0; - maxexchange_atom = maxexchange_fix = 0; + + maxexchange = maxexchange_atom = maxexchange_fix = 0; + maxexchange_fix_dynamic = 0; + bufextra = BUFEXTRA; grid2proc = NULL; xsplit = ysplit = zsplit = NULL; @@ -225,6 +228,39 @@ void Comm::init() if (force->newton == 0) maxreverse = 0; if (force->pair) maxreverse = MAX(maxreverse,force->pair->comm_reverse_off); + + // maxexchange_atom = size of an exchanged atom, set by AtomVec + // only needs to be set if size > BUFEXTRA + // maxexchange_fix_dynamic = 1 if any fix sets its maxexchange dynamically + + maxexchange_atom = atom->avec->maxexchange; + + int nfix = modify->nfix; + Fix **fix = modify->fix; + + maxexchange_fix_dynamic = 0; + for (int i = 0; i < nfix; i++) + if (fix[i]->maxexchange_dynamic) maxexchange_fix_dynamic = 1; +} + +/* ---------------------------------------------------------------------- + set maxexchange based on AtomVec and fixes +------------------------------------------------------------------------- */ + +void Comm::init_exchange() +{ + int nfix = modify->nfix; + Fix **fix = modify->fix; + + int onefix; + maxexchange_fix = 0; + for (int i = 0; i < nfix; i++) { + onefix = fix[i]->maxexchange; + maxexchange_fix = MAX(maxexchange_fix,onefix); + } + + maxexchange = maxexchange_atom + maxexchange_fix; + bufextra = maxexchange + BUFEXTRA; } /* ---------------------------------------------------------------------- diff --git a/src/comm.h b/src/comm.h index 30360b1059..3367051e3c 100644 --- a/src/comm.h +++ b/src/comm.h @@ -38,9 +38,8 @@ class Comm : protected Pointers { // -1 if no recv or send int other_partition_style; // 0 = recv layout dims must be multiple of // my layout dims - int maxexchange_atom; // max contribution to exchange from AtomVec - int maxexchange_fix; // max contribution to exchange from Fixes - int nthreads; // OpenMP threads per MPI process + + int nthreads; // OpenMP threads per MPI process // public settings specific to layout = UNIFORM, NONUNIFORM @@ -130,8 +129,13 @@ class Comm : protected Pointers { int size_reverse; // # of datums in reverse comm int size_border; // # of datums in forward border comm - int maxforward,maxreverse; // max # of datums in forward/reverse comm - int maxexchange; // max # of datums/atom in exchange comm + int maxforward,maxreverse; // max # of datums in forward/reverse comm + int maxexchange; // max size of one exchanged atom + int maxexchange_atom; // contribution to maxexchange from AtomVec + int maxexchange_fix; // static contribution to maxexchange from Fixes + int maxexchange_fix_dynamic; // 1 if a fix has a dynamic contribution + int bufextra; // augment size of send buf for an exchange atom + int gridflag; // option for creating 3d grid int mapflag; // option for mapping procs to 3d grid @@ -147,6 +151,7 @@ class Comm : protected Pointers { int coregrid[3]; // 3d grid of cores within a node int user_coregrid[3]; // user request for cores in each dim + void init_exchange(); int rendezvous_irregular(int, char *, int, int, int *, int (*)(int, char *, int &, int *&, char *&, void *), int, char *&, int, void *, int); diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index 330551aaed..97114e5734 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -42,8 +42,7 @@ using namespace LAMMPS_NS; #define BUFFACTOR 1.5 -#define BUFMIN 1000 -#define BUFEXTRA 1000 +#define BUFMIN 1024 #define BIG 1.0e20 /* ---------------------------------------------------------------------- */ @@ -110,14 +109,6 @@ void CommBrick::init_buffers() multilo = multihi = NULL; cutghostmulti = NULL; - // bufextra = max size of one exchanged atom - // = allowed overflow of sendbuf in exchange() - // atomvec, fix reset these 2 maxexchange values if needed - // only necessary if their size > BUFEXTRA - - maxexchange = maxexchange_atom + maxexchange_fix; - bufextra = maxexchange + BUFEXTRA; - maxsend = BUFMIN; memory->create(buf_send,maxsend+bufextra,"comm:buf_send"); maxrecv = BUFMIN; @@ -141,6 +132,10 @@ void CommBrick::init() { Comm::init(); + int bufextra_old = bufextra; + init_exchange(); + if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0); + // memory for multi-style communication if (mode == Comm::MULTI && multilo == NULL) { @@ -603,15 +598,14 @@ void CommBrick::exchange() atom->nghost = 0; atom->avec->clear_bonus(); - // insure send buf is large enough for single atom - // bufextra = max size of one atom = allowed overflow of sendbuf - // fixes can change per-atom size requirement on-the-fly + // insure send buf has extra space for a single atom + // only need to reset if a fix can dynamically add to size of single atom - int bufextra_old = bufextra; - maxexchange = maxexchange_atom + maxexchange_fix; - bufextra = maxexchange + BUFEXTRA; - if (bufextra > bufextra_old) - grow_send(maxsend+bufextra,1); + if (maxexchange_fix_dynamic) { + int bufextra_old = bufextra; + init_exchange(); + if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0); + } // subbox bounds for orthogonal or triclinic diff --git a/src/comm_brick.h b/src/comm_brick.h index b3a3a7e094..05268da63e 100644 --- a/src/comm_brick.h +++ b/src/comm_brick.h @@ -74,7 +74,6 @@ class CommBrick : public Comm { double *buf_send; // send buffer for all comm double *buf_recv; // recv buffer for all comm int maxsend,maxrecv; // current size of send/recv buffer - int bufextra; // extra space beyond maxsend in send buffer int smax,rmax; // max size in atoms of single borders send/recv // NOTE: init_buffers is called from a constructor and must not be made virtual diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index d1d625445a..c9f1a63fbc 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -32,8 +32,7 @@ using namespace LAMMPS_NS; #define BUFFACTOR 1.5 #define BUFFACTOR 1.5 -#define BUFMIN 1000 -#define BUFEXTRA 1000 +#define BUFMIN 1024 #define EPSILON 1.0e-6 #define DELTA_PROCS 16 @@ -80,14 +79,6 @@ CommTiled::~CommTiled() void CommTiled::init_buffers() { - // bufextra = max size of one exchanged atom - // = allowed overflow of sendbuf in exchange() - // atomvec, fix reset these 2 maxexchange values if needed - // only necessary if their size > BUFEXTRA - - maxexchange = maxexchange_atom + maxexchange_fix; - bufextra = maxexchange + BUFEXTRA; - maxsend = BUFMIN; memory->create(buf_send,maxsend+bufextra,"comm:buf_send"); maxrecv = BUFMIN; @@ -108,6 +99,10 @@ void CommTiled::init() { Comm::init(); + int bufextra_old = bufextra; + init_exchange(); + if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0); + // temporary restrictions if (triclinic) @@ -644,15 +639,14 @@ void CommTiled::exchange() atom->nghost = 0; atom->avec->clear_bonus(); - // insure send buf is large enough for single atom - // bufextra = max size of one atom = allowed overflow of sendbuf - // fixes can change per-atom size requirement on-the-fly + // insure send buf has extra space for a single atom + // only need to reset if a fix can dynamically add to size of single atom - int bufextra_old = bufextra; - maxexchange = maxexchange_atom + maxexchange_fix; - bufextra = maxexchange + BUFEXTRA; - if (bufextra > bufextra_old) - memory->grow(buf_send,maxsend+bufextra,"comm:buf_send"); + if (maxexchange_fix_dynamic) { + int bufextra_old = bufextra; + init_exchange(); + if (bufextra > bufextra_old) grow_send(maxsend+bufextra,1); + } // domain properties used in exchange method and methods it calls // subbox bounds for orthogonal or triclinic diff --git a/src/comm_tiled.h b/src/comm_tiled.h index 13ecbc4b01..679be195aa 100644 --- a/src/comm_tiled.h +++ b/src/comm_tiled.h @@ -87,7 +87,6 @@ class CommTiled : public Comm { double *buf_send; // send buffer for all comm double *buf_recv; // recv buffer for all comm int maxsend,maxrecv; // current size of send/recv buffer - int bufextra; // extra space beyond maxsend in send buffer int smaxone,rmaxone; // max size in atoms of single borders send/recv int smaxall,rmaxall; // max size in atoms of any borders send/recv // for comm to all procs in one swap diff --git a/src/fix.cpp b/src/fix.cpp index 634bc2393d..2a94340842 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -78,6 +78,8 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) : enforce2d_flag = 0; respa_level_support = 0; respa_level = -1; + maxexchange = 0; + maxexchange_dynamic = 0; scalar_flag = vector_flag = array_flag = 0; peratom_flag = local_flag = 0; diff --git a/src/fix.h b/src/fix.h index 7eaff38bd3..f4bf7f9c01 100644 --- a/src/fix.h +++ b/src/fix.h @@ -56,6 +56,8 @@ class Fix : protected Pointers { int enforce2d_flag; // 1 if has enforce2d method int respa_level_support; // 1 if fix supports fix_modify respa int respa_level; // which respa level to apply fix (1-Nrespa) + int maxexchange; // max # of per-atom values for Comm::exchange() + int maxexchange_dynamic; // 1 if fix sets maxexchange dynamically int scalar_flag; // 0/1 if compute_scalar() function exists int vector_flag; // 0/1 if compute_vector() function exists diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index 207c409596..7405b6d81f 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -42,6 +42,7 @@ FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) : restart_peratom = 1; create_attribute = 1; + maxexchange_dynamic = 1; newton_pair = force->newton_pair; @@ -296,11 +297,11 @@ void FixNeighHistory::pre_exchange_onesided() } // set maxpartner = max # of partners of any owned atom - // bump up comm->maxexchange_fix if necessary + // maxexchange = max # of values for any Comm::exchange() atom maxpartner = 0; for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]); - comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1); + maxexchange = (dnum+1)*maxpartner + 1; // zero npartner values from previous nlocal_neigh to current nlocal @@ -424,11 +425,11 @@ void FixNeighHistory::pre_exchange_newton() comm->reverse_comm_fix_variable(this); // set maxpartner = max # of partners of any owned atom - // bump up comm->maxexchange_fix if necessary + // maxexchange = max # of values for any Comm::exchange() atom maxpartner = 0; for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]); - comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1); + maxexchange = (dnum+1)*maxpartner + 1; // zero npartner values from previous nlocal_neigh to current nlocal @@ -531,11 +532,11 @@ void FixNeighHistory::pre_exchange_no_newton() } // set maxpartner = max # of partners of any owned atom - // bump up comm->maxexchange_fix if necessary + // maxexchange = max # of values for any Comm::exchange() atom maxpartner = 0; for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]); - comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1); + maxexchange = (dnum+1)*maxpartner + 1; // zero npartner values from previous nlocal_neigh to current nlocal @@ -796,9 +797,6 @@ void FixNeighHistory::unpack_reverse_comm(int n, int *list, double *buf) int FixNeighHistory::pack_exchange(int i, double *buf) { - // NOTE: how do I know comm buf is big enough if extreme # of touching neighs - // Comm::BUFEXTRA may need to be increased - int m = 0; buf[m++] = npartner[i]; for (int n = 0; n < npartner[i]; n++) { diff --git a/src/fix_store.cpp b/src/fix_store.cpp index 9db65d0987..941132a837 100644 --- a/src/fix_store.cpp +++ b/src/fix_store.cpp @@ -106,6 +106,7 @@ vstore(NULL), astore(NULL), rbuf(NULL) for (int i = 0; i < nlocal; i++) for (int j = 0; j < nvalues; j++) astore[i][j] = 0.0; + maxexchange = nvalues; } } From 89af88bd10343585de91b695c0348252f109f04e Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 10 Jul 2019 08:41:27 -0600 Subject: [PATCH 034/138] more changes to robustify comm buf_send length --- src/atom_vec_hybrid.cpp | 3 ++ src/comm.h | 2 +- src/comm_brick.cpp | 27 ++++++++++------- src/comm_tiled.cpp | 23 +++++++++------ src/irregular.cpp | 64 ++++++++++++++++++++++++++++++++--------- src/irregular.h | 2 ++ 6 files changed, 87 insertions(+), 34 deletions(-) diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index a7816efbed..d0e8ed62ed 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -95,6 +95,7 @@ void AtomVecHybrid::process_args(int narg, char **arg) size_data_atom = 5; size_data_vel = 4; xcol_data = 3; + maxexchange = 0; for (int k = 0; k < nstyles; k++) { if ((styles[k]->molecular == 1 && molecular == 2) || @@ -120,6 +121,8 @@ void AtomVecHybrid::process_args(int narg, char **arg) size_border += styles[k]->size_border - 6; size_data_atom += styles[k]->size_data_atom - 5; size_data_vel += styles[k]->size_data_vel - 4; + + maxexchange += styles[k]->maxexchange; } size_velocity = 3; diff --git a/src/comm.h b/src/comm.h index 3367051e3c..967af0a014 100644 --- a/src/comm.h +++ b/src/comm.h @@ -134,7 +134,7 @@ class Comm : protected Pointers { int maxexchange_atom; // contribution to maxexchange from AtomVec int maxexchange_fix; // static contribution to maxexchange from Fixes int maxexchange_fix_dynamic; // 1 if a fix has a dynamic contribution - int bufextra; // augment size of send buf for an exchange atom + int bufextra; // augment send buf size for an exchange atom int gridflag; // option for creating 3d grid diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index 97114e5734..5c5fec47c0 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -109,9 +109,9 @@ void CommBrick::init_buffers() multilo = multihi = NULL; cutghostmulti = NULL; - maxsend = BUFMIN; - memory->create(buf_send,maxsend+bufextra,"comm:buf_send"); - maxrecv = BUFMIN; + buf_send = buf_recv = NULL; + maxsend = maxrecv = BUFMIN; + grow_send(maxsend,2); memory->create(buf_recv,maxrecv,"comm:buf_recv"); nswap = 0; @@ -134,7 +134,7 @@ void CommBrick::init() int bufextra_old = bufextra; init_exchange(); - if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0); + if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2); // memory for multi-style communication @@ -604,7 +604,7 @@ void CommBrick::exchange() if (maxexchange_fix_dynamic) { int bufextra_old = bufextra; init_exchange(); - if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0); + if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2); } // subbox bounds for orthogonal or triclinic @@ -1346,18 +1346,23 @@ int CommBrick::exchange_variable(int n, double *inbuf, double *&outbuf) /* ---------------------------------------------------------------------- realloc the size of the send buffer as needed with BUFFACTOR and bufextra - if flag = 1, realloc - if flag = 0, don't need to realloc with copy, just free/malloc + flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR + flag = 1, realloc with BUFFACTOR + flag = 2, free/malloc w/out BUFFACTOR ------------------------------------------------------------------------- */ void CommBrick::grow_send(int n, int flag) { - maxsend = static_cast (BUFFACTOR * n); - if (flag) - memory->grow(buf_send,maxsend+bufextra,"comm:buf_send"); - else { + if (flag == 0) { + maxsend = static_cast (BUFFACTOR * n); memory->destroy(buf_send); memory->create(buf_send,maxsend+bufextra,"comm:buf_send"); + } else if (flag == 1) { + maxsend = static_cast (BUFFACTOR * n); + memory->grow(buf_send,maxsend+bufextra,"comm:buf_send"); + } else { + memory->destroy(buf_send); + memory->grow(buf_send,maxsend+bufextra,"comm:buf_send"); } } diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index c9f1a63fbc..2e04aa2978 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -79,9 +79,9 @@ CommTiled::~CommTiled() void CommTiled::init_buffers() { - maxsend = BUFMIN; - memory->create(buf_send,maxsend+bufextra,"comm:buf_send"); - maxrecv = BUFMIN; + buf_send = buf_recv = NULL; + maxsend = maxrecv = BUFMIN; + grow_send(maxsend,2); memory->create(buf_recv,maxrecv,"comm:buf_recv"); maxoverlap = 0; @@ -1804,18 +1804,23 @@ int CommTiled::coord2proc(double *x, int &igx, int &igy, int &igz) /* ---------------------------------------------------------------------- realloc the size of the send buffer as needed with BUFFACTOR and bufextra - if flag = 1, realloc - if flag = 0, don't need to realloc with copy, just free/malloc + flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR + flag = 1, realloc with BUFFACTOR + flag = 2, free/malloc w/out BUFFACTOR ------------------------------------------------------------------------- */ void CommTiled::grow_send(int n, int flag) { - maxsend = static_cast (BUFFACTOR * n); - if (flag) - memory->grow(buf_send,maxsend+bufextra,"comm:buf_send"); - else { + if (flag == 0) { + maxsend = static_cast (BUFFACTOR * n); memory->destroy(buf_send); memory->create(buf_send,maxsend+bufextra,"comm:buf_send"); + } else if (flag == 1) { + maxsend = static_cast (BUFFACTOR * n); + memory->grow(buf_send,maxsend+bufextra,"comm:buf_send"); + } else { + memory->destroy(buf_send); + memory->grow(buf_send,maxsend+bufextra,"comm:buf_send"); } } diff --git a/src/irregular.cpp b/src/irregular.cpp index 1865f9cbf6..9851770612 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -19,6 +19,8 @@ #include "atom_vec.h" #include "domain.h" #include "comm.h" +#include "modify.h" +#include "fix.h" #include "memory.h" using namespace LAMMPS_NS; @@ -35,8 +37,8 @@ static int compare_standalone(const int, const int, void *); #endif #define BUFFACTOR 1.5 -#define BUFMIN 1000 -#define BUFEXTRA 1000 +#define BUFMIN 1024 +#define BUFEXTRA 1024 /* ---------------------------------------------------------------------- */ @@ -69,9 +71,10 @@ Irregular::Irregular(LAMMPS *lmp) : Pointers(lmp) // initialize buffers for migrate atoms, not used for datum comm // these can persist for multiple irregular operations - maxsend = BUFMIN; - memory->create(buf_send,maxsend+BUFEXTRA,"comm:buf_send"); - maxrecv = BUFMIN; + buf_send = buf_recv = NULL; + maxsend = maxrecv = BUFMIN; + bufextra = BUFEXTRA; + grow_send(maxsend,2); memory->create(buf_recv,maxrecv,"comm:buf_recv"); } @@ -103,6 +106,13 @@ Irregular::~Irregular() void Irregular::migrate_atoms(int sortflag, int preassign, int *procassign) { + // check if buf_send needs to be extended due to atom style or per-atom fixes + // same as in Comm::exchange() + + int bufextra_old = bufextra; + init_exchange(); + if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2); + // clear global->local map since atoms move to new procs // clear old ghosts so map_set() at end will operate only on local atoms // exchange() doesn't need to clear ghosts b/c borders() @@ -983,24 +993,52 @@ void Irregular::destroy_data() } /* ---------------------------------------------------------------------- - realloc the size of the send buffer as needed with BUFFACTOR & BUFEXTRA - if flag = 1, realloc - if flag = 0, don't need to realloc with copy, just free/malloc + set bufextra based on AtomVec and fixes + similar to Comm::init_exchange() +------------------------------------------------------------------------- */ + +void Irregular::init_exchange() +{ + int nfix = modify->nfix; + Fix **fix = modify->fix; + + int onefix; + int maxexchange_fix = 0; + for (int i = 0; i < nfix; i++) { + onefix = fix[i]->maxexchange; + maxexchange_fix = MAX(maxexchange_fix,onefix); + } + + int maxexchange = atom->avec->maxexchange + maxexchange_fix; + bufextra = maxexchange + BUFEXTRA; +} + +/* ---------------------------------------------------------------------- + realloc the size of the send buffer as needed with BUFFACTOR and bufextra + flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR + flag = 1, realloc with BUFFACTOR + flag = 2, free/malloc w/out BUFFACTOR + same as Comm::grow_send() ------------------------------------------------------------------------- */ void Irregular::grow_send(int n, int flag) { - maxsend = static_cast (BUFFACTOR * n); - if (flag) - memory->grow(buf_send,maxsend+BUFEXTRA,"comm:buf_send"); - else { + if (flag == 0) { + maxsend = static_cast (BUFFACTOR * n); memory->destroy(buf_send); - memory->create(buf_send,maxsend+BUFEXTRA,"comm:buf_send"); + memory->create(buf_send,maxsend+bufextra,"comm:buf_send"); + } else if (flag == 1) { + maxsend = static_cast (BUFFACTOR * n); + memory->grow(buf_send,maxsend+bufextra,"comm:buf_send"); + } else { + memory->destroy(buf_send); + memory->grow(buf_send,maxsend+bufextra,"comm:buf_send"); } } /* ---------------------------------------------------------------------- free/malloc the size of the recv buffer as needed with BUFFACTOR + same as Comm::grow_recv() ------------------------------------------------------------------------- */ void Irregular::grow_recv(int n) diff --git a/src/irregular.h b/src/irregular.h index d56bcb253d..01fe40c46b 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -43,6 +43,7 @@ class Irregular : protected Pointers { int triclinic; int map_style; + int bufextra; // augment send buf size for a migrating atom int maxsend,maxrecv; // size of buf send/recv in # of doubles double *buf_send,*buf_recv; // bufs used in migrate_atoms int maxdbuf; // size of double buf in bytes @@ -91,6 +92,7 @@ class Irregular : protected Pointers { int binary(double, int, double *); + void init_exchange(); // reset bufxtra void grow_send(int,int); // reallocate send buffer void grow_recv(int); // free/allocate recv buffer }; From 941607595aff199660cc3e5a1fc682e29a213a5c Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 10 Jul 2019 08:48:33 -0600 Subject: [PATCH 035/138] one more change --- src/comm_tiled.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index 2e04aa2978..652bb7add9 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -101,7 +101,7 @@ void CommTiled::init() int bufextra_old = bufextra; init_exchange(); - if (bufextra > bufextra_old) grow_send(maxsend+bufextra,0); + if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2); // temporary restrictions @@ -645,7 +645,7 @@ void CommTiled::exchange() if (maxexchange_fix_dynamic) { int bufextra_old = bufextra; init_exchange(); - if (bufextra > bufextra_old) grow_send(maxsend+bufextra,1); + if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2); } // domain properties used in exchange method and methods it calls From 226e68a784ca00aaa69db53ef91a4a847a877216 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 12 Jul 2019 22:42:23 -0400 Subject: [PATCH 036/138] Rename Pair::pairTensor() => Pair::hessian_twobody() --- src/pair.cpp | 2 +- src/pair.h | 2 +- src/pair_lj_smooth_linear.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index 43fc9bc907..ea2ad9509e 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -1746,7 +1746,7 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits, /* ---------------------------------------------------------------------- */ -void Pair::pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]) { +void Pair::hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]) { int m = 0; for (int k=0; k<3; k++) { phiTensor[m] = fforce; diff --git a/src/pair.h b/src/pair.h index d85b9af0c3..38772d2f5d 100644 --- a/src/pair.h +++ b/src/pair.h @@ -149,7 +149,7 @@ class Pair : protected Pointers { return 0.0; } - void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]); + void hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]); virtual double single_hessian(int, int, int, int, double, double[3], double, double, diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 3ebdda4143..8d77436780 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -368,6 +368,6 @@ double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int j + (r-cut[itype][jtype])*dljcut[itype][jtype]; double d2r = factor_lj * r6inv * (13.0*lj1[itype][jtype]*r6inv - 7.0*lj2[itype][jtype])/rsq; - pairTensor(fforce, -(fforce + d2r) / rsq, delr, d2u); + hessian_twobody(fforce, -(fforce + d2r) / rsq, delr, d2u); return factor_lj*philj; } From 2a04e41287dd9b86e5fcce026da8bef296933481 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 12 Jul 2019 22:43:05 -0400 Subject: [PATCH 037/138] Add pointers between doc pages for compute hma and dynamical matrix --- doc/src/compute_hma.txt | 6 +++++- doc/src/dynamical_matrix.txt | 3 +++ 2 files changed, 8 insertions(+), 1 deletion(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 35a92664df..863ee86159 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -159,7 +159,7 @@ scalar value will be in energy "units"_units.html. [Restrictions:] -This compute is distributed as the USER-HMA package. It is only +This compute is part of the USER-MISC package. It is only enabled if LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. @@ -169,6 +169,10 @@ Usage restricted to canonical (NVT) ensemble simulation only. "compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html +"dynamical matrix"_dynamical_matrix.html provides a finite difference +formulation of the hessian provided by Pair's single_hessian, which is used by +this compute. + [Default:] none :line diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt index a7dc4e442e..6291bdec52 100644 --- a/doc/src/dynamical_matrix.txt +++ b/doc/src/dynamical_matrix.txt @@ -47,6 +47,9 @@ package"_Build_package.html doc page for more info. "fix phonon"_fix_phonon.html +"compute hma"_compute_hma.html uses an analytic formulation of the hessian +provided by Pair's single_hessian. + [Default:] The default settings are file = "dynmat.dyn", binary = no From 24d9c537c0d589cfd1b46f9ccf65d765d93ff953 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Jul 2019 16:01:46 -0400 Subject: [PATCH 038/138] only search for LAPACK when building in static mode and when it is not needed for something else --- cmake/CMakeLists.txt | 3 +-- cmake/Modules/Packages/USER-PLUMED.cmake | 6 ++++++ 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0f99cc6274..2fa3170415 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -219,8 +219,7 @@ if(BUILD_OMP) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() - -if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE) +if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) find_package(LAPACK) find_package(BLAS) if(NOT LAPACK_FOUND OR NOT BLAS_FOUND) diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index 500558fc72..f71d59901d 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -6,6 +6,12 @@ if(PKG_USER-PLUMED) validate_option(PLUMED_MODE PLUMED_MODE_VALUES) string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) + if((PLUMED_MODE STREQUAL "STATIC") AND NOT LAPACK_LIBRARIES) + find_package(LAPACK REQUIRED) + find_package(BLAS REQUIRED) + list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) + endif() + find_package(PkgConfig QUIET) set(DOWNLOAD_PLUMED_DEFAULT ON) if(PKG_CONFIG_FOUND) From 6ee38d4887719368f6b89265b4656ce7a0ab4558 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Jul 2019 16:02:36 -0400 Subject: [PATCH 039/138] use ${CMAKE_SHARED_LIBRARY_SUFFIX) for better portability --- cmake/Modules/Packages/USER-PLUMED.cmake | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index f71d59901d..35533f01ef 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -61,9 +61,9 @@ if(PKG_USER-PLUMED) add_definitions(-D__PLUMED_WRAPPER_CXX=1) list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS}) elseif(PLUMED_MODE STREQUAL "SHARED") - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS}) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} ${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_DL_LIBS}) elseif(PLUMED_MODE STREQUAL "RUNTIME") - add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so) + add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS}) endif() set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include") @@ -76,7 +76,7 @@ if(PKG_USER-PLUMED) elseif(PLUMED_MODE STREQUAL "SHARED") include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) elseif(PLUMED_MODE STREQUAL "RUNTIME") - add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so) + add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}) include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) endif() list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD}) From d59737299cde717e88731c6324206a47b371679d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Jul 2019 16:02:49 -0400 Subject: [PATCH 040/138] whitespace cleanup --- lib/plumed/README | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/lib/plumed/README b/lib/plumed/README index fb8ef29ff3..0d5f52f6b2 100644 --- a/lib/plumed/README +++ b/lib/plumed/README @@ -1,7 +1,7 @@ This directory contains links to the PLUMED library which is required to use the PLUMED package and its fix plumed command in a -LAMMPS input script. PLUMED should only be downloaded into this directory if -you wish to statically link the library. If you wish to link PLUMED as +LAMMPS input script. PLUMED should only be downloaded into this directory if +you wish to statically link the library. If you wish to link PLUMED as a dynamic library (as we recommend) then you can compile and build PLUMED separately to LAMMPS. To use PLUMED in conjuction with LAMMPS you then simply need to ensure that the PLUMED library is in your path at runtime. @@ -18,15 +18,15 @@ below. Instructions: -1. Download PLUMED either as a tarball from +1. Download PLUMED either as a tarball from http://www.plumed.org/get-it - or clone it using git clone https://github.com/plumed/plumed2.git. + or clone it using git clone https://github.com/plumed/plumed2.git. If you download the tarball unpack it in unpack it in this /lib/plumed directory. Similarly if you clone it clone it to the /lib/plumed directory. -2. Compile PLUMED from within its home directory. In the +2. Compile PLUMED from within its home directory. In the simplest cases this be done by issuing the commands % ./configure % make @@ -34,14 +34,14 @@ Instructions: http://plumed.github.io/doc-master/user-doc/html/_installation.html 3. There is no need to install PLUMED if you only wish - to use it from LAMMPS. You should thus only run + to use it from LAMMPS. You should thus only run make install if you want to use PLUMED as a stand-alone - code or from some other code. To install it you can + code or from some other code. To install it you can run the following commands: a) install under the default /usr/local % sudo make install b) install under a user-writeable location by first - changing the PREFIX variable when running the + changing the PREFIX variable when running the configure command file, then % make install From 3c53efb1ca132c1cf9671ccb0877bf762d6a61f4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Jul 2019 16:03:11 -0400 Subject: [PATCH 041/138] don't set MPI communicator when compiling in serial with MPI stubs --- src/USER-PLUMED/fix_plumed.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 8bd0ecca05..c75a48f9b4 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -107,7 +107,11 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : // whereas if partitions are not defined then world is equal to // MPI_COMM_WORLD. +#if !defined(MPI_STUBS) + // plumed does not know about LAMMPS using the MPI STUBS library and will + // fail if this is called under these circumstances p->cmd("setMPIComm",&world); +#endif // Set up units // LAMMPS units wrt kj/mol - nm - ps From eaf2b59b1b4b586f279d4a958293a343e1cea906 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Jul 2019 16:53:03 -0400 Subject: [PATCH 042/138] adapt fix neigh/history/omp to changes for dynamic exchange buffer size --- src/USER-OMP/fix_neigh_history_omp.cpp | 11 ++++++++--- src/fix.h | 2 +- 2 files changed, 9 insertions(+), 4 deletions(-) diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp index efa7f5a3f1..c44d122981 100644 --- a/src/USER-OMP/fix_neigh_history_omp.cpp +++ b/src/USER-OMP/fix_neigh_history_omp.cpp @@ -175,6 +175,8 @@ void FixNeighHistoryOMP::pre_exchange_onesided() } // set maxpartner = max # of partners of any owned atom + // maxexchange = max # of values for any Comm::exchange() atom + maxpartner = m = 0; for (i = lfrom; i < lto; i++) m = MAX(m,npartner[i]); @@ -184,7 +186,7 @@ void FixNeighHistoryOMP::pre_exchange_onesided() #endif { maxpartner = MAX(m,maxpartner); - comm->maxexchange_fix =MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1); + maxexchange = (dnum+1)*maxpartner+1; } } @@ -347,6 +349,7 @@ void FixNeighHistoryOMP::pre_exchange_newton() } // set maxpartner = max # of partners of any owned atom + // maxexchange = max # of values for any Comm::exchange() atom m = 0; for (i = lfrom; i < lto; i++) m = MAX(m,npartner[i]); @@ -356,7 +359,7 @@ void FixNeighHistoryOMP::pre_exchange_newton() #endif { maxpartner = MAX(m,maxpartner); - comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1); + maxexchange = (dnum+1)*maxpartner+1; } } @@ -485,6 +488,8 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() } // set maxpartner = max # of partners of any owned atom + // maxexchange = max # of values for any Comm::exchange() atom + m = 0; for (i = lfrom; i < lto; i++) m = MAX(m,npartner[i]); @@ -494,7 +499,7 @@ void FixNeighHistoryOMP::pre_exchange_no_newton() #endif { maxpartner = MAX(m,maxpartner); - comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1); + maxexchange = (dnum+1)*maxpartner+1; } } } diff --git a/src/fix.h b/src/fix.h index f4bf7f9c01..be99fe7cff 100644 --- a/src/fix.h +++ b/src/fix.h @@ -57,7 +57,7 @@ class Fix : protected Pointers { int respa_level_support; // 1 if fix supports fix_modify respa int respa_level; // which respa level to apply fix (1-Nrespa) int maxexchange; // max # of per-atom values for Comm::exchange() - int maxexchange_dynamic; // 1 if fix sets maxexchange dynamically + int maxexchange_dynamic; // 1 if fix sets maxexchange dynamically int scalar_flag; // 0/1 if compute_scalar() function exists int vector_flag; // 0/1 if compute_vector() function exists From a5a1e27fb1d0692dcb7bf8b4a5bc25810a943719 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 26 Jul 2019 15:42:34 -0400 Subject: [PATCH 043/138] refactor commands in the STUBS folder for 'make serial' and 'make clean-serial' make so that for the "serial" make target we not only automatically build the STUBS library, if it is missing, but also update its compilation when there are changes and remove it on the "clean-serial" target. --- src/Makefile | 7 +++++-- src/STUBS/Makefile | 4 ++-- 2 files changed, 7 insertions(+), 4 deletions(-) diff --git a/src/Makefile b/src/Makefile index d611adc404..5db09db65a 100644 --- a/src/Makefile +++ b/src/Makefile @@ -198,8 +198,8 @@ gitversion: # shlib = shared lib in Obj_shared_machine .DEFAULT: - @if [ $@ = "serial" -a ! -f STUBS/libmpi_stubs.a ]; \ - then $(MAKE) mpi-stubs; fi + @if [ $@ = "serial" ]; \ + then cd STUBS; $(MAKE); cd ..; fi @test -f MAKE/Makefile.$@ -o -f MAKE/OPTIONS/Makefile.$@ -o \ -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@ @if [ ! -d $(objdir) ]; then mkdir $(objdir); fi @@ -256,7 +256,10 @@ clean: clean-all: rm -rf Obj_* + clean-%: + @if [ $@ = "clean-serial" ]; \ + then cd STUBS; $(MAKE) clean; cd ..; fi rm -rf Obj_$(@:clean-%=%) Obj_shared_$(@:clean-%=%) # Create Makefile.list diff --git a/src/STUBS/Makefile b/src/STUBS/Makefile index 3649ddb383..3c3c3b46d9 100644 --- a/src/STUBS/Makefile +++ b/src/STUBS/Makefile @@ -28,7 +28,7 @@ ARCHFLAG = rs # Targets -lib: $(OBJ) +$(EXE): $(OBJ) $(ARCHIVE) $(ARCHFLAG) $(EXE) $(OBJ) clean: @@ -41,4 +41,4 @@ clean: # Individual dependencies -$(OBJ): $(INC) +$(OBJ): $(INC) ../version.h From a0e005f93c290ae12076546a2739bafee34d9e20 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 26 Jul 2019 15:43:01 -0400 Subject: [PATCH 044/138] include LAMMPS version in STUBS library version string. --- src/STUBS/mpi.c | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.c index cd92750b9a..f56d3616c8 100644 --- a/src/STUBS/mpi.c +++ b/src/STUBS/mpi.c @@ -20,6 +20,7 @@ #include #include #include +#include "../version.h" /* data structure for double/int */ @@ -80,7 +81,7 @@ int MPI_Finalized(int *flag) int MPI_Get_library_version(char *version, int *resultlen) { - const char string[] = "LAMMPS MPI STUBS"; + const char string[] = "LAMMPS MPI STUBS for LAMMPS version " LAMMPS_VERSION; int len; if (!version || !resultlen) return MPI_ERR_ARG; From 94126e5424a2516b1b6e448c8c9c4195fc38e629 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 26 Jul 2019 15:44:10 -0400 Subject: [PATCH 045/138] use MPI_Get_library_version() API to provide a more detailed version info, not just the MPI standard level very chatty output (e.g. from MPICH) is truncated to the next line after 80 characters. --- src/info.cpp | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index 25b9879408..6241877c82 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -353,11 +353,19 @@ void Info::command(int narg, char **arg) } if (flags & COMM) { - int major,minor; + int major,minor,len; + char version[MPI_MAX_LIBRARY_VERSION_STRING]; + MPI_Get_version(&major,&minor); + MPI_Get_library_version(version,&len); + if (len > 80) { + char *ptr = strchr(version+80,'\n'); + if (ptr) *ptr = '\0'; + } fprintf(out,"\nCommunication information:\n"); fprintf(out,"MPI library level: MPI v%d.%d\n",major,minor); + fprintf(out,"MPI version: %s\n",version); fprintf(out,"Comm style = %s, Comm layout = %s\n", commstyles[comm->style], commlayout[comm->layout]); fprintf(out,"Communicate velocities for ghost atoms = %s\n", From 2fba3d027a6a41866890acfe2b1975aac822d2bc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Jul 2019 14:44:47 -0400 Subject: [PATCH 046/138] fix small formatting issue --- doc/src/compute_hexorder_atom.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_hexorder_atom.txt b/doc/src/compute_hexorder_atom.txt index 082a3cad7a..3c58c3f4dd 100644 --- a/doc/src/compute_hexorder_atom.txt +++ b/doc/src/compute_hexorder_atom.txt @@ -65,7 +65,7 @@ In an isotropic liquid, local neighborhoods may still exhibit weak hexagonal symmetry, but because the orientational correlation decays quickly with distance, the value of phi will be different for different atoms, and so when {q}6 is averaged over all the atoms -in the system, \|<{q}6>\| << 1. +in the system, |<{q}6>| << 1. The value of {qn} is set to zero for atoms not in the specified compute group, as well as for atoms that have less than From 180c90acfbf412e7e2156f533d08441055daa129 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 29 Jul 2019 20:21:31 -0400 Subject: [PATCH 047/138] use utils::strmatch() to more safely detect gravity fix --- src/GRANULAR/fix_pour.cpp | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 3ffca8db9d..4972d8f3f4 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -32,6 +32,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -180,11 +181,9 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : // assume grav = -magnitude at this point, enforce in init() int ifix; - for (ifix = 0; ifix < modify->nfix; ifix++) { - if (strcmp(modify->fix[ifix]->style,"gravity") == 0) break; - if (strcmp(modify->fix[ifix]->style,"gravity/omp") == 0) break; - if (strstr(modify->fix[ifix]->style,"gravity/kk") != NULL) break; - } + for (ifix = 0; ifix < modify->nfix; ifix++) + if (utils:strmatch(modify->fix[ifix]->style,"^gravity")) break; + if (ifix == modify->nfix) error->all(FLERR,"No fix gravity defined for fix pour"); grav = - ((FixGravity *) modify->fix[ifix])->magnitude * force->ftm2v; From 5cb02781c24d48071d4c45d9b637c41e5abb5842 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 29 Jul 2019 20:35:24 -0400 Subject: [PATCH 048/138] simplify checking for per chunk compute --- src/compute_chunk_spread_atom.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp index 3d0cea1add..4beeb2b010 100644 --- a/src/compute_chunk_spread_atom.cpp +++ b/src/compute_chunk_spread_atom.cpp @@ -23,6 +23,7 @@ #include "input.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -116,9 +117,7 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Compute ID for compute chunk/spread/atom " "does not exist"); - char *ptr = strstr(modify->compute[icompute]->style,"/chunk"); - if (!ptr || (ptr != modify->compute[icompute]->style + - strlen(modify->compute[icompute]->style) - strlen("/chunk"))) + if (!utils::strmatch(modify->compute[icompute]->style,"/chunk$") error->all(FLERR,"Compute for compute chunk/spread/atom " "does not calculate per-chunk values"); From 3ee86470bbb2cd93cca8c9d7b90d3937d7518c51 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 05:53:28 -0400 Subject: [PATCH 049/138] correct documentation URL for PLUMED --- doc/src/fix_plumed.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_plumed.txt b/doc/src/fix_plumed.txt index 97b3150a0b..86807f531d 100644 --- a/doc/src/fix_plumed.txt +++ b/doc/src/fix_plumed.txt @@ -114,5 +114,5 @@ The default options are plumedfile = NULL and outfile = NULL :link(PLUMED) [(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) -:link(plumeddocs,http://www.plumed.org/documentation) +:link(plumeddocs,http://www.plumed.org/doc.html) :link(plumedhome,http://www.plumed.org/) From 7ab7691c5122f5fc33c0b60bfa02b696d7ccb65d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 05:57:57 -0400 Subject: [PATCH 050/138] update PLUMED support to version 2.5.2 --- cmake/Modules/Packages/USER-PLUMED.cmake | 4 ++-- lib/plumed/Install.py | 3 ++- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index 35533f01ef..a9c5a59338 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -43,8 +43,8 @@ if(PKG_USER-PLUMED) message(STATUS "PLUMED download requested - we will build our own") include(ExternalProject) ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz - URL_MD5 c2a7b519e32197a120cdf47e0f194f81 + URL https://github.com/plumed/plumed2/releases/download/v2.5.2/plumed-src-2.5.2.tgz + URL_MD5 bd2f18346c788eb54e1e52f4f6acf41a BUILD_IN_SOURCE 1 CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC} diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 3623a8cff0..a59200d1f8 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py', # settings -version = "2.5.1" +version = "2.5.2" mode = "static" # help message @@ -44,6 +44,7 @@ checksums = { \ '2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \ '2.5.0' : '6224cd089493661e19ceacccd35cf911', \ '2.5.1' : 'c2a7b519e32197a120cdf47e0f194f81', \ + '2.5.2' : 'bd2f18346c788eb54e1e52f4f6acf41a', \ } # parse and process arguments From 3fdadb587554308e1db82e5d3ac4838850f61f58 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 06:02:47 -0400 Subject: [PATCH 051/138] add configuration for linking VTK 7.1 on Ubuntu 18.04 --- lib/vtk/Makefile.lammps.ubuntu18.04_vtk7 | 12 ++++++++++++ 1 file changed, 12 insertions(+) create mode 100644 lib/vtk/Makefile.lammps.ubuntu18.04_vtk7 diff --git a/lib/vtk/Makefile.lammps.ubuntu18.04_vtk7 b/lib/vtk/Makefile.lammps.ubuntu18.04_vtk7 new file mode 100644 index 0000000000..c833a5f67c --- /dev/null +++ b/lib/vtk/Makefile.lammps.ubuntu18.04_vtk7 @@ -0,0 +1,12 @@ +# Settings that the LAMMPS build will import when this package library is used +# +# Ubuntu 18.04 installation of VTK7 library: +# ------------------------------------------ +# +# Execute the following installation command: +# +# $ sudo apt-get install libvtk7-dev +# +vtk_SYSINC = -I/usr/include/vtk7.1 +vtk_SYSLIB = -lvtkCommonCore-7.1 -lvtkIOCore-7.1 -lvtkIOXML-7.1 -lvtkIOLegacy-7.1 -lvtkCommonDataModel-7.1 -lvtkIOParallelXML-7.1 +vtk_SYSPATH = -L/usr/lib/x86_64-linux-gnu From 3559c25bd9d91167e4dcec040dcda6348cdc349c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 06:35:35 -0400 Subject: [PATCH 052/138] add missing parenthesis --- src/compute_chunk_spread_atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp index 4beeb2b010..a58c52d8e8 100644 --- a/src/compute_chunk_spread_atom.cpp +++ b/src/compute_chunk_spread_atom.cpp @@ -117,7 +117,7 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Compute ID for compute chunk/spread/atom " "does not exist"); - if (!utils::strmatch(modify->compute[icompute]->style,"/chunk$") + if (!utils::strmatch(modify->compute[icompute]->style,"/chunk$")) error->all(FLERR,"Compute for compute chunk/spread/atom " "does not calculate per-chunk values"); From b0bccfd8a10b8418da9490c54c5e5ae83864b837 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 06:55:47 -0400 Subject: [PATCH 053/138] fix typo --- src/GRANULAR/fix_pour.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 4972d8f3f4..f7cf408e78 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -182,7 +182,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : int ifix; for (ifix = 0; ifix < modify->nfix; ifix++) - if (utils:strmatch(modify->fix[ifix]->style,"^gravity")) break; + if (utils::strmatch(modify->fix[ifix]->style,"^gravity")) break; if (ifix == modify->nfix) error->all(FLERR,"No fix gravity defined for fix pour"); From d1e8d7cbf88f102af94715f1cd65ec9936c2217f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 08:26:11 -0400 Subject: [PATCH 054/138] Step version string for next patch release --- doc/lammps.1 | 2 +- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 4685ad22a3..9a3d7e78c8 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "19 July 2019" "2019-07-19" +.TH LAMMPS "31 July 2019" "2019-07-31" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 80d72aac57..927ee780e4 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -19 Jul 2019 version :c,h2 +31 Jul 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/src/version.h b/src/version.h index 8a8cbec57e..9007966450 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "19 Jul 2019" +#define LAMMPS_VERSION "31 Jul 2019" From 354855147983862c1830af93970db678e3c2dc09 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 30 Jul 2019 08:49:58 -0600 Subject: [PATCH 055/138] Fix Kokkos package compile error --- src/KOKKOS/fix_neigh_history_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index 5f53950fe6..8cfe7111dd 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -99,7 +99,7 @@ void FixNeighHistoryKokkos::pre_exchange() copymode = 0; - comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1); + maxexchange = (dnum+1)*maxpartner+1; } /* ---------------------------------------------------------------------- */ From 602b4a47c0dad33501990a0601b89ec29e8abfbb Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 30 Jul 2019 10:37:27 -0600 Subject: [PATCH 056/138] Fix failing regression test --- examples/USER/eff/Be-solid/data.Be-solid | 2016 +++++++++++----------- 1 file changed, 1008 insertions(+), 1008 deletions(-) diff --git a/examples/USER/eff/Be-solid/data.Be-solid b/examples/USER/eff/Be-solid/data.Be-solid index e13aebf738..aa2e0a00aa 100644 --- a/examples/USER/eff/Be-solid/data.Be-solid +++ b/examples/USER/eff/Be-solid/data.Be-solid @@ -12115,7 +12115,7 @@ Atoms 12099 2 0.000000 1 2.500000 5.740000 7.290779 1.756250 12100 2 0.000000 -1 2.500000 5.740000 7.290779 1.756250 12101 2 0.000000 1 2.500000 63.140000 5.965183 5.268750 -12102 2 0.000000 -1.000000 2.500000 63.140000 5.965183 5.268750 +12102 2 0.000000 -1 2.500000 63.140000 5.965183 5.268750 12103 2 0.000000 1 2.500000 1.148000 1.988394 5.268750 12104 2 0.000000 -1 2.500000 1.148000 1.988394 5.268750 12105 2 0.000000 1 2.500000 3.444000 3.313991 8.781250 @@ -12123,7 +12123,7 @@ Atoms 12107 2 0.000000 1 2.500000 5.740000 7.290779 8.781250 12108 2 0.000000 -1 2.500000 5.740000 7.290779 8.781250 12109 2 0.000000 1 2.500000 63.140000 5.965183 12.293750 -12110 2 0.000000 -1.000000 2.500000 63.140000 5.965183 12.293750 +12110 2 0.000000 -1 2.500000 63.140000 5.965183 12.293750 12111 2 0.000000 1 2.500000 1.148000 1.988394 12.293750 12112 2 0.000000 -1 2.500000 1.148000 1.988394 12.293750 12113 2 0.000000 1 2.500000 3.444000 3.313991 15.806250 @@ -12131,7 +12131,7 @@ Atoms 12115 2 0.000000 1 2.500000 5.740000 7.290779 15.806250 12116 2 0.000000 -1 2.500000 5.740000 7.290779 15.806250 12117 2 0.000000 1 2.500000 63.140000 5.965183 19.318750 -12118 2 0.000000 -1.000000 2.500000 63.140000 5.965183 19.318750 +12118 2 0.000000 -1 2.500000 63.140000 5.965183 19.318750 12119 2 0.000000 1 2.500000 1.148000 1.988394 19.318750 12120 2 0.000000 -1 2.500000 1.148000 1.988394 19.318750 12121 2 0.000000 1 2.500000 3.444000 3.313991 22.831250 @@ -12139,7 +12139,7 @@ Atoms 12123 2 0.000000 1 2.500000 5.740000 7.290779 22.831250 12124 2 0.000000 -1 2.500000 5.740000 7.290779 22.831250 12125 2 0.000000 1 2.500000 63.140000 5.965183 26.343750 -12126 2 0.000000 -1.000000 2.500000 63.140000 5.965183 26.343750 +12126 2 0.000000 -1 2.500000 63.140000 5.965183 26.343750 12127 2 0.000000 1 2.500000 1.148000 1.988394 26.343750 12128 2 0.000000 -1 2.500000 1.148000 1.988394 26.343750 12129 2 0.000000 1 2.500000 3.444000 3.313991 29.856250 @@ -12147,7 +12147,7 @@ Atoms 12131 2 0.000000 1 2.500000 5.740000 7.290779 29.856250 12132 2 0.000000 -1 2.500000 5.740000 7.290779 29.856250 12133 2 0.000000 1 2.500000 63.140000 5.965183 33.368750 -12134 2 0.000000 -1.000000 2.500000 63.140000 5.965183 33.368750 +12134 2 0.000000 -1 2.500000 63.140000 5.965183 33.368750 12135 2 0.000000 1 2.500000 1.148000 1.988394 33.368750 12136 2 0.000000 -1 2.500000 1.148000 1.988394 33.368750 12137 2 0.000000 1 2.500000 3.444000 3.313991 36.881250 @@ -12155,7 +12155,7 @@ Atoms 12139 2 0.000000 1 2.500000 5.740000 7.290779 36.881250 12140 2 0.000000 -1 2.500000 5.740000 7.290779 36.881250 12141 2 0.000000 1 2.500000 63.140000 5.965183 40.393750 -12142 2 0.000000 -1.000000 2.500000 63.140000 5.965183 40.393750 +12142 2 0.000000 -1 2.500000 63.140000 5.965183 40.393750 12143 2 0.000000 1 2.500000 1.148000 1.988394 40.393750 12144 2 0.000000 -1 2.500000 1.148000 1.988394 40.393750 12145 2 0.000000 1 2.500000 3.444000 3.313991 43.906250 @@ -12163,7 +12163,7 @@ Atoms 12147 2 0.000000 1 2.500000 5.740000 7.290779 43.906250 12148 2 0.000000 -1 2.500000 5.740000 7.290779 43.906250 12149 2 0.000000 1 2.500000 63.140000 5.965183 47.418750 -12150 2 0.000000 -1.000000 2.500000 63.140000 5.965183 47.418750 +12150 2 0.000000 -1 2.500000 63.140000 5.965183 47.418750 12151 2 0.000000 1 2.500000 1.148000 1.988394 47.418750 12152 2 0.000000 -1 2.500000 1.148000 1.988394 47.418750 12153 2 0.000000 1 2.500000 3.444000 3.313991 50.931250 @@ -12171,7 +12171,7 @@ Atoms 12155 2 0.000000 1 2.500000 5.740000 7.290779 50.931250 12156 2 0.000000 -1 2.500000 5.740000 7.290779 50.931250 12157 2 0.000000 1 2.500000 63.140000 5.965183 54.443750 -12158 2 0.000000 -1.000000 2.500000 63.140000 5.965183 54.443750 +12158 2 0.000000 -1 2.500000 63.140000 5.965183 54.443750 12159 2 0.000000 1 2.500000 1.148000 1.988394 54.443750 12160 2 0.000000 -1 2.500000 1.148000 1.988394 54.443750 12161 2 0.000000 1 2.500000 3.444000 3.313991 57.956250 @@ -12179,7 +12179,7 @@ Atoms 12163 2 0.000000 1 2.500000 5.740000 7.290779 57.956250 12164 2 0.000000 -1 2.500000 5.740000 7.290779 57.956250 12165 2 0.000000 1 2.500000 63.140000 5.965183 61.468750 -12166 2 0.000000 -1.000000 2.500000 63.140000 5.965183 61.468750 +12166 2 0.000000 -1 2.500000 63.140000 5.965183 61.468750 12167 2 0.000000 1 2.500000 1.148000 1.988394 61.468750 12168 2 0.000000 -1 2.500000 1.148000 1.988394 61.468750 12169 2 0.000000 1 2.500000 3.444000 11.267568 1.756250 @@ -12187,7 +12187,7 @@ Atoms 12171 2 0.000000 1 2.500000 5.740000 15.244357 1.756250 12172 2 0.000000 -1 2.500000 5.740000 15.244357 1.756250 12173 2 0.000000 1 2.500000 63.140000 13.918760 5.268750 -12174 2 0.000000 -1.000000 2.500000 63.140000 13.918760 5.268750 +12174 2 0.000000 -1 2.500000 63.140000 13.918760 5.268750 12175 2 0.000000 1 2.500000 1.148000 9.941972 5.268750 12176 2 0.000000 -1 2.500000 1.148000 9.941972 5.268750 12177 2 0.000000 1 2.500000 3.444000 11.267568 8.781250 @@ -12195,7 +12195,7 @@ Atoms 12179 2 0.000000 1 2.500000 5.740000 15.244357 8.781250 12180 2 0.000000 -1 2.500000 5.740000 15.244357 8.781250 12181 2 0.000000 1 2.500000 63.140000 13.918760 12.293750 -12182 2 0.000000 -1.000000 2.500000 63.140000 13.918760 12.293750 +12182 2 0.000000 -1 2.500000 63.140000 13.918760 12.293750 12183 2 0.000000 1 2.500000 1.148000 9.941972 12.293750 12184 2 0.000000 -1 2.500000 1.148000 9.941972 12.293750 12185 2 0.000000 1 2.500000 3.444000 11.267568 15.806250 @@ -12203,7 +12203,7 @@ Atoms 12187 2 0.000000 1 2.500000 5.740000 15.244357 15.806250 12188 2 0.000000 -1 2.500000 5.740000 15.244357 15.806250 12189 2 0.000000 1 2.500000 63.140000 13.918760 19.318750 -12190 2 0.000000 -1.000000 2.500000 63.140000 13.918760 19.318750 +12190 2 0.000000 -1 2.500000 63.140000 13.918760 19.318750 12191 2 0.000000 1 2.500000 1.148000 9.941972 19.318750 12192 2 0.000000 -1 2.500000 1.148000 9.941972 19.318750 12193 2 0.000000 1 2.500000 3.444000 11.267568 22.831250 @@ -12211,7 +12211,7 @@ Atoms 12195 2 0.000000 1 2.500000 5.740000 15.244357 22.831250 12196 2 0.000000 -1 2.500000 5.740000 15.244357 22.831250 12197 2 0.000000 1 2.500000 63.140000 13.918760 26.343750 -12198 2 0.000000 -1.000000 2.500000 63.140000 13.918760 26.343750 +12198 2 0.000000 -1 2.500000 63.140000 13.918760 26.343750 12199 2 0.000000 1 2.500000 1.148000 9.941972 26.343750 12200 2 0.000000 -1 2.500000 1.148000 9.941972 26.343750 12201 2 0.000000 1 2.500000 3.444000 11.267568 29.856250 @@ -12219,7 +12219,7 @@ Atoms 12203 2 0.000000 1 2.500000 5.740000 15.244357 29.856250 12204 2 0.000000 -1 2.500000 5.740000 15.244357 29.856250 12205 2 0.000000 1 2.500000 63.140000 13.918760 33.368750 -12206 2 0.000000 -1.000000 2.500000 63.140000 13.918760 33.368750 +12206 2 0.000000 -1 2.500000 63.140000 13.918760 33.368750 12207 2 0.000000 1 2.500000 1.148000 9.941972 33.368750 12208 2 0.000000 -1 2.500000 1.148000 9.941972 33.368750 12209 2 0.000000 1 2.500000 3.444000 11.267568 36.881250 @@ -12227,7 +12227,7 @@ Atoms 12211 2 0.000000 1 2.500000 5.740000 15.244357 36.881250 12212 2 0.000000 -1 2.500000 5.740000 15.244357 36.881250 12213 2 0.000000 1 2.500000 63.140000 13.918760 40.393750 -12214 2 0.000000 -1.000000 2.500000 63.140000 13.918760 40.393750 +12214 2 0.000000 -1 2.500000 63.140000 13.918760 40.393750 12215 2 0.000000 1 2.500000 1.148000 9.941972 40.393750 12216 2 0.000000 -1 2.500000 1.148000 9.941972 40.393750 12217 2 0.000000 1 2.500000 3.444000 11.267568 43.906250 @@ -12235,7 +12235,7 @@ Atoms 12219 2 0.000000 1 2.500000 5.740000 15.244357 43.906250 12220 2 0.000000 -1 2.500000 5.740000 15.244357 43.906250 12221 2 0.000000 1 2.500000 63.140000 13.918760 47.418750 -12222 2 0.000000 -1.000000 2.500000 63.140000 13.918760 47.418750 +12222 2 0.000000 -1 2.500000 63.140000 13.918760 47.418750 12223 2 0.000000 1 2.500000 1.148000 9.941972 47.418750 12224 2 0.000000 -1 2.500000 1.148000 9.941972 47.418750 12225 2 0.000000 1 2.500000 3.444000 11.267568 50.931250 @@ -12243,7 +12243,7 @@ Atoms 12227 2 0.000000 1 2.500000 5.740000 15.244357 50.931250 12228 2 0.000000 -1 2.500000 5.740000 15.244357 50.931250 12229 2 0.000000 1 2.500000 63.140000 13.918760 54.443750 -12230 2 0.000000 -1.000000 2.500000 63.140000 13.918760 54.443750 +12230 2 0.000000 -1 2.500000 63.140000 13.918760 54.443750 12231 2 0.000000 1 2.500000 1.148000 9.941972 54.443750 12232 2 0.000000 -1 2.500000 1.148000 9.941972 54.443750 12233 2 0.000000 1 2.500000 3.444000 11.267568 57.956250 @@ -12251,7 +12251,7 @@ Atoms 12235 2 0.000000 1 2.500000 5.740000 15.244357 57.956250 12236 2 0.000000 -1 2.500000 5.740000 15.244357 57.956250 12237 2 0.000000 1 2.500000 63.140000 13.918760 61.468750 -12238 2 0.000000 -1.000000 2.500000 63.140000 13.918760 61.468750 +12238 2 0.000000 -1 2.500000 63.140000 13.918760 61.468750 12239 2 0.000000 1 2.500000 1.148000 9.941972 61.468750 12240 2 0.000000 -1 2.500000 1.148000 9.941972 61.468750 12241 2 0.000000 1 2.500000 3.444000 19.221145 1.756250 @@ -12259,7 +12259,7 @@ Atoms 12243 2 0.000000 1 2.500000 5.740000 23.197934 1.756250 12244 2 0.000000 -1 2.500000 5.740000 23.197934 1.756250 12245 2 0.000000 1 2.500000 63.140000 21.872338 5.268750 -12246 2 0.000000 -1.000000 2.500000 63.140000 21.872338 5.268750 +12246 2 0.000000 -1 2.500000 63.140000 21.872338 5.268750 12247 2 0.000000 1 2.500000 1.148000 17.895549 5.268750 12248 2 0.000000 -1 2.500000 1.148000 17.895549 5.268750 12249 2 0.000000 1 2.500000 3.444000 19.221145 8.781250 @@ -12267,7 +12267,7 @@ Atoms 12251 2 0.000000 1 2.500000 5.740000 23.197934 8.781250 12252 2 0.000000 -1 2.500000 5.740000 23.197934 8.781250 12253 2 0.000000 1 2.500000 63.140000 21.872338 12.293750 -12254 2 0.000000 -1.000000 2.500000 63.140000 21.872338 12.293750 +12254 2 0.000000 -1 2.500000 63.140000 21.872338 12.293750 12255 2 0.000000 1 2.500000 1.148000 17.895549 12.293750 12256 2 0.000000 -1 2.500000 1.148000 17.895549 12.293750 12257 2 0.000000 1 2.500000 3.444000 19.221145 15.806250 @@ -12275,7 +12275,7 @@ Atoms 12259 2 0.000000 1 2.500000 5.740000 23.197934 15.806250 12260 2 0.000000 -1 2.500000 5.740000 23.197934 15.806250 12261 2 0.000000 1 2.500000 63.140000 21.872338 19.318750 -12262 2 0.000000 -1.000000 2.500000 63.140000 21.872338 19.318750 +12262 2 0.000000 -1 2.500000 63.140000 21.872338 19.318750 12263 2 0.000000 1 2.500000 1.148000 17.895549 19.318750 12264 2 0.000000 -1 2.500000 1.148000 17.895549 19.318750 12265 2 0.000000 1 2.500000 3.444000 19.221145 22.831250 @@ -12283,7 +12283,7 @@ Atoms 12267 2 0.000000 1 2.500000 5.740000 23.197934 22.831250 12268 2 0.000000 -1 2.500000 5.740000 23.197934 22.831250 12269 2 0.000000 1 2.500000 63.140000 21.872338 26.343750 -12270 2 0.000000 -1.000000 2.500000 63.140000 21.872338 26.343750 +12270 2 0.000000 -1 2.500000 63.140000 21.872338 26.343750 12271 2 0.000000 1 2.500000 1.148000 17.895549 26.343750 12272 2 0.000000 -1 2.500000 1.148000 17.895549 26.343750 12273 2 0.000000 1 2.500000 3.444000 19.221145 29.856250 @@ -12291,7 +12291,7 @@ Atoms 12275 2 0.000000 1 2.500000 5.740000 23.197934 29.856250 12276 2 0.000000 -1 2.500000 5.740000 23.197934 29.856250 12277 2 0.000000 1 2.500000 63.140000 21.872338 33.368750 -12278 2 0.000000 -1.000000 2.500000 63.140000 21.872338 33.368750 +12278 2 0.000000 -1 2.500000 63.140000 21.872338 33.368750 12279 2 0.000000 1 2.500000 1.148000 17.895549 33.368750 12280 2 0.000000 -1 2.500000 1.148000 17.895549 33.368750 12281 2 0.000000 1 2.500000 3.444000 19.221145 36.881250 @@ -12299,7 +12299,7 @@ Atoms 12283 2 0.000000 1 2.500000 5.740000 23.197934 36.881250 12284 2 0.000000 -1 2.500000 5.740000 23.197934 36.881250 12285 2 0.000000 1 2.500000 63.140000 21.872338 40.393750 -12286 2 0.000000 -1.000000 2.500000 63.140000 21.872338 40.393750 +12286 2 0.000000 -1 2.500000 63.140000 21.872338 40.393750 12287 2 0.000000 1 2.500000 1.148000 17.895549 40.393750 12288 2 0.000000 -1 2.500000 1.148000 17.895549 40.393750 12289 2 0.000000 1 2.500000 3.444000 19.221145 43.906250 @@ -12307,7 +12307,7 @@ Atoms 12291 2 0.000000 1 2.500000 5.740000 23.197934 43.906250 12292 2 0.000000 -1 2.500000 5.740000 23.197934 43.906250 12293 2 0.000000 1 2.500000 63.140000 21.872338 47.418750 -12294 2 0.000000 -1.000000 2.500000 63.140000 21.872338 47.418750 +12294 2 0.000000 -1 2.500000 63.140000 21.872338 47.418750 12295 2 0.000000 1 2.500000 1.148000 17.895549 47.418750 12296 2 0.000000 -1 2.500000 1.148000 17.895549 47.418750 12297 2 0.000000 1 2.500000 3.444000 19.221145 50.931250 @@ -12315,7 +12315,7 @@ Atoms 12299 2 0.000000 1 2.500000 5.740000 23.197934 50.931250 12300 2 0.000000 -1 2.500000 5.740000 23.197934 50.931250 12301 2 0.000000 1 2.500000 63.140000 21.872338 54.443750 -12302 2 0.000000 -1.000000 2.500000 63.140000 21.872338 54.443750 +12302 2 0.000000 -1 2.500000 63.140000 21.872338 54.443750 12303 2 0.000000 1 2.500000 1.148000 17.895549 54.443750 12304 2 0.000000 -1 2.500000 1.148000 17.895549 54.443750 12305 2 0.000000 1 2.500000 3.444000 19.221145 57.956250 @@ -12323,7 +12323,7 @@ Atoms 12307 2 0.000000 1 2.500000 5.740000 23.197934 57.956250 12308 2 0.000000 -1 2.500000 5.740000 23.197934 57.956250 12309 2 0.000000 1 2.500000 63.140000 21.872338 61.468750 -12310 2 0.000000 -1.000000 2.500000 63.140000 21.872338 61.468750 +12310 2 0.000000 -1 2.500000 63.140000 21.872338 61.468750 12311 2 0.000000 1 2.500000 1.148000 17.895549 61.468750 12312 2 0.000000 -1 2.500000 1.148000 17.895549 61.468750 12313 2 0.000000 1 2.500000 3.444000 27.174722 1.756250 @@ -12331,7 +12331,7 @@ Atoms 12315 2 0.000000 1 2.500000 5.740000 31.151511 1.756250 12316 2 0.000000 -1 2.500000 5.740000 31.151511 1.756250 12317 2 0.000000 1 2.500000 63.140000 29.825915 5.268750 -12318 2 0.000000 -1.000000 2.500000 63.140000 29.825915 5.268750 +12318 2 0.000000 -1 2.500000 63.140000 29.825915 5.268750 12319 2 0.000000 1 2.500000 1.148000 25.849126 5.268750 12320 2 0.000000 -1 2.500000 1.148000 25.849126 5.268750 12321 2 0.000000 1 2.500000 3.444000 27.174722 8.781250 @@ -12339,7 +12339,7 @@ Atoms 12323 2 0.000000 1 2.500000 5.740000 31.151511 8.781250 12324 2 0.000000 -1 2.500000 5.740000 31.151511 8.781250 12325 2 0.000000 1 2.500000 63.140000 29.825915 12.293750 -12326 2 0.000000 -1.000000 2.500000 63.140000 29.825915 12.293750 +12326 2 0.000000 -1 2.500000 63.140000 29.825915 12.293750 12327 2 0.000000 1 2.500000 1.148000 25.849126 12.293750 12328 2 0.000000 -1 2.500000 1.148000 25.849126 12.293750 12329 2 0.000000 1 2.500000 3.444000 27.174722 15.806250 @@ -12347,7 +12347,7 @@ Atoms 12331 2 0.000000 1 2.500000 5.740000 31.151511 15.806250 12332 2 0.000000 -1 2.500000 5.740000 31.151511 15.806250 12333 2 0.000000 1 2.500000 63.140000 29.825915 19.318750 -12334 2 0.000000 -1.000000 2.500000 63.140000 29.825915 19.318750 +12334 2 0.000000 -1 2.500000 63.140000 29.825915 19.318750 12335 2 0.000000 1 2.500000 1.148000 25.849126 19.318750 12336 2 0.000000 -1 2.500000 1.148000 25.849126 19.318750 12337 2 0.000000 1 2.500000 3.444000 27.174722 22.831250 @@ -12355,7 +12355,7 @@ Atoms 12339 2 0.000000 1 2.500000 5.740000 31.151511 22.831250 12340 2 0.000000 -1 2.500000 5.740000 31.151511 22.831250 12341 2 0.000000 1 2.500000 63.140000 29.825915 26.343750 -12342 2 0.000000 -1.000000 2.500000 63.140000 29.825915 26.343750 +12342 2 0.000000 -1 2.500000 63.140000 29.825915 26.343750 12343 2 0.000000 1 2.500000 1.148000 25.849126 26.343750 12344 2 0.000000 -1 2.500000 1.148000 25.849126 26.343750 12345 2 0.000000 1 2.500000 3.444000 27.174722 29.856250 @@ -12363,7 +12363,7 @@ Atoms 12347 2 0.000000 1 2.500000 5.740000 31.151511 29.856250 12348 2 0.000000 -1 2.500000 5.740000 31.151511 29.856250 12349 2 0.000000 1 2.500000 63.140000 29.825915 33.368750 -12350 2 0.000000 -1.000000 2.500000 63.140000 29.825915 33.368750 +12350 2 0.000000 -1 2.500000 63.140000 29.825915 33.368750 12351 2 0.000000 1 2.500000 1.148000 25.849126 33.368750 12352 2 0.000000 -1 2.500000 1.148000 25.849126 33.368750 12353 2 0.000000 1 2.500000 3.444000 27.174722 36.881250 @@ -12371,7 +12371,7 @@ Atoms 12355 2 0.000000 1 2.500000 5.740000 31.151511 36.881250 12356 2 0.000000 -1 2.500000 5.740000 31.151511 36.881250 12357 2 0.000000 1 2.500000 63.140000 29.825915 40.393750 -12358 2 0.000000 -1.000000 2.500000 63.140000 29.825915 40.393750 +12358 2 0.000000 -1 2.500000 63.140000 29.825915 40.393750 12359 2 0.000000 1 2.500000 1.148000 25.849126 40.393750 12360 2 0.000000 -1 2.500000 1.148000 25.849126 40.393750 12361 2 0.000000 1 2.500000 3.444000 27.174722 43.906250 @@ -12379,7 +12379,7 @@ Atoms 12363 2 0.000000 1 2.500000 5.740000 31.151511 43.906250 12364 2 0.000000 -1 2.500000 5.740000 31.151511 43.906250 12365 2 0.000000 1 2.500000 63.140000 29.825915 47.418750 -12366 2 0.000000 -1.000000 2.500000 63.140000 29.825915 47.418750 +12366 2 0.000000 -1 2.500000 63.140000 29.825915 47.418750 12367 2 0.000000 1 2.500000 1.148000 25.849126 47.418750 12368 2 0.000000 -1 2.500000 1.148000 25.849126 47.418750 12369 2 0.000000 1 2.500000 3.444000 27.174722 50.931250 @@ -12387,7 +12387,7 @@ Atoms 12371 2 0.000000 1 2.500000 5.740000 31.151511 50.931250 12372 2 0.000000 -1 2.500000 5.740000 31.151511 50.931250 12373 2 0.000000 1 2.500000 63.140000 29.825915 54.443750 -12374 2 0.000000 -1.000000 2.500000 63.140000 29.825915 54.443750 +12374 2 0.000000 -1 2.500000 63.140000 29.825915 54.443750 12375 2 0.000000 1 2.500000 1.148000 25.849126 54.443750 12376 2 0.000000 -1 2.500000 1.148000 25.849126 54.443750 12377 2 0.000000 1 2.500000 3.444000 27.174722 57.956250 @@ -12395,7 +12395,7 @@ Atoms 12379 2 0.000000 1 2.500000 5.740000 31.151511 57.956250 12380 2 0.000000 -1 2.500000 5.740000 31.151511 57.956250 12381 2 0.000000 1 2.500000 63.140000 29.825915 61.468750 -12382 2 0.000000 -1.000000 2.500000 63.140000 29.825915 61.468750 +12382 2 0.000000 -1 2.500000 63.140000 29.825915 61.468750 12383 2 0.000000 1 2.500000 1.148000 25.849126 61.468750 12384 2 0.000000 -1 2.500000 1.148000 25.849126 61.468750 12385 2 0.000000 1 2.500000 3.444000 35.128300 1.756250 @@ -12403,7 +12403,7 @@ Atoms 12387 2 0.000000 1 2.500000 5.740000 39.105088 1.756250 12388 2 0.000000 -1 2.500000 5.740000 39.105088 1.756250 12389 2 0.000000 1 2.500000 63.140000 37.779492 5.268750 -12390 2 0.000000 -1.000000 2.500000 63.140000 37.779492 5.268750 +12390 2 0.000000 -1 2.500000 63.140000 37.779492 5.268750 12391 2 0.000000 1 2.500000 1.148000 33.802704 5.268750 12392 2 0.000000 -1 2.500000 1.148000 33.802704 5.268750 12393 2 0.000000 1 2.500000 3.444000 35.128300 8.781250 @@ -12411,7 +12411,7 @@ Atoms 12395 2 0.000000 1 2.500000 5.740000 39.105088 8.781250 12396 2 0.000000 -1 2.500000 5.740000 39.105088 8.781250 12397 2 0.000000 1 2.500000 63.140000 37.779492 12.293750 -12398 2 0.000000 -1.000000 2.500000 63.140000 37.779492 12.293750 +12398 2 0.000000 -1 2.500000 63.140000 37.779492 12.293750 12399 2 0.000000 1 2.500000 1.148000 33.802704 12.293750 12400 2 0.000000 -1 2.500000 1.148000 33.802704 12.293750 12401 2 0.000000 1 2.500000 3.444000 35.128300 15.806250 @@ -12419,7 +12419,7 @@ Atoms 12403 2 0.000000 1 2.500000 5.740000 39.105088 15.806250 12404 2 0.000000 -1 2.500000 5.740000 39.105088 15.806250 12405 2 0.000000 1 2.500000 63.140000 37.779492 19.318750 -12406 2 0.000000 -1.000000 2.500000 63.140000 37.779492 19.318750 +12406 2 0.000000 -1 2.500000 63.140000 37.779492 19.318750 12407 2 0.000000 1 2.500000 1.148000 33.802704 19.318750 12408 2 0.000000 -1 2.500000 1.148000 33.802704 19.318750 12409 2 0.000000 1 2.500000 3.444000 35.128300 22.831250 @@ -12427,7 +12427,7 @@ Atoms 12411 2 0.000000 1 2.500000 5.740000 39.105088 22.831250 12412 2 0.000000 -1 2.500000 5.740000 39.105088 22.831250 12413 2 0.000000 1 2.500000 63.140000 37.779492 26.343750 -12414 2 0.000000 -1.000000 2.500000 63.140000 37.779492 26.343750 +12414 2 0.000000 -1 2.500000 63.140000 37.779492 26.343750 12415 2 0.000000 1 2.500000 1.148000 33.802704 26.343750 12416 2 0.000000 -1 2.500000 1.148000 33.802704 26.343750 12417 2 0.000000 1 2.500000 3.444000 35.128300 29.856250 @@ -12435,7 +12435,7 @@ Atoms 12419 2 0.000000 1 2.500000 5.740000 39.105088 29.856250 12420 2 0.000000 -1 2.500000 5.740000 39.105088 29.856250 12421 2 0.000000 1 2.500000 63.140000 37.779492 33.368750 -12422 2 0.000000 -1.000000 2.500000 63.140000 37.779492 33.368750 +12422 2 0.000000 -1 2.500000 63.140000 37.779492 33.368750 12423 2 0.000000 1 2.500000 1.148000 33.802704 33.368750 12424 2 0.000000 -1 2.500000 1.148000 33.802704 33.368750 12425 2 0.000000 1 2.500000 3.444000 35.128300 36.881250 @@ -12443,7 +12443,7 @@ Atoms 12427 2 0.000000 1 2.500000 5.740000 39.105088 36.881250 12428 2 0.000000 -1 2.500000 5.740000 39.105088 36.881250 12429 2 0.000000 1 2.500000 63.140000 37.779492 40.393750 -12430 2 0.000000 -1.000000 2.500000 63.140000 37.779492 40.393750 +12430 2 0.000000 -1 2.500000 63.140000 37.779492 40.393750 12431 2 0.000000 1 2.500000 1.148000 33.802704 40.393750 12432 2 0.000000 -1 2.500000 1.148000 33.802704 40.393750 12433 2 0.000000 1 2.500000 3.444000 35.128300 43.906250 @@ -12451,7 +12451,7 @@ Atoms 12435 2 0.000000 1 2.500000 5.740000 39.105088 43.906250 12436 2 0.000000 -1 2.500000 5.740000 39.105088 43.906250 12437 2 0.000000 1 2.500000 63.140000 37.779492 47.418750 -12438 2 0.000000 -1.000000 2.500000 63.140000 37.779492 47.418750 +12438 2 0.000000 -1 2.500000 63.140000 37.779492 47.418750 12439 2 0.000000 1 2.500000 1.148000 33.802704 47.418750 12440 2 0.000000 -1 2.500000 1.148000 33.802704 47.418750 12441 2 0.000000 1 2.500000 3.444000 35.128300 50.931250 @@ -12459,7 +12459,7 @@ Atoms 12443 2 0.000000 1 2.500000 5.740000 39.105088 50.931250 12444 2 0.000000 -1 2.500000 5.740000 39.105088 50.931250 12445 2 0.000000 1 2.500000 63.140000 37.779492 54.443750 -12446 2 0.000000 -1.000000 2.500000 63.140000 37.779492 54.443750 +12446 2 0.000000 -1 2.500000 63.140000 37.779492 54.443750 12447 2 0.000000 1 2.500000 1.148000 33.802704 54.443750 12448 2 0.000000 -1 2.500000 1.148000 33.802704 54.443750 12449 2 0.000000 1 2.500000 3.444000 35.128300 57.956250 @@ -12467,7 +12467,7 @@ Atoms 12451 2 0.000000 1 2.500000 5.740000 39.105088 57.956250 12452 2 0.000000 -1 2.500000 5.740000 39.105088 57.956250 12453 2 0.000000 1 2.500000 63.140000 37.779492 61.468750 -12454 2 0.000000 -1.000000 2.500000 63.140000 37.779492 61.468750 +12454 2 0.000000 -1 2.500000 63.140000 37.779492 61.468750 12455 2 0.000000 1 2.500000 1.148000 33.802704 61.468750 12456 2 0.000000 -1 2.500000 1.148000 33.802704 61.468750 12457 2 0.000000 1 2.500000 3.444000 43.081877 1.756250 @@ -12475,7 +12475,7 @@ Atoms 12459 2 0.000000 1 2.500000 5.740000 47.058666 1.756250 12460 2 0.000000 -1 2.500000 5.740000 47.058666 1.756250 12461 2 0.000000 1 2.500000 63.140000 45.733070 5.268750 -12462 2 0.000000 -1.000000 2.500000 63.140000 45.733070 5.268750 +12462 2 0.000000 -1 2.500000 63.140000 45.733070 5.268750 12463 2 0.000000 1 2.500000 1.148000 41.756281 5.268750 12464 2 0.000000 -1 2.500000 1.148000 41.756281 5.268750 12465 2 0.000000 1 2.500000 3.444000 43.081877 8.781250 @@ -12483,7 +12483,7 @@ Atoms 12467 2 0.000000 1 2.500000 5.740000 47.058666 8.781250 12468 2 0.000000 -1 2.500000 5.740000 47.058666 8.781250 12469 2 0.000000 1 2.500000 63.140000 45.733070 12.293750 -12470 2 0.000000 -1.000000 2.500000 63.140000 45.733070 12.293750 +12470 2 0.000000 -1 2.500000 63.140000 45.733070 12.293750 12471 2 0.000000 1 2.500000 1.148000 41.756281 12.293750 12472 2 0.000000 -1 2.500000 1.148000 41.756281 12.293750 12473 2 0.000000 1 2.500000 3.444000 43.081877 15.806250 @@ -12491,7 +12491,7 @@ Atoms 12475 2 0.000000 1 2.500000 5.740000 47.058666 15.806250 12476 2 0.000000 -1 2.500000 5.740000 47.058666 15.806250 12477 2 0.000000 1 2.500000 63.140000 45.733070 19.318750 -12478 2 0.000000 -1.000000 2.500000 63.140000 45.733070 19.318750 +12478 2 0.000000 -1 2.500000 63.140000 45.733070 19.318750 12479 2 0.000000 1 2.500000 1.148000 41.756281 19.318750 12480 2 0.000000 -1 2.500000 1.148000 41.756281 19.318750 12481 2 0.000000 1 2.500000 3.444000 43.081877 22.831250 @@ -12499,7 +12499,7 @@ Atoms 12483 2 0.000000 1 2.500000 5.740000 47.058666 22.831250 12484 2 0.000000 -1 2.500000 5.740000 47.058666 22.831250 12485 2 0.000000 1 2.500000 63.140000 45.733070 26.343750 -12486 2 0.000000 -1.000000 2.500000 63.140000 45.733070 26.343750 +12486 2 0.000000 -1 2.500000 63.140000 45.733070 26.343750 12487 2 0.000000 1 2.500000 1.148000 41.756281 26.343750 12488 2 0.000000 -1 2.500000 1.148000 41.756281 26.343750 12489 2 0.000000 1 2.500000 3.444000 43.081877 29.856250 @@ -12507,7 +12507,7 @@ Atoms 12491 2 0.000000 1 2.500000 5.740000 47.058666 29.856250 12492 2 0.000000 -1 2.500000 5.740000 47.058666 29.856250 12493 2 0.000000 1 2.500000 63.140000 45.733070 33.368750 -12494 2 0.000000 -1.000000 2.500000 63.140000 45.733070 33.368750 +12494 2 0.000000 -1 2.500000 63.140000 45.733070 33.368750 12495 2 0.000000 1 2.500000 1.148000 41.756281 33.368750 12496 2 0.000000 -1 2.500000 1.148000 41.756281 33.368750 12497 2 0.000000 1 2.500000 3.444000 43.081877 36.881250 @@ -12515,7 +12515,7 @@ Atoms 12499 2 0.000000 1 2.500000 5.740000 47.058666 36.881250 12500 2 0.000000 -1 2.500000 5.740000 47.058666 36.881250 12501 2 0.000000 1 2.500000 63.140000 45.733070 40.393750 -12502 2 0.000000 -1.000000 2.500000 63.140000 45.733070 40.393750 +12502 2 0.000000 -1 2.500000 63.140000 45.733070 40.393750 12503 2 0.000000 1 2.500000 1.148000 41.756281 40.393750 12504 2 0.000000 -1 2.500000 1.148000 41.756281 40.393750 12505 2 0.000000 1 2.500000 3.444000 43.081877 43.906250 @@ -12523,7 +12523,7 @@ Atoms 12507 2 0.000000 1 2.500000 5.740000 47.058666 43.906250 12508 2 0.000000 -1 2.500000 5.740000 47.058666 43.906250 12509 2 0.000000 1 2.500000 63.140000 45.733070 47.418750 -12510 2 0.000000 -1.000000 2.500000 63.140000 45.733070 47.418750 +12510 2 0.000000 -1 2.500000 63.140000 45.733070 47.418750 12511 2 0.000000 1 2.500000 1.148000 41.756281 47.418750 12512 2 0.000000 -1 2.500000 1.148000 41.756281 47.418750 12513 2 0.000000 1 2.500000 3.444000 43.081877 50.931250 @@ -12531,7 +12531,7 @@ Atoms 12515 2 0.000000 1 2.500000 5.740000 47.058666 50.931250 12516 2 0.000000 -1 2.500000 5.740000 47.058666 50.931250 12517 2 0.000000 1 2.500000 63.140000 45.733070 54.443750 -12518 2 0.000000 -1.000000 2.500000 63.140000 45.733070 54.443750 +12518 2 0.000000 -1 2.500000 63.140000 45.733070 54.443750 12519 2 0.000000 1 2.500000 1.148000 41.756281 54.443750 12520 2 0.000000 -1 2.500000 1.148000 41.756281 54.443750 12521 2 0.000000 1 2.500000 3.444000 43.081877 57.956250 @@ -12539,7 +12539,7 @@ Atoms 12523 2 0.000000 1 2.500000 5.740000 47.058666 57.956250 12524 2 0.000000 -1 2.500000 5.740000 47.058666 57.956250 12525 2 0.000000 1 2.500000 63.140000 45.733070 61.468750 -12526 2 0.000000 -1.000000 2.500000 63.140000 45.733070 61.468750 +12526 2 0.000000 -1 2.500000 63.140000 45.733070 61.468750 12527 2 0.000000 1 2.500000 1.148000 41.756281 61.468750 12528 2 0.000000 -1 2.500000 1.148000 41.756281 61.468750 12529 2 0.000000 1 2.500000 3.444000 51.035454 1.756250 @@ -12547,7 +12547,7 @@ Atoms 12531 2 0.000000 1 2.500000 5.740000 55.012243 1.756250 12532 2 0.000000 -1 2.500000 5.740000 55.012243 1.756250 12533 2 0.000000 1 2.500000 63.140000 53.686647 5.268750 -12534 2 0.000000 -1.000000 2.500000 63.140000 53.686647 5.268750 +12534 2 0.000000 -1 2.500000 63.140000 53.686647 5.268750 12535 2 0.000000 1 2.500000 1.148000 49.709858 5.268750 12536 2 0.000000 -1 2.500000 1.148000 49.709858 5.268750 12537 2 0.000000 1 2.500000 3.444000 51.035454 8.781250 @@ -12555,7 +12555,7 @@ Atoms 12539 2 0.000000 1 2.500000 5.740000 55.012243 8.781250 12540 2 0.000000 -1 2.500000 5.740000 55.012243 8.781250 12541 2 0.000000 1 2.500000 63.140000 53.686647 12.293750 -12542 2 0.000000 -1.000000 2.500000 63.140000 53.686647 12.293750 +12542 2 0.000000 -1 2.500000 63.140000 53.686647 12.293750 12543 2 0.000000 1 2.500000 1.148000 49.709858 12.293750 12544 2 0.000000 -1 2.500000 1.148000 49.709858 12.293750 12545 2 0.000000 1 2.500000 3.444000 51.035454 15.806250 @@ -12563,7 +12563,7 @@ Atoms 12547 2 0.000000 1 2.500000 5.740000 55.012243 15.806250 12548 2 0.000000 -1 2.500000 5.740000 55.012243 15.806250 12549 2 0.000000 1 2.500000 63.140000 53.686647 19.318750 -12550 2 0.000000 -1.000000 2.500000 63.140000 53.686647 19.318750 +12550 2 0.000000 -1 2.500000 63.140000 53.686647 19.318750 12551 2 0.000000 1 2.500000 1.148000 49.709858 19.318750 12552 2 0.000000 -1 2.500000 1.148000 49.709858 19.318750 12553 2 0.000000 1 2.500000 3.444000 51.035454 22.831250 @@ -12571,7 +12571,7 @@ Atoms 12555 2 0.000000 1 2.500000 5.740000 55.012243 22.831250 12556 2 0.000000 -1 2.500000 5.740000 55.012243 22.831250 12557 2 0.000000 1 2.500000 63.140000 53.686647 26.343750 -12558 2 0.000000 -1.000000 2.500000 63.140000 53.686647 26.343750 +12558 2 0.000000 -1 2.500000 63.140000 53.686647 26.343750 12559 2 0.000000 1 2.500000 1.148000 49.709858 26.343750 12560 2 0.000000 -1 2.500000 1.148000 49.709858 26.343750 12561 2 0.000000 1 2.500000 3.444000 51.035454 29.856250 @@ -12579,7 +12579,7 @@ Atoms 12563 2 0.000000 1 2.500000 5.740000 55.012243 29.856250 12564 2 0.000000 -1 2.500000 5.740000 55.012243 29.856250 12565 2 0.000000 1 2.500000 63.140000 53.686647 33.368750 -12566 2 0.000000 -1.000000 2.500000 63.140000 53.686647 33.368750 +12566 2 0.000000 -1 2.500000 63.140000 53.686647 33.368750 12567 2 0.000000 1 2.500000 1.148000 49.709858 33.368750 12568 2 0.000000 -1 2.500000 1.148000 49.709858 33.368750 12569 2 0.000000 1 2.500000 3.444000 51.035454 36.881250 @@ -12587,7 +12587,7 @@ Atoms 12571 2 0.000000 1 2.500000 5.740000 55.012243 36.881250 12572 2 0.000000 -1 2.500000 5.740000 55.012243 36.881250 12573 2 0.000000 1 2.500000 63.140000 53.686647 40.393750 -12574 2 0.000000 -1.000000 2.500000 63.140000 53.686647 40.393750 +12574 2 0.000000 -1 2.500000 63.140000 53.686647 40.393750 12575 2 0.000000 1 2.500000 1.148000 49.709858 40.393750 12576 2 0.000000 -1 2.500000 1.148000 49.709858 40.393750 12577 2 0.000000 1 2.500000 3.444000 51.035454 43.906250 @@ -12595,7 +12595,7 @@ Atoms 12579 2 0.000000 1 2.500000 5.740000 55.012243 43.906250 12580 2 0.000000 -1 2.500000 5.740000 55.012243 43.906250 12581 2 0.000000 1 2.500000 63.140000 53.686647 47.418750 -12582 2 0.000000 -1.000000 2.500000 63.140000 53.686647 47.418750 +12582 2 0.000000 -1 2.500000 63.140000 53.686647 47.418750 12583 2 0.000000 1 2.500000 1.148000 49.709858 47.418750 12584 2 0.000000 -1 2.500000 1.148000 49.709858 47.418750 12585 2 0.000000 1 2.500000 3.444000 51.035454 50.931250 @@ -12603,7 +12603,7 @@ Atoms 12587 2 0.000000 1 2.500000 5.740000 55.012243 50.931250 12588 2 0.000000 -1 2.500000 5.740000 55.012243 50.931250 12589 2 0.000000 1 2.500000 63.140000 53.686647 54.443750 -12590 2 0.000000 -1.000000 2.500000 63.140000 53.686647 54.443750 +12590 2 0.000000 -1 2.500000 63.140000 53.686647 54.443750 12591 2 0.000000 1 2.500000 1.148000 49.709858 54.443750 12592 2 0.000000 -1 2.500000 1.148000 49.709858 54.443750 12593 2 0.000000 1 2.500000 3.444000 51.035454 57.956250 @@ -12611,7 +12611,7 @@ Atoms 12595 2 0.000000 1 2.500000 5.740000 55.012243 57.956250 12596 2 0.000000 -1 2.500000 5.740000 55.012243 57.956250 12597 2 0.000000 1 2.500000 63.140000 53.686647 61.468750 -12598 2 0.000000 -1.000000 2.500000 63.140000 53.686647 61.468750 +12598 2 0.000000 -1 2.500000 63.140000 53.686647 61.468750 12599 2 0.000000 1 2.500000 1.148000 49.709858 61.468750 12600 2 0.000000 -1 2.500000 1.148000 49.709858 61.468750 12601 2 0.000000 1 2.500000 3.444000 58.989032 1.756250 @@ -12619,7 +12619,7 @@ Atoms 12603 2 0.000000 1 2.500000 5.740000 62.965820 1.756250 12604 2 0.000000 -1 2.500000 5.740000 62.965820 1.756250 12605 2 0.000000 1 2.500000 63.140000 61.640224 5.268750 -12606 2 0.000000 -1.000000 2.500000 63.140000 61.640224 5.268750 +12606 2 0.000000 -1 2.500000 63.140000 61.640224 5.268750 12607 2 0.000000 1 2.500000 1.148000 57.663435 5.268750 12608 2 0.000000 -1 2.500000 1.148000 57.663435 5.268750 12609 2 0.000000 1 2.500000 3.444000 58.989032 8.781250 @@ -12627,7 +12627,7 @@ Atoms 12611 2 0.000000 1 2.500000 5.740000 62.965820 8.781250 12612 2 0.000000 -1 2.500000 5.740000 62.965820 8.781250 12613 2 0.000000 1 2.500000 63.140000 61.640224 12.293750 -12614 2 0.000000 -1.000000 2.500000 63.140000 61.640224 12.293750 +12614 2 0.000000 -1 2.500000 63.140000 61.640224 12.293750 12615 2 0.000000 1 2.500000 1.148000 57.663435 12.293750 12616 2 0.000000 -1 2.500000 1.148000 57.663435 12.293750 12617 2 0.000000 1 2.500000 3.444000 58.989032 15.806250 @@ -12635,7 +12635,7 @@ Atoms 12619 2 0.000000 1 2.500000 5.740000 62.965820 15.806250 12620 2 0.000000 -1 2.500000 5.740000 62.965820 15.806250 12621 2 0.000000 1 2.500000 63.140000 61.640224 19.318750 -12622 2 0.000000 -1.000000 2.500000 63.140000 61.640224 19.318750 +12622 2 0.000000 -1 2.500000 63.140000 61.640224 19.318750 12623 2 0.000000 1 2.500000 1.148000 57.663435 19.318750 12624 2 0.000000 -1 2.500000 1.148000 57.663435 19.318750 12625 2 0.000000 1 2.500000 3.444000 58.989032 22.831250 @@ -12643,7 +12643,7 @@ Atoms 12627 2 0.000000 1 2.500000 5.740000 62.965820 22.831250 12628 2 0.000000 -1 2.500000 5.740000 62.965820 22.831250 12629 2 0.000000 1 2.500000 63.140000 61.640224 26.343750 -12630 2 0.000000 -1.000000 2.500000 63.140000 61.640224 26.343750 +12630 2 0.000000 -1 2.500000 63.140000 61.640224 26.343750 12631 2 0.000000 1 2.500000 1.148000 57.663435 26.343750 12632 2 0.000000 -1 2.500000 1.148000 57.663435 26.343750 12633 2 0.000000 1 2.500000 3.444000 58.989032 29.856250 @@ -12651,7 +12651,7 @@ Atoms 12635 2 0.000000 1 2.500000 5.740000 62.965820 29.856250 12636 2 0.000000 -1 2.500000 5.740000 62.965820 29.856250 12637 2 0.000000 1 2.500000 63.140000 61.640224 33.368750 -12638 2 0.000000 -1.000000 2.500000 63.140000 61.640224 33.368750 +12638 2 0.000000 -1 2.500000 63.140000 61.640224 33.368750 12639 2 0.000000 1 2.500000 1.148000 57.663435 33.368750 12640 2 0.000000 -1 2.500000 1.148000 57.663435 33.368750 12641 2 0.000000 1 2.500000 3.444000 58.989032 36.881250 @@ -12659,7 +12659,7 @@ Atoms 12643 2 0.000000 1 2.500000 5.740000 62.965820 36.881250 12644 2 0.000000 -1 2.500000 5.740000 62.965820 36.881250 12645 2 0.000000 1 2.500000 63.140000 61.640224 40.393750 -12646 2 0.000000 -1.000000 2.500000 63.140000 61.640224 40.393750 +12646 2 0.000000 -1 2.500000 63.140000 61.640224 40.393750 12647 2 0.000000 1 2.500000 1.148000 57.663435 40.393750 12648 2 0.000000 -1 2.500000 1.148000 57.663435 40.393750 12649 2 0.000000 1 2.500000 3.444000 58.989032 43.906250 @@ -12667,7 +12667,7 @@ Atoms 12651 2 0.000000 1 2.500000 5.740000 62.965820 43.906250 12652 2 0.000000 -1 2.500000 5.740000 62.965820 43.906250 12653 2 0.000000 1 2.500000 63.140000 61.640224 47.418750 -12654 2 0.000000 -1.000000 2.500000 63.140000 61.640224 47.418750 +12654 2 0.000000 -1 2.500000 63.140000 61.640224 47.418750 12655 2 0.000000 1 2.500000 1.148000 57.663435 47.418750 12656 2 0.000000 -1 2.500000 1.148000 57.663435 47.418750 12657 2 0.000000 1 2.500000 3.444000 58.989032 50.931250 @@ -12675,7 +12675,7 @@ Atoms 12659 2 0.000000 1 2.500000 5.740000 62.965820 50.931250 12660 2 0.000000 -1 2.500000 5.740000 62.965820 50.931250 12661 2 0.000000 1 2.500000 63.140000 61.640224 54.443750 -12662 2 0.000000 -1.000000 2.500000 63.140000 61.640224 54.443750 +12662 2 0.000000 -1 2.500000 63.140000 61.640224 54.443750 12663 2 0.000000 1 2.500000 1.148000 57.663435 54.443750 12664 2 0.000000 -1 2.500000 1.148000 57.663435 54.443750 12665 2 0.000000 1 2.500000 3.444000 58.989032 57.956250 @@ -12683,7 +12683,7 @@ Atoms 12667 2 0.000000 1 2.500000 5.740000 62.965820 57.956250 12668 2 0.000000 -1 2.500000 5.740000 62.965820 57.956250 12669 2 0.000000 1 2.500000 63.140000 61.640224 61.468750 -12670 2 0.000000 -1.000000 2.500000 63.140000 61.640224 61.468750 +12670 2 0.000000 -1 2.500000 63.140000 61.640224 61.468750 12671 2 0.000000 1 2.500000 1.148000 57.663435 61.468750 12672 2 0.000000 -1 2.500000 1.148000 57.663435 61.468750 12673 2 0.000000 1 2.500000 8.036000 3.313991 1.756250 @@ -12691,7 +12691,7 @@ Atoms 12675 2 0.000000 1 2.500000 10.332000 7.290779 1.756250 12676 2 0.000000 -1 2.500000 10.332000 7.290779 1.756250 12677 2 0.000000 1 2.500000 3.444000 5.965183 5.268750 -12678 2 0.000000 -1.000000 2.500000 3.444000 5.965183 5.268750 +12678 2 0.000000 -1 2.500000 3.444000 5.965183 5.268750 12679 2 0.000000 1 2.500000 5.740000 1.988394 5.268750 12680 2 0.000000 -1 2.500000 5.740000 1.988394 5.268750 12681 2 0.000000 1 2.500000 8.036000 3.313991 8.781250 @@ -12699,7 +12699,7 @@ Atoms 12683 2 0.000000 1 2.500000 10.332000 7.290779 8.781250 12684 2 0.000000 -1 2.500000 10.332000 7.290779 8.781250 12685 2 0.000000 1 2.500000 3.444000 5.965183 12.293750 -12686 2 0.000000 -1.000000 2.500000 3.444000 5.965183 12.293750 +12686 2 0.000000 -1 2.500000 3.444000 5.965183 12.293750 12687 2 0.000000 1 2.500000 5.740000 1.988394 12.293750 12688 2 0.000000 -1 2.500000 5.740000 1.988394 12.293750 12689 2 0.000000 1 2.500000 8.036000 3.313991 15.806250 @@ -12707,7 +12707,7 @@ Atoms 12691 2 0.000000 1 2.500000 10.332000 7.290779 15.806250 12692 2 0.000000 -1 2.500000 10.332000 7.290779 15.806250 12693 2 0.000000 1 2.500000 3.444000 5.965183 19.318750 -12694 2 0.000000 -1.000000 2.500000 3.444000 5.965183 19.318750 +12694 2 0.000000 -1 2.500000 3.444000 5.965183 19.318750 12695 2 0.000000 1 2.500000 5.740000 1.988394 19.318750 12696 2 0.000000 -1 2.500000 5.740000 1.988394 19.318750 12697 2 0.000000 1 2.500000 8.036000 3.313991 22.831250 @@ -12715,7 +12715,7 @@ Atoms 12699 2 0.000000 1 2.500000 10.332000 7.290779 22.831250 12700 2 0.000000 -1 2.500000 10.332000 7.290779 22.831250 12701 2 0.000000 1 2.500000 3.444000 5.965183 26.343750 -12702 2 0.000000 -1.000000 2.500000 3.444000 5.965183 26.343750 +12702 2 0.000000 -1 2.500000 3.444000 5.965183 26.343750 12703 2 0.000000 1 2.500000 5.740000 1.988394 26.343750 12704 2 0.000000 -1 2.500000 5.740000 1.988394 26.343750 12705 2 0.000000 1 2.500000 8.036000 3.313991 29.856250 @@ -12723,7 +12723,7 @@ Atoms 12707 2 0.000000 1 2.500000 10.332000 7.290779 29.856250 12708 2 0.000000 -1 2.500000 10.332000 7.290779 29.856250 12709 2 0.000000 1 2.500000 3.444000 5.965183 33.368750 -12710 2 0.000000 -1.000000 2.500000 3.444000 5.965183 33.368750 +12710 2 0.000000 -1 2.500000 3.444000 5.965183 33.368750 12711 2 0.000000 1 2.500000 5.740000 1.988394 33.368750 12712 2 0.000000 -1 2.500000 5.740000 1.988394 33.368750 12713 2 0.000000 1 2.500000 8.036000 3.313991 36.881250 @@ -12731,7 +12731,7 @@ Atoms 12715 2 0.000000 1 2.500000 10.332000 7.290779 36.881250 12716 2 0.000000 -1 2.500000 10.332000 7.290779 36.881250 12717 2 0.000000 1 2.500000 3.444000 5.965183 40.393750 -12718 2 0.000000 -1.000000 2.500000 3.444000 5.965183 40.393750 +12718 2 0.000000 -1 2.500000 3.444000 5.965183 40.393750 12719 2 0.000000 1 2.500000 5.740000 1.988394 40.393750 12720 2 0.000000 -1 2.500000 5.740000 1.988394 40.393750 12721 2 0.000000 1 2.500000 8.036000 3.313991 43.906250 @@ -12739,7 +12739,7 @@ Atoms 12723 2 0.000000 1 2.500000 10.332000 7.290779 43.906250 12724 2 0.000000 -1 2.500000 10.332000 7.290779 43.906250 12725 2 0.000000 1 2.500000 3.444000 5.965183 47.418750 -12726 2 0.000000 -1.000000 2.500000 3.444000 5.965183 47.418750 +12726 2 0.000000 -1 2.500000 3.444000 5.965183 47.418750 12727 2 0.000000 1 2.500000 5.740000 1.988394 47.418750 12728 2 0.000000 -1 2.500000 5.740000 1.988394 47.418750 12729 2 0.000000 1 2.500000 8.036000 3.313991 50.931250 @@ -12747,7 +12747,7 @@ Atoms 12731 2 0.000000 1 2.500000 10.332000 7.290779 50.931250 12732 2 0.000000 -1 2.500000 10.332000 7.290779 50.931250 12733 2 0.000000 1 2.500000 3.444000 5.965183 54.443750 -12734 2 0.000000 -1.000000 2.500000 3.444000 5.965183 54.443750 +12734 2 0.000000 -1 2.500000 3.444000 5.965183 54.443750 12735 2 0.000000 1 2.500000 5.740000 1.988394 54.443750 12736 2 0.000000 -1 2.500000 5.740000 1.988394 54.443750 12737 2 0.000000 1 2.500000 8.036000 3.313991 57.956250 @@ -12755,7 +12755,7 @@ Atoms 12739 2 0.000000 1 2.500000 10.332000 7.290779 57.956250 12740 2 0.000000 -1 2.500000 10.332000 7.290779 57.956250 12741 2 0.000000 1 2.500000 3.444000 5.965183 61.468750 -12742 2 0.000000 -1.000000 2.500000 3.444000 5.965183 61.468750 +12742 2 0.000000 -1 2.500000 3.444000 5.965183 61.468750 12743 2 0.000000 1 2.500000 5.740000 1.988394 61.468750 12744 2 0.000000 -1 2.500000 5.740000 1.988394 61.468750 12745 2 0.000000 1 2.500000 8.036000 11.267568 1.756250 @@ -12763,7 +12763,7 @@ Atoms 12747 2 0.000000 1 2.500000 10.332000 15.244357 1.756250 12748 2 0.000000 -1 2.500000 10.332000 15.244357 1.756250 12749 2 0.000000 1 2.500000 3.444000 13.918760 5.268750 -12750 2 0.000000 -1.000000 2.500000 3.444000 13.918760 5.268750 +12750 2 0.000000 -1 2.500000 3.444000 13.918760 5.268750 12751 2 0.000000 1 2.500000 5.740000 9.941972 5.268750 12752 2 0.000000 -1 2.500000 5.740000 9.941972 5.268750 12753 2 0.000000 1 2.500000 8.036000 11.267568 8.781250 @@ -12771,7 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@@ Atoms 12835 2 0.000000 1 2.500000 10.332000 23.197934 15.806250 12836 2 0.000000 -1 2.500000 10.332000 23.197934 15.806250 12837 2 0.000000 1 2.500000 3.444000 21.872338 19.318750 -12838 2 0.000000 -1.000000 2.500000 3.444000 21.872338 19.318750 +12838 2 0.000000 -1 2.500000 3.444000 21.872338 19.318750 12839 2 0.000000 1 2.500000 5.740000 17.895549 19.318750 12840 2 0.000000 -1 2.500000 5.740000 17.895549 19.318750 12841 2 0.000000 1 2.500000 8.036000 19.221145 22.831250 @@ -12859,7 +12859,7 @@ Atoms 12843 2 0.000000 1 2.500000 10.332000 23.197934 22.831250 12844 2 0.000000 -1 2.500000 10.332000 23.197934 22.831250 12845 2 0.000000 1 2.500000 3.444000 21.872338 26.343750 -12846 2 0.000000 -1.000000 2.500000 3.444000 21.872338 26.343750 +12846 2 0.000000 -1 2.500000 3.444000 21.872338 26.343750 12847 2 0.000000 1 2.500000 5.740000 17.895549 26.343750 12848 2 0.000000 -1 2.500000 5.740000 17.895549 26.343750 12849 2 0.000000 1 2.500000 8.036000 19.221145 29.856250 @@ -12867,7 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-12883,7 +12883,7 @@ Atoms 12867 2 0.000000 1 2.500000 10.332000 23.197934 43.906250 12868 2 0.000000 -1 2.500000 10.332000 23.197934 43.906250 12869 2 0.000000 1 2.500000 3.444000 21.872338 47.418750 -12870 2 0.000000 -1.000000 2.500000 3.444000 21.872338 47.418750 +12870 2 0.000000 -1 2.500000 3.444000 21.872338 47.418750 12871 2 0.000000 1 2.500000 5.740000 17.895549 47.418750 12872 2 0.000000 -1 2.500000 5.740000 17.895549 47.418750 12873 2 0.000000 1 2.500000 8.036000 19.221145 50.931250 @@ -12891,7 +12891,7 @@ Atoms 12875 2 0.000000 1 2.500000 10.332000 23.197934 50.931250 12876 2 0.000000 -1 2.500000 10.332000 23.197934 50.931250 12877 2 0.000000 1 2.500000 3.444000 21.872338 54.443750 -12878 2 0.000000 -1.000000 2.500000 3.444000 21.872338 54.443750 +12878 2 0.000000 -1 2.500000 3.444000 21.872338 54.443750 12879 2 0.000000 1 2.500000 5.740000 17.895549 54.443750 12880 2 0.000000 -1 2.500000 5.740000 17.895549 54.443750 12881 2 0.000000 1 2.500000 8.036000 19.221145 57.956250 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-12915,7 +12915,7 @@ Atoms 12899 2 0.000000 1 2.500000 10.332000 31.151511 8.781250 12900 2 0.000000 -1 2.500000 10.332000 31.151511 8.781250 12901 2 0.000000 1 2.500000 3.444000 29.825915 12.293750 -12902 2 0.000000 -1.000000 2.500000 3.444000 29.825915 12.293750 +12902 2 0.000000 -1 2.500000 3.444000 29.825915 12.293750 12903 2 0.000000 1 2.500000 5.740000 25.849126 12.293750 12904 2 0.000000 -1 2.500000 5.740000 25.849126 12.293750 12905 2 0.000000 1 2.500000 8.036000 27.174722 15.806250 @@ -12923,7 +12923,7 @@ Atoms 12907 2 0.000000 1 2.500000 10.332000 31.151511 15.806250 12908 2 0.000000 -1 2.500000 10.332000 31.151511 15.806250 12909 2 0.000000 1 2.500000 3.444000 29.825915 19.318750 -12910 2 0.000000 -1.000000 2.500000 3.444000 29.825915 19.318750 +12910 2 0.000000 -1 2.500000 3.444000 29.825915 19.318750 12911 2 0.000000 1 2.500000 5.740000 25.849126 19.318750 12912 2 0.000000 -1 2.500000 5.740000 25.849126 19.318750 12913 2 0.000000 1 2.500000 8.036000 27.174722 22.831250 @@ -12931,7 +12931,7 @@ Atoms 12915 2 0.000000 1 2.500000 10.332000 31.151511 22.831250 12916 2 0.000000 -1 2.500000 10.332000 31.151511 22.831250 12917 2 0.000000 1 2.500000 3.444000 29.825915 26.343750 -12918 2 0.000000 -1.000000 2.500000 3.444000 29.825915 26.343750 +12918 2 0.000000 -1 2.500000 3.444000 29.825915 26.343750 12919 2 0.000000 1 2.500000 5.740000 25.849126 26.343750 12920 2 0.000000 -1 2.500000 5.740000 25.849126 26.343750 12921 2 0.000000 1 2.500000 8.036000 27.174722 29.856250 @@ -12939,7 +12939,7 @@ Atoms 12923 2 0.000000 1 2.500000 10.332000 31.151511 29.856250 12924 2 0.000000 -1 2.500000 10.332000 31.151511 29.856250 12925 2 0.000000 1 2.500000 3.444000 29.825915 33.368750 -12926 2 0.000000 -1.000000 2.500000 3.444000 29.825915 33.368750 +12926 2 0.000000 -1 2.500000 3.444000 29.825915 33.368750 12927 2 0.000000 1 2.500000 5.740000 25.849126 33.368750 12928 2 0.000000 -1 2.500000 5.740000 25.849126 33.368750 12929 2 0.000000 1 2.500000 8.036000 27.174722 36.881250 @@ -12947,7 +12947,7 @@ Atoms 12931 2 0.000000 1 2.500000 10.332000 31.151511 36.881250 12932 2 0.000000 -1 2.500000 10.332000 31.151511 36.881250 12933 2 0.000000 1 2.500000 3.444000 29.825915 40.393750 -12934 2 0.000000 -1.000000 2.500000 3.444000 29.825915 40.393750 +12934 2 0.000000 -1 2.500000 3.444000 29.825915 40.393750 12935 2 0.000000 1 2.500000 5.740000 25.849126 40.393750 12936 2 0.000000 -1 2.500000 5.740000 25.849126 40.393750 12937 2 0.000000 1 2.500000 8.036000 27.174722 43.906250 @@ -12955,7 +12955,7 @@ Atoms 12939 2 0.000000 1 2.500000 10.332000 31.151511 43.906250 12940 2 0.000000 -1 2.500000 10.332000 31.151511 43.906250 12941 2 0.000000 1 2.500000 3.444000 29.825915 47.418750 -12942 2 0.000000 -1.000000 2.500000 3.444000 29.825915 47.418750 +12942 2 0.000000 -1 2.500000 3.444000 29.825915 47.418750 12943 2 0.000000 1 2.500000 5.740000 25.849126 47.418750 12944 2 0.000000 -1 2.500000 5.740000 25.849126 47.418750 12945 2 0.000000 1 2.500000 8.036000 27.174722 50.931250 @@ -12963,7 +12963,7 @@ Atoms 12947 2 0.000000 1 2.500000 10.332000 31.151511 50.931250 12948 2 0.000000 -1 2.500000 10.332000 31.151511 50.931250 12949 2 0.000000 1 2.500000 3.444000 29.825915 54.443750 -12950 2 0.000000 -1.000000 2.500000 3.444000 29.825915 54.443750 +12950 2 0.000000 -1 2.500000 3.444000 29.825915 54.443750 12951 2 0.000000 1 2.500000 5.740000 25.849126 54.443750 12952 2 0.000000 -1 2.500000 5.740000 25.849126 54.443750 12953 2 0.000000 1 2.500000 8.036000 27.174722 57.956250 @@ -12971,7 +12971,7 @@ Atoms 12955 2 0.000000 1 2.500000 10.332000 31.151511 57.956250 12956 2 0.000000 -1 2.500000 10.332000 31.151511 57.956250 12957 2 0.000000 1 2.500000 3.444000 29.825915 61.468750 -12958 2 0.000000 -1.000000 2.500000 3.444000 29.825915 61.468750 +12958 2 0.000000 -1 2.500000 3.444000 29.825915 61.468750 12959 2 0.000000 1 2.500000 5.740000 25.849126 61.468750 12960 2 0.000000 -1 2.500000 5.740000 25.849126 61.468750 12961 2 0.000000 1 2.500000 8.036000 35.128300 1.756250 @@ -12979,7 +12979,7 @@ Atoms 12963 2 0.000000 1 2.500000 10.332000 39.105088 1.756250 12964 2 0.000000 -1 2.500000 10.332000 39.105088 1.756250 12965 2 0.000000 1 2.500000 3.444000 37.779492 5.268750 -12966 2 0.000000 -1.000000 2.500000 3.444000 37.779492 5.268750 +12966 2 0.000000 -1 2.500000 3.444000 37.779492 5.268750 12967 2 0.000000 1 2.500000 5.740000 33.802704 5.268750 12968 2 0.000000 -1 2.500000 5.740000 33.802704 5.268750 12969 2 0.000000 1 2.500000 8.036000 35.128300 8.781250 @@ -12987,7 +12987,7 @@ Atoms 12971 2 0.000000 1 2.500000 10.332000 39.105088 8.781250 12972 2 0.000000 -1 2.500000 10.332000 39.105088 8.781250 12973 2 0.000000 1 2.500000 3.444000 37.779492 12.293750 -12974 2 0.000000 -1.000000 2.500000 3.444000 37.779492 12.293750 +12974 2 0.000000 -1 2.500000 3.444000 37.779492 12.293750 12975 2 0.000000 1 2.500000 5.740000 33.802704 12.293750 12976 2 0.000000 -1 2.500000 5.740000 33.802704 12.293750 12977 2 0.000000 1 2.500000 8.036000 35.128300 15.806250 @@ -12995,7 +12995,7 @@ Atoms 12979 2 0.000000 1 2.500000 10.332000 39.105088 15.806250 12980 2 0.000000 -1 2.500000 10.332000 39.105088 15.806250 12981 2 0.000000 1 2.500000 3.444000 37.779492 19.318750 -12982 2 0.000000 -1.000000 2.500000 3.444000 37.779492 19.318750 +12982 2 0.000000 -1 2.500000 3.444000 37.779492 19.318750 12983 2 0.000000 1 2.500000 5.740000 33.802704 19.318750 12984 2 0.000000 -1 2.500000 5.740000 33.802704 19.318750 12985 2 0.000000 1 2.500000 8.036000 35.128300 22.831250 @@ -13003,7 +13003,7 @@ Atoms 12987 2 0.000000 1 2.500000 10.332000 39.105088 22.831250 12988 2 0.000000 -1 2.500000 10.332000 39.105088 22.831250 12989 2 0.000000 1 2.500000 3.444000 37.779492 26.343750 -12990 2 0.000000 -1.000000 2.500000 3.444000 37.779492 26.343750 +12990 2 0.000000 -1 2.500000 3.444000 37.779492 26.343750 12991 2 0.000000 1 2.500000 5.740000 33.802704 26.343750 12992 2 0.000000 -1 2.500000 5.740000 33.802704 26.343750 12993 2 0.000000 1 2.500000 8.036000 35.128300 29.856250 @@ -13011,7 +13011,7 @@ Atoms 12995 2 0.000000 1 2.500000 10.332000 39.105088 29.856250 12996 2 0.000000 -1 2.500000 10.332000 39.105088 29.856250 12997 2 0.000000 1 2.500000 3.444000 37.779492 33.368750 -12998 2 0.000000 -1.000000 2.500000 3.444000 37.779492 33.368750 +12998 2 0.000000 -1 2.500000 3.444000 37.779492 33.368750 12999 2 0.000000 1 2.500000 5.740000 33.802704 33.368750 13000 2 0.000000 -1 2.500000 5.740000 33.802704 33.368750 13001 2 0.000000 1 2.500000 8.036000 35.128300 36.881250 @@ -13019,7 +13019,7 @@ Atoms 13003 2 0.000000 1 2.500000 10.332000 39.105088 36.881250 13004 2 0.000000 -1 2.500000 10.332000 39.105088 36.881250 13005 2 0.000000 1 2.500000 3.444000 37.779492 40.393750 -13006 2 0.000000 -1.000000 2.500000 3.444000 37.779492 40.393750 +13006 2 0.000000 -1 2.500000 3.444000 37.779492 40.393750 13007 2 0.000000 1 2.500000 5.740000 33.802704 40.393750 13008 2 0.000000 -1 2.500000 5.740000 33.802704 40.393750 13009 2 0.000000 1 2.500000 8.036000 35.128300 43.906250 @@ -13027,7 +13027,7 @@ Atoms 13011 2 0.000000 1 2.500000 10.332000 39.105088 43.906250 13012 2 0.000000 -1 2.500000 10.332000 39.105088 43.906250 13013 2 0.000000 1 2.500000 3.444000 37.779492 47.418750 -13014 2 0.000000 -1.000000 2.500000 3.444000 37.779492 47.418750 +13014 2 0.000000 -1 2.500000 3.444000 37.779492 47.418750 13015 2 0.000000 1 2.500000 5.740000 33.802704 47.418750 13016 2 0.000000 -1 2.500000 5.740000 33.802704 47.418750 13017 2 0.000000 1 2.500000 8.036000 35.128300 50.931250 @@ -13035,7 +13035,7 @@ Atoms 13019 2 0.000000 1 2.500000 10.332000 39.105088 50.931250 13020 2 0.000000 -1 2.500000 10.332000 39.105088 50.931250 13021 2 0.000000 1 2.500000 3.444000 37.779492 54.443750 -13022 2 0.000000 -1.000000 2.500000 3.444000 37.779492 54.443750 +13022 2 0.000000 -1 2.500000 3.444000 37.779492 54.443750 13023 2 0.000000 1 2.500000 5.740000 33.802704 54.443750 13024 2 0.000000 -1 2.500000 5.740000 33.802704 54.443750 13025 2 0.000000 1 2.500000 8.036000 35.128300 57.956250 @@ -13043,7 +13043,7 @@ Atoms 13027 2 0.000000 1 2.500000 10.332000 39.105088 57.956250 13028 2 0.000000 -1 2.500000 10.332000 39.105088 57.956250 13029 2 0.000000 1 2.500000 3.444000 37.779492 61.468750 -13030 2 0.000000 -1.000000 2.500000 3.444000 37.779492 61.468750 +13030 2 0.000000 -1 2.500000 3.444000 37.779492 61.468750 13031 2 0.000000 1 2.500000 5.740000 33.802704 61.468750 13032 2 0.000000 -1 2.500000 5.740000 33.802704 61.468750 13033 2 0.000000 1 2.500000 8.036000 43.081877 1.756250 @@ -13051,7 +13051,7 @@ Atoms 13035 2 0.000000 1 2.500000 10.332000 47.058666 1.756250 13036 2 0.000000 -1 2.500000 10.332000 47.058666 1.756250 13037 2 0.000000 1 2.500000 3.444000 45.733070 5.268750 -13038 2 0.000000 -1.000000 2.500000 3.444000 45.733070 5.268750 +13038 2 0.000000 -1 2.500000 3.444000 45.733070 5.268750 13039 2 0.000000 1 2.500000 5.740000 41.756281 5.268750 13040 2 0.000000 -1 2.500000 5.740000 41.756281 5.268750 13041 2 0.000000 1 2.500000 8.036000 43.081877 8.781250 @@ -13059,7 +13059,7 @@ Atoms 13043 2 0.000000 1 2.500000 10.332000 47.058666 8.781250 13044 2 0.000000 -1 2.500000 10.332000 47.058666 8.781250 13045 2 0.000000 1 2.500000 3.444000 45.733070 12.293750 -13046 2 0.000000 -1.000000 2.500000 3.444000 45.733070 12.293750 +13046 2 0.000000 -1 2.500000 3.444000 45.733070 12.293750 13047 2 0.000000 1 2.500000 5.740000 41.756281 12.293750 13048 2 0.000000 -1 2.500000 5.740000 41.756281 12.293750 13049 2 0.000000 1 2.500000 8.036000 43.081877 15.806250 @@ -13067,7 +13067,7 @@ Atoms 13051 2 0.000000 1 2.500000 10.332000 47.058666 15.806250 13052 2 0.000000 -1 2.500000 10.332000 47.058666 15.806250 13053 2 0.000000 1 2.500000 3.444000 45.733070 19.318750 -13054 2 0.000000 -1.000000 2.500000 3.444000 45.733070 19.318750 +13054 2 0.000000 -1 2.500000 3.444000 45.733070 19.318750 13055 2 0.000000 1 2.500000 5.740000 41.756281 19.318750 13056 2 0.000000 -1 2.500000 5.740000 41.756281 19.318750 13057 2 0.000000 1 2.500000 8.036000 43.081877 22.831250 @@ -13075,7 +13075,7 @@ Atoms 13059 2 0.000000 1 2.500000 10.332000 47.058666 22.831250 13060 2 0.000000 -1 2.500000 10.332000 47.058666 22.831250 13061 2 0.000000 1 2.500000 3.444000 45.733070 26.343750 -13062 2 0.000000 -1.000000 2.500000 3.444000 45.733070 26.343750 +13062 2 0.000000 -1 2.500000 3.444000 45.733070 26.343750 13063 2 0.000000 1 2.500000 5.740000 41.756281 26.343750 13064 2 0.000000 -1 2.500000 5.740000 41.756281 26.343750 13065 2 0.000000 1 2.500000 8.036000 43.081877 29.856250 @@ -13083,7 +13083,7 @@ Atoms 13067 2 0.000000 1 2.500000 10.332000 47.058666 29.856250 13068 2 0.000000 -1 2.500000 10.332000 47.058666 29.856250 13069 2 0.000000 1 2.500000 3.444000 45.733070 33.368750 -13070 2 0.000000 -1.000000 2.500000 3.444000 45.733070 33.368750 +13070 2 0.000000 -1 2.500000 3.444000 45.733070 33.368750 13071 2 0.000000 1 2.500000 5.740000 41.756281 33.368750 13072 2 0.000000 -1 2.500000 5.740000 41.756281 33.368750 13073 2 0.000000 1 2.500000 8.036000 43.081877 36.881250 @@ -13091,7 +13091,7 @@ Atoms 13075 2 0.000000 1 2.500000 10.332000 47.058666 36.881250 13076 2 0.000000 -1 2.500000 10.332000 47.058666 36.881250 13077 2 0.000000 1 2.500000 3.444000 45.733070 40.393750 -13078 2 0.000000 -1.000000 2.500000 3.444000 45.733070 40.393750 +13078 2 0.000000 -1 2.500000 3.444000 45.733070 40.393750 13079 2 0.000000 1 2.500000 5.740000 41.756281 40.393750 13080 2 0.000000 -1 2.500000 5.740000 41.756281 40.393750 13081 2 0.000000 1 2.500000 8.036000 43.081877 43.906250 @@ -13099,7 +13099,7 @@ Atoms 13083 2 0.000000 1 2.500000 10.332000 47.058666 43.906250 13084 2 0.000000 -1 2.500000 10.332000 47.058666 43.906250 13085 2 0.000000 1 2.500000 3.444000 45.733070 47.418750 -13086 2 0.000000 -1.000000 2.500000 3.444000 45.733070 47.418750 +13086 2 0.000000 -1 2.500000 3.444000 45.733070 47.418750 13087 2 0.000000 1 2.500000 5.740000 41.756281 47.418750 13088 2 0.000000 -1 2.500000 5.740000 41.756281 47.418750 13089 2 0.000000 1 2.500000 8.036000 43.081877 50.931250 @@ -13107,7 +13107,7 @@ Atoms 13091 2 0.000000 1 2.500000 10.332000 47.058666 50.931250 13092 2 0.000000 -1 2.500000 10.332000 47.058666 50.931250 13093 2 0.000000 1 2.500000 3.444000 45.733070 54.443750 -13094 2 0.000000 -1.000000 2.500000 3.444000 45.733070 54.443750 +13094 2 0.000000 -1 2.500000 3.444000 45.733070 54.443750 13095 2 0.000000 1 2.500000 5.740000 41.756281 54.443750 13096 2 0.000000 -1 2.500000 5.740000 41.756281 54.443750 13097 2 0.000000 1 2.500000 8.036000 43.081877 57.956250 @@ -13115,7 +13115,7 @@ Atoms 13099 2 0.000000 1 2.500000 10.332000 47.058666 57.956250 13100 2 0.000000 -1 2.500000 10.332000 47.058666 57.956250 13101 2 0.000000 1 2.500000 3.444000 45.733070 61.468750 -13102 2 0.000000 -1.000000 2.500000 3.444000 45.733070 61.468750 +13102 2 0.000000 -1 2.500000 3.444000 45.733070 61.468750 13103 2 0.000000 1 2.500000 5.740000 41.756281 61.468750 13104 2 0.000000 -1 2.500000 5.740000 41.756281 61.468750 13105 2 0.000000 1 2.500000 8.036000 51.035454 1.756250 @@ -13123,7 +13123,7 @@ Atoms 13107 2 0.000000 1 2.500000 10.332000 55.012243 1.756250 13108 2 0.000000 -1 2.500000 10.332000 55.012243 1.756250 13109 2 0.000000 1 2.500000 3.444000 53.686647 5.268750 -13110 2 0.000000 -1.000000 2.500000 3.444000 53.686647 5.268750 +13110 2 0.000000 -1 2.500000 3.444000 53.686647 5.268750 13111 2 0.000000 1 2.500000 5.740000 49.709858 5.268750 13112 2 0.000000 -1 2.500000 5.740000 49.709858 5.268750 13113 2 0.000000 1 2.500000 8.036000 51.035454 8.781250 @@ -13131,7 +13131,7 @@ Atoms 13115 2 0.000000 1 2.500000 10.332000 55.012243 8.781250 13116 2 0.000000 -1 2.500000 10.332000 55.012243 8.781250 13117 2 0.000000 1 2.500000 3.444000 53.686647 12.293750 -13118 2 0.000000 -1.000000 2.500000 3.444000 53.686647 12.293750 +13118 2 0.000000 -1 2.500000 3.444000 53.686647 12.293750 13119 2 0.000000 1 2.500000 5.740000 49.709858 12.293750 13120 2 0.000000 -1 2.500000 5.740000 49.709858 12.293750 13121 2 0.000000 1 2.500000 8.036000 51.035454 15.806250 @@ -13139,7 +13139,7 @@ Atoms 13123 2 0.000000 1 2.500000 10.332000 55.012243 15.806250 13124 2 0.000000 -1 2.500000 10.332000 55.012243 15.806250 13125 2 0.000000 1 2.500000 3.444000 53.686647 19.318750 -13126 2 0.000000 -1.000000 2.500000 3.444000 53.686647 19.318750 +13126 2 0.000000 -1 2.500000 3.444000 53.686647 19.318750 13127 2 0.000000 1 2.500000 5.740000 49.709858 19.318750 13128 2 0.000000 -1 2.500000 5.740000 49.709858 19.318750 13129 2 0.000000 1 2.500000 8.036000 51.035454 22.831250 @@ -13147,7 +13147,7 @@ Atoms 13131 2 0.000000 1 2.500000 10.332000 55.012243 22.831250 13132 2 0.000000 -1 2.500000 10.332000 55.012243 22.831250 13133 2 0.000000 1 2.500000 3.444000 53.686647 26.343750 -13134 2 0.000000 -1.000000 2.500000 3.444000 53.686647 26.343750 +13134 2 0.000000 -1 2.500000 3.444000 53.686647 26.343750 13135 2 0.000000 1 2.500000 5.740000 49.709858 26.343750 13136 2 0.000000 -1 2.500000 5.740000 49.709858 26.343750 13137 2 0.000000 1 2.500000 8.036000 51.035454 29.856250 @@ -13155,7 +13155,7 @@ Atoms 13139 2 0.000000 1 2.500000 10.332000 55.012243 29.856250 13140 2 0.000000 -1 2.500000 10.332000 55.012243 29.856250 13141 2 0.000000 1 2.500000 3.444000 53.686647 33.368750 -13142 2 0.000000 -1.000000 2.500000 3.444000 53.686647 33.368750 +13142 2 0.000000 -1 2.500000 3.444000 53.686647 33.368750 13143 2 0.000000 1 2.500000 5.740000 49.709858 33.368750 13144 2 0.000000 -1 2.500000 5.740000 49.709858 33.368750 13145 2 0.000000 1 2.500000 8.036000 51.035454 36.881250 @@ -13163,7 +13163,7 @@ Atoms 13147 2 0.000000 1 2.500000 10.332000 55.012243 36.881250 13148 2 0.000000 -1 2.500000 10.332000 55.012243 36.881250 13149 2 0.000000 1 2.500000 3.444000 53.686647 40.393750 -13150 2 0.000000 -1.000000 2.500000 3.444000 53.686647 40.393750 +13150 2 0.000000 -1 2.500000 3.444000 53.686647 40.393750 13151 2 0.000000 1 2.500000 5.740000 49.709858 40.393750 13152 2 0.000000 -1 2.500000 5.740000 49.709858 40.393750 13153 2 0.000000 1 2.500000 8.036000 51.035454 43.906250 @@ -13171,7 +13171,7 @@ Atoms 13155 2 0.000000 1 2.500000 10.332000 55.012243 43.906250 13156 2 0.000000 -1 2.500000 10.332000 55.012243 43.906250 13157 2 0.000000 1 2.500000 3.444000 53.686647 47.418750 -13158 2 0.000000 -1.000000 2.500000 3.444000 53.686647 47.418750 +13158 2 0.000000 -1 2.500000 3.444000 53.686647 47.418750 13159 2 0.000000 1 2.500000 5.740000 49.709858 47.418750 13160 2 0.000000 -1 2.500000 5.740000 49.709858 47.418750 13161 2 0.000000 1 2.500000 8.036000 51.035454 50.931250 @@ -13179,7 +13179,7 @@ Atoms 13163 2 0.000000 1 2.500000 10.332000 55.012243 50.931250 13164 2 0.000000 -1 2.500000 10.332000 55.012243 50.931250 13165 2 0.000000 1 2.500000 3.444000 53.686647 54.443750 -13166 2 0.000000 -1.000000 2.500000 3.444000 53.686647 54.443750 +13166 2 0.000000 -1 2.500000 3.444000 53.686647 54.443750 13167 2 0.000000 1 2.500000 5.740000 49.709858 54.443750 13168 2 0.000000 -1 2.500000 5.740000 49.709858 54.443750 13169 2 0.000000 1 2.500000 8.036000 51.035454 57.956250 @@ -13187,7 +13187,7 @@ Atoms 13171 2 0.000000 1 2.500000 10.332000 55.012243 57.956250 13172 2 0.000000 -1 2.500000 10.332000 55.012243 57.956250 13173 2 0.000000 1 2.500000 3.444000 53.686647 61.468750 -13174 2 0.000000 -1.000000 2.500000 3.444000 53.686647 61.468750 +13174 2 0.000000 -1 2.500000 3.444000 53.686647 61.468750 13175 2 0.000000 1 2.500000 5.740000 49.709858 61.468750 13176 2 0.000000 -1 2.500000 5.740000 49.709858 61.468750 13177 2 0.000000 1 2.500000 8.036000 58.989032 1.756250 @@ -13195,7 +13195,7 @@ Atoms 13179 2 0.000000 1 2.500000 10.332000 62.965820 1.756250 13180 2 0.000000 -1 2.500000 10.332000 62.965820 1.756250 13181 2 0.000000 1 2.500000 3.444000 61.640224 5.268750 -13182 2 0.000000 -1.000000 2.500000 3.444000 61.640224 5.268750 +13182 2 0.000000 -1 2.500000 3.444000 61.640224 5.268750 13183 2 0.000000 1 2.500000 5.740000 57.663435 5.268750 13184 2 0.000000 -1 2.500000 5.740000 57.663435 5.268750 13185 2 0.000000 1 2.500000 8.036000 58.989032 8.781250 @@ -13203,7 +13203,7 @@ Atoms 13187 2 0.000000 1 2.500000 10.332000 62.965820 8.781250 13188 2 0.000000 -1 2.500000 10.332000 62.965820 8.781250 13189 2 0.000000 1 2.500000 3.444000 61.640224 12.293750 -13190 2 0.000000 -1.000000 2.500000 3.444000 61.640224 12.293750 +13190 2 0.000000 -1 2.500000 3.444000 61.640224 12.293750 13191 2 0.000000 1 2.500000 5.740000 57.663435 12.293750 13192 2 0.000000 -1 2.500000 5.740000 57.663435 12.293750 13193 2 0.000000 1 2.500000 8.036000 58.989032 15.806250 @@ -13211,7 +13211,7 @@ Atoms 13195 2 0.000000 1 2.500000 10.332000 62.965820 15.806250 13196 2 0.000000 -1 2.500000 10.332000 62.965820 15.806250 13197 2 0.000000 1 2.500000 3.444000 61.640224 19.318750 -13198 2 0.000000 -1.000000 2.500000 3.444000 61.640224 19.318750 +13198 2 0.000000 -1 2.500000 3.444000 61.640224 19.318750 13199 2 0.000000 1 2.500000 5.740000 57.663435 19.318750 13200 2 0.000000 -1 2.500000 5.740000 57.663435 19.318750 13201 2 0.000000 1 2.500000 8.036000 58.989032 22.831250 @@ -13219,7 +13219,7 @@ Atoms 13203 2 0.000000 1 2.500000 10.332000 62.965820 22.831250 13204 2 0.000000 -1 2.500000 10.332000 62.965820 22.831250 13205 2 0.000000 1 2.500000 3.444000 61.640224 26.343750 -13206 2 0.000000 -1.000000 2.500000 3.444000 61.640224 26.343750 +13206 2 0.000000 -1 2.500000 3.444000 61.640224 26.343750 13207 2 0.000000 1 2.500000 5.740000 57.663435 26.343750 13208 2 0.000000 -1 2.500000 5.740000 57.663435 26.343750 13209 2 0.000000 1 2.500000 8.036000 58.989032 29.856250 @@ -13227,7 +13227,7 @@ Atoms 13211 2 0.000000 1 2.500000 10.332000 62.965820 29.856250 13212 2 0.000000 -1 2.500000 10.332000 62.965820 29.856250 13213 2 0.000000 1 2.500000 3.444000 61.640224 33.368750 -13214 2 0.000000 -1.000000 2.500000 3.444000 61.640224 33.368750 +13214 2 0.000000 -1 2.500000 3.444000 61.640224 33.368750 13215 2 0.000000 1 2.500000 5.740000 57.663435 33.368750 13216 2 0.000000 -1 2.500000 5.740000 57.663435 33.368750 13217 2 0.000000 1 2.500000 8.036000 58.989032 36.881250 @@ -13235,7 +13235,7 @@ Atoms 13219 2 0.000000 1 2.500000 10.332000 62.965820 36.881250 13220 2 0.000000 -1 2.500000 10.332000 62.965820 36.881250 13221 2 0.000000 1 2.500000 3.444000 61.640224 40.393750 -13222 2 0.000000 -1.000000 2.500000 3.444000 61.640224 40.393750 +13222 2 0.000000 -1 2.500000 3.444000 61.640224 40.393750 13223 2 0.000000 1 2.500000 5.740000 57.663435 40.393750 13224 2 0.000000 -1 2.500000 5.740000 57.663435 40.393750 13225 2 0.000000 1 2.500000 8.036000 58.989032 43.906250 @@ -13243,7 +13243,7 @@ Atoms 13227 2 0.000000 1 2.500000 10.332000 62.965820 43.906250 13228 2 0.000000 -1 2.500000 10.332000 62.965820 43.906250 13229 2 0.000000 1 2.500000 3.444000 61.640224 47.418750 -13230 2 0.000000 -1.000000 2.500000 3.444000 61.640224 47.418750 +13230 2 0.000000 -1 2.500000 3.444000 61.640224 47.418750 13231 2 0.000000 1 2.500000 5.740000 57.663435 47.418750 13232 2 0.000000 -1 2.500000 5.740000 57.663435 47.418750 13233 2 0.000000 1 2.500000 8.036000 58.989032 50.931250 @@ -13251,7 +13251,7 @@ Atoms 13235 2 0.000000 1 2.500000 10.332000 62.965820 50.931250 13236 2 0.000000 -1 2.500000 10.332000 62.965820 50.931250 13237 2 0.000000 1 2.500000 3.444000 61.640224 54.443750 -13238 2 0.000000 -1.000000 2.500000 3.444000 61.640224 54.443750 +13238 2 0.000000 -1 2.500000 3.444000 61.640224 54.443750 13239 2 0.000000 1 2.500000 5.740000 57.663435 54.443750 13240 2 0.000000 -1 2.500000 5.740000 57.663435 54.443750 13241 2 0.000000 1 2.500000 8.036000 58.989032 57.956250 @@ -13259,7 +13259,7 @@ Atoms 13243 2 0.000000 1 2.500000 10.332000 62.965820 57.956250 13244 2 0.000000 -1 2.500000 10.332000 62.965820 57.956250 13245 2 0.000000 1 2.500000 3.444000 61.640224 61.468750 -13246 2 0.000000 -1.000000 2.500000 3.444000 61.640224 61.468750 +13246 2 0.000000 -1 2.500000 3.444000 61.640224 61.468750 13247 2 0.000000 1 2.500000 5.740000 57.663435 61.468750 13248 2 0.000000 -1 2.500000 5.740000 57.663435 61.468750 13249 2 0.000000 1 2.500000 12.628000 3.313991 1.756250 @@ -13267,7 +13267,7 @@ Atoms 13251 2 0.000000 1 2.500000 14.924000 7.290779 1.756250 13252 2 0.000000 -1 2.500000 14.924000 7.290779 1.756250 13253 2 0.000000 1 2.500000 8.036000 5.965183 5.268750 -13254 2 0.000000 -1.000000 2.500000 8.036000 5.965183 5.268750 +13254 2 0.000000 -1 2.500000 8.036000 5.965183 5.268750 13255 2 0.000000 1 2.500000 10.332000 1.988394 5.268750 13256 2 0.000000 -1 2.500000 10.332000 1.988394 5.268750 13257 2 0.000000 1 2.500000 12.628000 3.313991 8.781250 @@ -13275,7 +13275,7 @@ Atoms 13259 2 0.000000 1 2.500000 14.924000 7.290779 8.781250 13260 2 0.000000 -1 2.500000 14.924000 7.290779 8.781250 13261 2 0.000000 1 2.500000 8.036000 5.965183 12.293750 -13262 2 0.000000 -1.000000 2.500000 8.036000 5.965183 12.293750 +13262 2 0.000000 -1 2.500000 8.036000 5.965183 12.293750 13263 2 0.000000 1 2.500000 10.332000 1.988394 12.293750 13264 2 0.000000 -1 2.500000 10.332000 1.988394 12.293750 13265 2 0.000000 1 2.500000 12.628000 3.313991 15.806250 @@ -13283,7 +13283,7 @@ Atoms 13267 2 0.000000 1 2.500000 14.924000 7.290779 15.806250 13268 2 0.000000 -1 2.500000 14.924000 7.290779 15.806250 13269 2 0.000000 1 2.500000 8.036000 5.965183 19.318750 -13270 2 0.000000 -1.000000 2.500000 8.036000 5.965183 19.318750 +13270 2 0.000000 -1 2.500000 8.036000 5.965183 19.318750 13271 2 0.000000 1 2.500000 10.332000 1.988394 19.318750 13272 2 0.000000 -1 2.500000 10.332000 1.988394 19.318750 13273 2 0.000000 1 2.500000 12.628000 3.313991 22.831250 @@ -13291,7 +13291,7 @@ Atoms 13275 2 0.000000 1 2.500000 14.924000 7.290779 22.831250 13276 2 0.000000 -1 2.500000 14.924000 7.290779 22.831250 13277 2 0.000000 1 2.500000 8.036000 5.965183 26.343750 -13278 2 0.000000 -1.000000 2.500000 8.036000 5.965183 26.343750 +13278 2 0.000000 -1 2.500000 8.036000 5.965183 26.343750 13279 2 0.000000 1 2.500000 10.332000 1.988394 26.343750 13280 2 0.000000 -1 2.500000 10.332000 1.988394 26.343750 13281 2 0.000000 1 2.500000 12.628000 3.313991 29.856250 @@ -13299,7 +13299,7 @@ Atoms 13283 2 0.000000 1 2.500000 14.924000 7.290779 29.856250 13284 2 0.000000 -1 2.500000 14.924000 7.290779 29.856250 13285 2 0.000000 1 2.500000 8.036000 5.965183 33.368750 -13286 2 0.000000 -1.000000 2.500000 8.036000 5.965183 33.368750 +13286 2 0.000000 -1 2.500000 8.036000 5.965183 33.368750 13287 2 0.000000 1 2.500000 10.332000 1.988394 33.368750 13288 2 0.000000 -1 2.500000 10.332000 1.988394 33.368750 13289 2 0.000000 1 2.500000 12.628000 3.313991 36.881250 @@ -13307,7 +13307,7 @@ Atoms 13291 2 0.000000 1 2.500000 14.924000 7.290779 36.881250 13292 2 0.000000 -1 2.500000 14.924000 7.290779 36.881250 13293 2 0.000000 1 2.500000 8.036000 5.965183 40.393750 -13294 2 0.000000 -1.000000 2.500000 8.036000 5.965183 40.393750 +13294 2 0.000000 -1 2.500000 8.036000 5.965183 40.393750 13295 2 0.000000 1 2.500000 10.332000 1.988394 40.393750 13296 2 0.000000 -1 2.500000 10.332000 1.988394 40.393750 13297 2 0.000000 1 2.500000 12.628000 3.313991 43.906250 @@ -13315,7 +13315,7 @@ Atoms 13299 2 0.000000 1 2.500000 14.924000 7.290779 43.906250 13300 2 0.000000 -1 2.500000 14.924000 7.290779 43.906250 13301 2 0.000000 1 2.500000 8.036000 5.965183 47.418750 -13302 2 0.000000 -1.000000 2.500000 8.036000 5.965183 47.418750 +13302 2 0.000000 -1 2.500000 8.036000 5.965183 47.418750 13303 2 0.000000 1 2.500000 10.332000 1.988394 47.418750 13304 2 0.000000 -1 2.500000 10.332000 1.988394 47.418750 13305 2 0.000000 1 2.500000 12.628000 3.313991 50.931250 @@ -13323,7 +13323,7 @@ Atoms 13307 2 0.000000 1 2.500000 14.924000 7.290779 50.931250 13308 2 0.000000 -1 2.500000 14.924000 7.290779 50.931250 13309 2 0.000000 1 2.500000 8.036000 5.965183 54.443750 -13310 2 0.000000 -1.000000 2.500000 8.036000 5.965183 54.443750 +13310 2 0.000000 -1 2.500000 8.036000 5.965183 54.443750 13311 2 0.000000 1 2.500000 10.332000 1.988394 54.443750 13312 2 0.000000 -1 2.500000 10.332000 1.988394 54.443750 13313 2 0.000000 1 2.500000 12.628000 3.313991 57.956250 @@ -13331,7 +13331,7 @@ Atoms 13315 2 0.000000 1 2.500000 14.924000 7.290779 57.956250 13316 2 0.000000 -1 2.500000 14.924000 7.290779 57.956250 13317 2 0.000000 1 2.500000 8.036000 5.965183 61.468750 -13318 2 0.000000 -1.000000 2.500000 8.036000 5.965183 61.468750 +13318 2 0.000000 -1 2.500000 8.036000 5.965183 61.468750 13319 2 0.000000 1 2.500000 10.332000 1.988394 61.468750 13320 2 0.000000 -1 2.500000 10.332000 1.988394 61.468750 13321 2 0.000000 1 2.500000 12.628000 11.267568 1.756250 @@ -13339,7 +13339,7 @@ Atoms 13323 2 0.000000 1 2.500000 14.924000 15.244357 1.756250 13324 2 0.000000 -1 2.500000 14.924000 15.244357 1.756250 13325 2 0.000000 1 2.500000 8.036000 13.918760 5.268750 -13326 2 0.000000 -1.000000 2.500000 8.036000 13.918760 5.268750 +13326 2 0.000000 -1 2.500000 8.036000 13.918760 5.268750 13327 2 0.000000 1 2.500000 10.332000 9.941972 5.268750 13328 2 0.000000 -1 2.500000 10.332000 9.941972 5.268750 13329 2 0.000000 1 2.500000 12.628000 11.267568 8.781250 @@ -13347,7 +13347,7 @@ Atoms 13331 2 0.000000 1 2.500000 14.924000 15.244357 8.781250 13332 2 0.000000 -1 2.500000 14.924000 15.244357 8.781250 13333 2 0.000000 1 2.500000 8.036000 13.918760 12.293750 -13334 2 0.000000 -1.000000 2.500000 8.036000 13.918760 12.293750 +13334 2 0.000000 -1 2.500000 8.036000 13.918760 12.293750 13335 2 0.000000 1 2.500000 10.332000 9.941972 12.293750 13336 2 0.000000 -1 2.500000 10.332000 9.941972 12.293750 13337 2 0.000000 1 2.500000 12.628000 11.267568 15.806250 @@ -13355,7 +13355,7 @@ Atoms 13339 2 0.000000 1 2.500000 14.924000 15.244357 15.806250 13340 2 0.000000 -1 2.500000 14.924000 15.244357 15.806250 13341 2 0.000000 1 2.500000 8.036000 13.918760 19.318750 -13342 2 0.000000 -1.000000 2.500000 8.036000 13.918760 19.318750 +13342 2 0.000000 -1 2.500000 8.036000 13.918760 19.318750 13343 2 0.000000 1 2.500000 10.332000 9.941972 19.318750 13344 2 0.000000 -1 2.500000 10.332000 9.941972 19.318750 13345 2 0.000000 1 2.500000 12.628000 11.267568 22.831250 @@ -13363,7 +13363,7 @@ Atoms 13347 2 0.000000 1 2.500000 14.924000 15.244357 22.831250 13348 2 0.000000 -1 2.500000 14.924000 15.244357 22.831250 13349 2 0.000000 1 2.500000 8.036000 13.918760 26.343750 -13350 2 0.000000 -1.000000 2.500000 8.036000 13.918760 26.343750 +13350 2 0.000000 -1 2.500000 8.036000 13.918760 26.343750 13351 2 0.000000 1 2.500000 10.332000 9.941972 26.343750 13352 2 0.000000 -1 2.500000 10.332000 9.941972 26.343750 13353 2 0.000000 1 2.500000 12.628000 11.267568 29.856250 @@ -13371,7 +13371,7 @@ Atoms 13355 2 0.000000 1 2.500000 14.924000 15.244357 29.856250 13356 2 0.000000 -1 2.500000 14.924000 15.244357 29.856250 13357 2 0.000000 1 2.500000 8.036000 13.918760 33.368750 -13358 2 0.000000 -1.000000 2.500000 8.036000 13.918760 33.368750 +13358 2 0.000000 -1 2.500000 8.036000 13.918760 33.368750 13359 2 0.000000 1 2.500000 10.332000 9.941972 33.368750 13360 2 0.000000 -1 2.500000 10.332000 9.941972 33.368750 13361 2 0.000000 1 2.500000 12.628000 11.267568 36.881250 @@ -13379,7 +13379,7 @@ Atoms 13363 2 0.000000 1 2.500000 14.924000 15.244357 36.881250 13364 2 0.000000 -1 2.500000 14.924000 15.244357 36.881250 13365 2 0.000000 1 2.500000 8.036000 13.918760 40.393750 -13366 2 0.000000 -1.000000 2.500000 8.036000 13.918760 40.393750 +13366 2 0.000000 -1 2.500000 8.036000 13.918760 40.393750 13367 2 0.000000 1 2.500000 10.332000 9.941972 40.393750 13368 2 0.000000 -1 2.500000 10.332000 9.941972 40.393750 13369 2 0.000000 1 2.500000 12.628000 11.267568 43.906250 @@ -13387,7 +13387,7 @@ Atoms 13371 2 0.000000 1 2.500000 14.924000 15.244357 43.906250 13372 2 0.000000 -1 2.500000 14.924000 15.244357 43.906250 13373 2 0.000000 1 2.500000 8.036000 13.918760 47.418750 -13374 2 0.000000 -1.000000 2.500000 8.036000 13.918760 47.418750 +13374 2 0.000000 -1 2.500000 8.036000 13.918760 47.418750 13375 2 0.000000 1 2.500000 10.332000 9.941972 47.418750 13376 2 0.000000 -1 2.500000 10.332000 9.941972 47.418750 13377 2 0.000000 1 2.500000 12.628000 11.267568 50.931250 @@ -13395,7 +13395,7 @@ Atoms 13379 2 0.000000 1 2.500000 14.924000 15.244357 50.931250 13380 2 0.000000 -1 2.500000 14.924000 15.244357 50.931250 13381 2 0.000000 1 2.500000 8.036000 13.918760 54.443750 -13382 2 0.000000 -1.000000 2.500000 8.036000 13.918760 54.443750 +13382 2 0.000000 -1 2.500000 8.036000 13.918760 54.443750 13383 2 0.000000 1 2.500000 10.332000 9.941972 54.443750 13384 2 0.000000 -1 2.500000 10.332000 9.941972 54.443750 13385 2 0.000000 1 2.500000 12.628000 11.267568 57.956250 @@ -13403,7 +13403,7 @@ Atoms 13387 2 0.000000 1 2.500000 14.924000 15.244357 57.956250 13388 2 0.000000 -1 2.500000 14.924000 15.244357 57.956250 13389 2 0.000000 1 2.500000 8.036000 13.918760 61.468750 -13390 2 0.000000 -1.000000 2.500000 8.036000 13.918760 61.468750 +13390 2 0.000000 -1 2.500000 8.036000 13.918760 61.468750 13391 2 0.000000 1 2.500000 10.332000 9.941972 61.468750 13392 2 0.000000 -1 2.500000 10.332000 9.941972 61.468750 13393 2 0.000000 1 2.500000 12.628000 19.221145 1.756250 @@ -13411,7 +13411,7 @@ Atoms 13395 2 0.000000 1 2.500000 14.924000 23.197934 1.756250 13396 2 0.000000 -1 2.500000 14.924000 23.197934 1.756250 13397 2 0.000000 1 2.500000 8.036000 21.872338 5.268750 -13398 2 0.000000 -1.000000 2.500000 8.036000 21.872338 5.268750 +13398 2 0.000000 -1 2.500000 8.036000 21.872338 5.268750 13399 2 0.000000 1 2.500000 10.332000 17.895549 5.268750 13400 2 0.000000 -1 2.500000 10.332000 17.895549 5.268750 13401 2 0.000000 1 2.500000 12.628000 19.221145 8.781250 @@ -13419,7 +13419,7 @@ Atoms 13403 2 0.000000 1 2.500000 14.924000 23.197934 8.781250 13404 2 0.000000 -1 2.500000 14.924000 23.197934 8.781250 13405 2 0.000000 1 2.500000 8.036000 21.872338 12.293750 -13406 2 0.000000 -1.000000 2.500000 8.036000 21.872338 12.293750 +13406 2 0.000000 -1 2.500000 8.036000 21.872338 12.293750 13407 2 0.000000 1 2.500000 10.332000 17.895549 12.293750 13408 2 0.000000 -1 2.500000 10.332000 17.895549 12.293750 13409 2 0.000000 1 2.500000 12.628000 19.221145 15.806250 @@ -13427,7 +13427,7 @@ Atoms 13411 2 0.000000 1 2.500000 14.924000 23.197934 15.806250 13412 2 0.000000 -1 2.500000 14.924000 23.197934 15.806250 13413 2 0.000000 1 2.500000 8.036000 21.872338 19.318750 -13414 2 0.000000 -1.000000 2.500000 8.036000 21.872338 19.318750 +13414 2 0.000000 -1 2.500000 8.036000 21.872338 19.318750 13415 2 0.000000 1 2.500000 10.332000 17.895549 19.318750 13416 2 0.000000 -1 2.500000 10.332000 17.895549 19.318750 13417 2 0.000000 1 2.500000 12.628000 19.221145 22.831250 @@ -13435,7 +13435,7 @@ Atoms 13419 2 0.000000 1 2.500000 14.924000 23.197934 22.831250 13420 2 0.000000 -1 2.500000 14.924000 23.197934 22.831250 13421 2 0.000000 1 2.500000 8.036000 21.872338 26.343750 -13422 2 0.000000 -1.000000 2.500000 8.036000 21.872338 26.343750 +13422 2 0.000000 -1 2.500000 8.036000 21.872338 26.343750 13423 2 0.000000 1 2.500000 10.332000 17.895549 26.343750 13424 2 0.000000 -1 2.500000 10.332000 17.895549 26.343750 13425 2 0.000000 1 2.500000 12.628000 19.221145 29.856250 @@ -13443,7 +13443,7 @@ Atoms 13427 2 0.000000 1 2.500000 14.924000 23.197934 29.856250 13428 2 0.000000 -1 2.500000 14.924000 23.197934 29.856250 13429 2 0.000000 1 2.500000 8.036000 21.872338 33.368750 -13430 2 0.000000 -1.000000 2.500000 8.036000 21.872338 33.368750 +13430 2 0.000000 -1 2.500000 8.036000 21.872338 33.368750 13431 2 0.000000 1 2.500000 10.332000 17.895549 33.368750 13432 2 0.000000 -1 2.500000 10.332000 17.895549 33.368750 13433 2 0.000000 1 2.500000 12.628000 19.221145 36.881250 @@ -13451,7 +13451,7 @@ Atoms 13435 2 0.000000 1 2.500000 14.924000 23.197934 36.881250 13436 2 0.000000 -1 2.500000 14.924000 23.197934 36.881250 13437 2 0.000000 1 2.500000 8.036000 21.872338 40.393750 -13438 2 0.000000 -1.000000 2.500000 8.036000 21.872338 40.393750 +13438 2 0.000000 -1 2.500000 8.036000 21.872338 40.393750 13439 2 0.000000 1 2.500000 10.332000 17.895549 40.393750 13440 2 0.000000 -1 2.500000 10.332000 17.895549 40.393750 13441 2 0.000000 1 2.500000 12.628000 19.221145 43.906250 @@ -13459,7 +13459,7 @@ Atoms 13443 2 0.000000 1 2.500000 14.924000 23.197934 43.906250 13444 2 0.000000 -1 2.500000 14.924000 23.197934 43.906250 13445 2 0.000000 1 2.500000 8.036000 21.872338 47.418750 -13446 2 0.000000 -1.000000 2.500000 8.036000 21.872338 47.418750 +13446 2 0.000000 -1 2.500000 8.036000 21.872338 47.418750 13447 2 0.000000 1 2.500000 10.332000 17.895549 47.418750 13448 2 0.000000 -1 2.500000 10.332000 17.895549 47.418750 13449 2 0.000000 1 2.500000 12.628000 19.221145 50.931250 @@ -13467,7 +13467,7 @@ Atoms 13451 2 0.000000 1 2.500000 14.924000 23.197934 50.931250 13452 2 0.000000 -1 2.500000 14.924000 23.197934 50.931250 13453 2 0.000000 1 2.500000 8.036000 21.872338 54.443750 -13454 2 0.000000 -1.000000 2.500000 8.036000 21.872338 54.443750 +13454 2 0.000000 -1 2.500000 8.036000 21.872338 54.443750 13455 2 0.000000 1 2.500000 10.332000 17.895549 54.443750 13456 2 0.000000 -1 2.500000 10.332000 17.895549 54.443750 13457 2 0.000000 1 2.500000 12.628000 19.221145 57.956250 @@ -13475,7 +13475,7 @@ Atoms 13459 2 0.000000 1 2.500000 14.924000 23.197934 57.956250 13460 2 0.000000 -1 2.500000 14.924000 23.197934 57.956250 13461 2 0.000000 1 2.500000 8.036000 21.872338 61.468750 -13462 2 0.000000 -1.000000 2.500000 8.036000 21.872338 61.468750 +13462 2 0.000000 -1 2.500000 8.036000 21.872338 61.468750 13463 2 0.000000 1 2.500000 10.332000 17.895549 61.468750 13464 2 0.000000 -1 2.500000 10.332000 17.895549 61.468750 13465 2 0.000000 1 2.500000 12.628000 27.174722 1.756250 @@ -13483,7 +13483,7 @@ Atoms 13467 2 0.000000 1 2.500000 14.924000 31.151511 1.756250 13468 2 0.000000 -1 2.500000 14.924000 31.151511 1.756250 13469 2 0.000000 1 2.500000 8.036000 29.825915 5.268750 -13470 2 0.000000 -1.000000 2.500000 8.036000 29.825915 5.268750 +13470 2 0.000000 -1 2.500000 8.036000 29.825915 5.268750 13471 2 0.000000 1 2.500000 10.332000 25.849126 5.268750 13472 2 0.000000 -1 2.500000 10.332000 25.849126 5.268750 13473 2 0.000000 1 2.500000 12.628000 27.174722 8.781250 @@ -13491,7 +13491,7 @@ Atoms 13475 2 0.000000 1 2.500000 14.924000 31.151511 8.781250 13476 2 0.000000 -1 2.500000 14.924000 31.151511 8.781250 13477 2 0.000000 1 2.500000 8.036000 29.825915 12.293750 -13478 2 0.000000 -1.000000 2.500000 8.036000 29.825915 12.293750 +13478 2 0.000000 -1 2.500000 8.036000 29.825915 12.293750 13479 2 0.000000 1 2.500000 10.332000 25.849126 12.293750 13480 2 0.000000 -1 2.500000 10.332000 25.849126 12.293750 13481 2 0.000000 1 2.500000 12.628000 27.174722 15.806250 @@ -13499,7 +13499,7 @@ Atoms 13483 2 0.000000 1 2.500000 14.924000 31.151511 15.806250 13484 2 0.000000 -1 2.500000 14.924000 31.151511 15.806250 13485 2 0.000000 1 2.500000 8.036000 29.825915 19.318750 -13486 2 0.000000 -1.000000 2.500000 8.036000 29.825915 19.318750 +13486 2 0.000000 -1 2.500000 8.036000 29.825915 19.318750 13487 2 0.000000 1 2.500000 10.332000 25.849126 19.318750 13488 2 0.000000 -1 2.500000 10.332000 25.849126 19.318750 13489 2 0.000000 1 2.500000 12.628000 27.174722 22.831250 @@ -13507,7 +13507,7 @@ Atoms 13491 2 0.000000 1 2.500000 14.924000 31.151511 22.831250 13492 2 0.000000 -1 2.500000 14.924000 31.151511 22.831250 13493 2 0.000000 1 2.500000 8.036000 29.825915 26.343750 -13494 2 0.000000 -1.000000 2.500000 8.036000 29.825915 26.343750 +13494 2 0.000000 -1 2.500000 8.036000 29.825915 26.343750 13495 2 0.000000 1 2.500000 10.332000 25.849126 26.343750 13496 2 0.000000 -1 2.500000 10.332000 25.849126 26.343750 13497 2 0.000000 1 2.500000 12.628000 27.174722 29.856250 @@ -13515,7 +13515,7 @@ Atoms 13499 2 0.000000 1 2.500000 14.924000 31.151511 29.856250 13500 2 0.000000 -1 2.500000 14.924000 31.151511 29.856250 13501 2 0.000000 1 2.500000 8.036000 29.825915 33.368750 -13502 2 0.000000 -1.000000 2.500000 8.036000 29.825915 33.368750 +13502 2 0.000000 -1 2.500000 8.036000 29.825915 33.368750 13503 2 0.000000 1 2.500000 10.332000 25.849126 33.368750 13504 2 0.000000 -1 2.500000 10.332000 25.849126 33.368750 13505 2 0.000000 1 2.500000 12.628000 27.174722 36.881250 @@ -13523,7 +13523,7 @@ Atoms 13507 2 0.000000 1 2.500000 14.924000 31.151511 36.881250 13508 2 0.000000 -1 2.500000 14.924000 31.151511 36.881250 13509 2 0.000000 1 2.500000 8.036000 29.825915 40.393750 -13510 2 0.000000 -1.000000 2.500000 8.036000 29.825915 40.393750 +13510 2 0.000000 -1 2.500000 8.036000 29.825915 40.393750 13511 2 0.000000 1 2.500000 10.332000 25.849126 40.393750 13512 2 0.000000 -1 2.500000 10.332000 25.849126 40.393750 13513 2 0.000000 1 2.500000 12.628000 27.174722 43.906250 @@ -13531,7 +13531,7 @@ Atoms 13515 2 0.000000 1 2.500000 14.924000 31.151511 43.906250 13516 2 0.000000 -1 2.500000 14.924000 31.151511 43.906250 13517 2 0.000000 1 2.500000 8.036000 29.825915 47.418750 -13518 2 0.000000 -1.000000 2.500000 8.036000 29.825915 47.418750 +13518 2 0.000000 -1 2.500000 8.036000 29.825915 47.418750 13519 2 0.000000 1 2.500000 10.332000 25.849126 47.418750 13520 2 0.000000 -1 2.500000 10.332000 25.849126 47.418750 13521 2 0.000000 1 2.500000 12.628000 27.174722 50.931250 @@ -13539,7 +13539,7 @@ Atoms 13523 2 0.000000 1 2.500000 14.924000 31.151511 50.931250 13524 2 0.000000 -1 2.500000 14.924000 31.151511 50.931250 13525 2 0.000000 1 2.500000 8.036000 29.825915 54.443750 -13526 2 0.000000 -1.000000 2.500000 8.036000 29.825915 54.443750 +13526 2 0.000000 -1 2.500000 8.036000 29.825915 54.443750 13527 2 0.000000 1 2.500000 10.332000 25.849126 54.443750 13528 2 0.000000 -1 2.500000 10.332000 25.849126 54.443750 13529 2 0.000000 1 2.500000 12.628000 27.174722 57.956250 @@ -13547,7 +13547,7 @@ Atoms 13531 2 0.000000 1 2.500000 14.924000 31.151511 57.956250 13532 2 0.000000 -1 2.500000 14.924000 31.151511 57.956250 13533 2 0.000000 1 2.500000 8.036000 29.825915 61.468750 -13534 2 0.000000 -1.000000 2.500000 8.036000 29.825915 61.468750 +13534 2 0.000000 -1 2.500000 8.036000 29.825915 61.468750 13535 2 0.000000 1 2.500000 10.332000 25.849126 61.468750 13536 2 0.000000 -1 2.500000 10.332000 25.849126 61.468750 13537 2 0.000000 1 2.500000 12.628000 35.128300 1.756250 @@ -13555,7 +13555,7 @@ Atoms 13539 2 0.000000 1 2.500000 14.924000 39.105088 1.756250 13540 2 0.000000 -1 2.500000 14.924000 39.105088 1.756250 13541 2 0.000000 1 2.500000 8.036000 37.779492 5.268750 -13542 2 0.000000 -1.000000 2.500000 8.036000 37.779492 5.268750 +13542 2 0.000000 -1 2.500000 8.036000 37.779492 5.268750 13543 2 0.000000 1 2.500000 10.332000 33.802704 5.268750 13544 2 0.000000 -1 2.500000 10.332000 33.802704 5.268750 13545 2 0.000000 1 2.500000 12.628000 35.128300 8.781250 @@ -13563,7 +13563,7 @@ Atoms 13547 2 0.000000 1 2.500000 14.924000 39.105088 8.781250 13548 2 0.000000 -1 2.500000 14.924000 39.105088 8.781250 13549 2 0.000000 1 2.500000 8.036000 37.779492 12.293750 -13550 2 0.000000 -1.000000 2.500000 8.036000 37.779492 12.293750 +13550 2 0.000000 -1 2.500000 8.036000 37.779492 12.293750 13551 2 0.000000 1 2.500000 10.332000 33.802704 12.293750 13552 2 0.000000 -1 2.500000 10.332000 33.802704 12.293750 13553 2 0.000000 1 2.500000 12.628000 35.128300 15.806250 @@ -13571,7 +13571,7 @@ Atoms 13555 2 0.000000 1 2.500000 14.924000 39.105088 15.806250 13556 2 0.000000 -1 2.500000 14.924000 39.105088 15.806250 13557 2 0.000000 1 2.500000 8.036000 37.779492 19.318750 -13558 2 0.000000 -1.000000 2.500000 8.036000 37.779492 19.318750 +13558 2 0.000000 -1 2.500000 8.036000 37.779492 19.318750 13559 2 0.000000 1 2.500000 10.332000 33.802704 19.318750 13560 2 0.000000 -1 2.500000 10.332000 33.802704 19.318750 13561 2 0.000000 1 2.500000 12.628000 35.128300 22.831250 @@ -13579,7 +13579,7 @@ Atoms 13563 2 0.000000 1 2.500000 14.924000 39.105088 22.831250 13564 2 0.000000 -1 2.500000 14.924000 39.105088 22.831250 13565 2 0.000000 1 2.500000 8.036000 37.779492 26.343750 -13566 2 0.000000 -1.000000 2.500000 8.036000 37.779492 26.343750 +13566 2 0.000000 -1 2.500000 8.036000 37.779492 26.343750 13567 2 0.000000 1 2.500000 10.332000 33.802704 26.343750 13568 2 0.000000 -1 2.500000 10.332000 33.802704 26.343750 13569 2 0.000000 1 2.500000 12.628000 35.128300 29.856250 @@ -13587,7 +13587,7 @@ Atoms 13571 2 0.000000 1 2.500000 14.924000 39.105088 29.856250 13572 2 0.000000 -1 2.500000 14.924000 39.105088 29.856250 13573 2 0.000000 1 2.500000 8.036000 37.779492 33.368750 -13574 2 0.000000 -1.000000 2.500000 8.036000 37.779492 33.368750 +13574 2 0.000000 -1 2.500000 8.036000 37.779492 33.368750 13575 2 0.000000 1 2.500000 10.332000 33.802704 33.368750 13576 2 0.000000 -1 2.500000 10.332000 33.802704 33.368750 13577 2 0.000000 1 2.500000 12.628000 35.128300 36.881250 @@ -13595,7 +13595,7 @@ Atoms 13579 2 0.000000 1 2.500000 14.924000 39.105088 36.881250 13580 2 0.000000 -1 2.500000 14.924000 39.105088 36.881250 13581 2 0.000000 1 2.500000 8.036000 37.779492 40.393750 -13582 2 0.000000 -1.000000 2.500000 8.036000 37.779492 40.393750 +13582 2 0.000000 -1 2.500000 8.036000 37.779492 40.393750 13583 2 0.000000 1 2.500000 10.332000 33.802704 40.393750 13584 2 0.000000 -1 2.500000 10.332000 33.802704 40.393750 13585 2 0.000000 1 2.500000 12.628000 35.128300 43.906250 @@ -13603,7 +13603,7 @@ Atoms 13587 2 0.000000 1 2.500000 14.924000 39.105088 43.906250 13588 2 0.000000 -1 2.500000 14.924000 39.105088 43.906250 13589 2 0.000000 1 2.500000 8.036000 37.779492 47.418750 -13590 2 0.000000 -1.000000 2.500000 8.036000 37.779492 47.418750 +13590 2 0.000000 -1 2.500000 8.036000 37.779492 47.418750 13591 2 0.000000 1 2.500000 10.332000 33.802704 47.418750 13592 2 0.000000 -1 2.500000 10.332000 33.802704 47.418750 13593 2 0.000000 1 2.500000 12.628000 35.128300 50.931250 @@ -13611,7 +13611,7 @@ Atoms 13595 2 0.000000 1 2.500000 14.924000 39.105088 50.931250 13596 2 0.000000 -1 2.500000 14.924000 39.105088 50.931250 13597 2 0.000000 1 2.500000 8.036000 37.779492 54.443750 -13598 2 0.000000 -1.000000 2.500000 8.036000 37.779492 54.443750 +13598 2 0.000000 -1 2.500000 8.036000 37.779492 54.443750 13599 2 0.000000 1 2.500000 10.332000 33.802704 54.443750 13600 2 0.000000 -1 2.500000 10.332000 33.802704 54.443750 13601 2 0.000000 1 2.500000 12.628000 35.128300 57.956250 @@ -13619,7 +13619,7 @@ Atoms 13603 2 0.000000 1 2.500000 14.924000 39.105088 57.956250 13604 2 0.000000 -1 2.500000 14.924000 39.105088 57.956250 13605 2 0.000000 1 2.500000 8.036000 37.779492 61.468750 -13606 2 0.000000 -1.000000 2.500000 8.036000 37.779492 61.468750 +13606 2 0.000000 -1 2.500000 8.036000 37.779492 61.468750 13607 2 0.000000 1 2.500000 10.332000 33.802704 61.468750 13608 2 0.000000 -1 2.500000 10.332000 33.802704 61.468750 13609 2 0.000000 1 2.500000 12.628000 43.081877 1.756250 @@ -13627,7 +13627,7 @@ Atoms 13611 2 0.000000 1 2.500000 14.924000 47.058666 1.756250 13612 2 0.000000 -1 2.500000 14.924000 47.058666 1.756250 13613 2 0.000000 1 2.500000 8.036000 45.733070 5.268750 -13614 2 0.000000 -1.000000 2.500000 8.036000 45.733070 5.268750 +13614 2 0.000000 -1 2.500000 8.036000 45.733070 5.268750 13615 2 0.000000 1 2.500000 10.332000 41.756281 5.268750 13616 2 0.000000 -1 2.500000 10.332000 41.756281 5.268750 13617 2 0.000000 1 2.500000 12.628000 43.081877 8.781250 @@ -13635,7 +13635,7 @@ Atoms 13619 2 0.000000 1 2.500000 14.924000 47.058666 8.781250 13620 2 0.000000 -1 2.500000 14.924000 47.058666 8.781250 13621 2 0.000000 1 2.500000 8.036000 45.733070 12.293750 -13622 2 0.000000 -1.000000 2.500000 8.036000 45.733070 12.293750 +13622 2 0.000000 -1 2.500000 8.036000 45.733070 12.293750 13623 2 0.000000 1 2.500000 10.332000 41.756281 12.293750 13624 2 0.000000 -1 2.500000 10.332000 41.756281 12.293750 13625 2 0.000000 1 2.500000 12.628000 43.081877 15.806250 @@ -13643,7 +13643,7 @@ Atoms 13627 2 0.000000 1 2.500000 14.924000 47.058666 15.806250 13628 2 0.000000 -1 2.500000 14.924000 47.058666 15.806250 13629 2 0.000000 1 2.500000 8.036000 45.733070 19.318750 -13630 2 0.000000 -1.000000 2.500000 8.036000 45.733070 19.318750 +13630 2 0.000000 -1 2.500000 8.036000 45.733070 19.318750 13631 2 0.000000 1 2.500000 10.332000 41.756281 19.318750 13632 2 0.000000 -1 2.500000 10.332000 41.756281 19.318750 13633 2 0.000000 1 2.500000 12.628000 43.081877 22.831250 @@ -13651,7 +13651,7 @@ Atoms 13635 2 0.000000 1 2.500000 14.924000 47.058666 22.831250 13636 2 0.000000 -1 2.500000 14.924000 47.058666 22.831250 13637 2 0.000000 1 2.500000 8.036000 45.733070 26.343750 -13638 2 0.000000 -1.000000 2.500000 8.036000 45.733070 26.343750 +13638 2 0.000000 -1 2.500000 8.036000 45.733070 26.343750 13639 2 0.000000 1 2.500000 10.332000 41.756281 26.343750 13640 2 0.000000 -1 2.500000 10.332000 41.756281 26.343750 13641 2 0.000000 1 2.500000 12.628000 43.081877 29.856250 @@ -13659,7 +13659,7 @@ Atoms 13643 2 0.000000 1 2.500000 14.924000 47.058666 29.856250 13644 2 0.000000 -1 2.500000 14.924000 47.058666 29.856250 13645 2 0.000000 1 2.500000 8.036000 45.733070 33.368750 -13646 2 0.000000 -1.000000 2.500000 8.036000 45.733070 33.368750 +13646 2 0.000000 -1 2.500000 8.036000 45.733070 33.368750 13647 2 0.000000 1 2.500000 10.332000 41.756281 33.368750 13648 2 0.000000 -1 2.500000 10.332000 41.756281 33.368750 13649 2 0.000000 1 2.500000 12.628000 43.081877 36.881250 @@ -13667,7 +13667,7 @@ Atoms 13651 2 0.000000 1 2.500000 14.924000 47.058666 36.881250 13652 2 0.000000 -1 2.500000 14.924000 47.058666 36.881250 13653 2 0.000000 1 2.500000 8.036000 45.733070 40.393750 -13654 2 0.000000 -1.000000 2.500000 8.036000 45.733070 40.393750 +13654 2 0.000000 -1 2.500000 8.036000 45.733070 40.393750 13655 2 0.000000 1 2.500000 10.332000 41.756281 40.393750 13656 2 0.000000 -1 2.500000 10.332000 41.756281 40.393750 13657 2 0.000000 1 2.500000 12.628000 43.081877 43.906250 @@ -13675,7 +13675,7 @@ Atoms 13659 2 0.000000 1 2.500000 14.924000 47.058666 43.906250 13660 2 0.000000 -1 2.500000 14.924000 47.058666 43.906250 13661 2 0.000000 1 2.500000 8.036000 45.733070 47.418750 -13662 2 0.000000 -1.000000 2.500000 8.036000 45.733070 47.418750 +13662 2 0.000000 -1 2.500000 8.036000 45.733070 47.418750 13663 2 0.000000 1 2.500000 10.332000 41.756281 47.418750 13664 2 0.000000 -1 2.500000 10.332000 41.756281 47.418750 13665 2 0.000000 1 2.500000 12.628000 43.081877 50.931250 @@ -13683,7 +13683,7 @@ Atoms 13667 2 0.000000 1 2.500000 14.924000 47.058666 50.931250 13668 2 0.000000 -1 2.500000 14.924000 47.058666 50.931250 13669 2 0.000000 1 2.500000 8.036000 45.733070 54.443750 -13670 2 0.000000 -1.000000 2.500000 8.036000 45.733070 54.443750 +13670 2 0.000000 -1 2.500000 8.036000 45.733070 54.443750 13671 2 0.000000 1 2.500000 10.332000 41.756281 54.443750 13672 2 0.000000 -1 2.500000 10.332000 41.756281 54.443750 13673 2 0.000000 1 2.500000 12.628000 43.081877 57.956250 @@ -13691,7 +13691,7 @@ Atoms 13675 2 0.000000 1 2.500000 14.924000 47.058666 57.956250 13676 2 0.000000 -1 2.500000 14.924000 47.058666 57.956250 13677 2 0.000000 1 2.500000 8.036000 45.733070 61.468750 -13678 2 0.000000 -1.000000 2.500000 8.036000 45.733070 61.468750 +13678 2 0.000000 -1 2.500000 8.036000 45.733070 61.468750 13679 2 0.000000 1 2.500000 10.332000 41.756281 61.468750 13680 2 0.000000 -1 2.500000 10.332000 41.756281 61.468750 13681 2 0.000000 1 2.500000 12.628000 51.035454 1.756250 @@ -13699,7 +13699,7 @@ Atoms 13683 2 0.000000 1 2.500000 14.924000 55.012243 1.756250 13684 2 0.000000 -1 2.500000 14.924000 55.012243 1.756250 13685 2 0.000000 1 2.500000 8.036000 53.686647 5.268750 -13686 2 0.000000 -1.000000 2.500000 8.036000 53.686647 5.268750 +13686 2 0.000000 -1 2.500000 8.036000 53.686647 5.268750 13687 2 0.000000 1 2.500000 10.332000 49.709858 5.268750 13688 2 0.000000 -1 2.500000 10.332000 49.709858 5.268750 13689 2 0.000000 1 2.500000 12.628000 51.035454 8.781250 @@ -13707,7 +13707,7 @@ Atoms 13691 2 0.000000 1 2.500000 14.924000 55.012243 8.781250 13692 2 0.000000 -1 2.500000 14.924000 55.012243 8.781250 13693 2 0.000000 1 2.500000 8.036000 53.686647 12.293750 -13694 2 0.000000 -1.000000 2.500000 8.036000 53.686647 12.293750 +13694 2 0.000000 -1 2.500000 8.036000 53.686647 12.293750 13695 2 0.000000 1 2.500000 10.332000 49.709858 12.293750 13696 2 0.000000 -1 2.500000 10.332000 49.709858 12.293750 13697 2 0.000000 1 2.500000 12.628000 51.035454 15.806250 @@ -13715,7 +13715,7 @@ Atoms 13699 2 0.000000 1 2.500000 14.924000 55.012243 15.806250 13700 2 0.000000 -1 2.500000 14.924000 55.012243 15.806250 13701 2 0.000000 1 2.500000 8.036000 53.686647 19.318750 -13702 2 0.000000 -1.000000 2.500000 8.036000 53.686647 19.318750 +13702 2 0.000000 -1 2.500000 8.036000 53.686647 19.318750 13703 2 0.000000 1 2.500000 10.332000 49.709858 19.318750 13704 2 0.000000 -1 2.500000 10.332000 49.709858 19.318750 13705 2 0.000000 1 2.500000 12.628000 51.035454 22.831250 @@ -13723,7 +13723,7 @@ Atoms 13707 2 0.000000 1 2.500000 14.924000 55.012243 22.831250 13708 2 0.000000 -1 2.500000 14.924000 55.012243 22.831250 13709 2 0.000000 1 2.500000 8.036000 53.686647 26.343750 -13710 2 0.000000 -1.000000 2.500000 8.036000 53.686647 26.343750 +13710 2 0.000000 -1 2.500000 8.036000 53.686647 26.343750 13711 2 0.000000 1 2.500000 10.332000 49.709858 26.343750 13712 2 0.000000 -1 2.500000 10.332000 49.709858 26.343750 13713 2 0.000000 1 2.500000 12.628000 51.035454 29.856250 @@ -13731,7 +13731,7 @@ Atoms 13715 2 0.000000 1 2.500000 14.924000 55.012243 29.856250 13716 2 0.000000 -1 2.500000 14.924000 55.012243 29.856250 13717 2 0.000000 1 2.500000 8.036000 53.686647 33.368750 -13718 2 0.000000 -1.000000 2.500000 8.036000 53.686647 33.368750 +13718 2 0.000000 -1 2.500000 8.036000 53.686647 33.368750 13719 2 0.000000 1 2.500000 10.332000 49.709858 33.368750 13720 2 0.000000 -1 2.500000 10.332000 49.709858 33.368750 13721 2 0.000000 1 2.500000 12.628000 51.035454 36.881250 @@ -13739,7 +13739,7 @@ Atoms 13723 2 0.000000 1 2.500000 14.924000 55.012243 36.881250 13724 2 0.000000 -1 2.500000 14.924000 55.012243 36.881250 13725 2 0.000000 1 2.500000 8.036000 53.686647 40.393750 -13726 2 0.000000 -1.000000 2.500000 8.036000 53.686647 40.393750 +13726 2 0.000000 -1 2.500000 8.036000 53.686647 40.393750 13727 2 0.000000 1 2.500000 10.332000 49.709858 40.393750 13728 2 0.000000 -1 2.500000 10.332000 49.709858 40.393750 13729 2 0.000000 1 2.500000 12.628000 51.035454 43.906250 @@ -13747,7 +13747,7 @@ Atoms 13731 2 0.000000 1 2.500000 14.924000 55.012243 43.906250 13732 2 0.000000 -1 2.500000 14.924000 55.012243 43.906250 13733 2 0.000000 1 2.500000 8.036000 53.686647 47.418750 -13734 2 0.000000 -1.000000 2.500000 8.036000 53.686647 47.418750 +13734 2 0.000000 -1 2.500000 8.036000 53.686647 47.418750 13735 2 0.000000 1 2.500000 10.332000 49.709858 47.418750 13736 2 0.000000 -1 2.500000 10.332000 49.709858 47.418750 13737 2 0.000000 1 2.500000 12.628000 51.035454 50.931250 @@ -13755,7 +13755,7 @@ Atoms 13739 2 0.000000 1 2.500000 14.924000 55.012243 50.931250 13740 2 0.000000 -1 2.500000 14.924000 55.012243 50.931250 13741 2 0.000000 1 2.500000 8.036000 53.686647 54.443750 -13742 2 0.000000 -1.000000 2.500000 8.036000 53.686647 54.443750 +13742 2 0.000000 -1 2.500000 8.036000 53.686647 54.443750 13743 2 0.000000 1 2.500000 10.332000 49.709858 54.443750 13744 2 0.000000 -1 2.500000 10.332000 49.709858 54.443750 13745 2 0.000000 1 2.500000 12.628000 51.035454 57.956250 @@ -13763,7 +13763,7 @@ Atoms 13747 2 0.000000 1 2.500000 14.924000 55.012243 57.956250 13748 2 0.000000 -1 2.500000 14.924000 55.012243 57.956250 13749 2 0.000000 1 2.500000 8.036000 53.686647 61.468750 -13750 2 0.000000 -1.000000 2.500000 8.036000 53.686647 61.468750 +13750 2 0.000000 -1 2.500000 8.036000 53.686647 61.468750 13751 2 0.000000 1 2.500000 10.332000 49.709858 61.468750 13752 2 0.000000 -1 2.500000 10.332000 49.709858 61.468750 13753 2 0.000000 1 2.500000 12.628000 58.989032 1.756250 @@ -13771,7 +13771,7 @@ Atoms 13755 2 0.000000 1 2.500000 14.924000 62.965820 1.756250 13756 2 0.000000 -1 2.500000 14.924000 62.965820 1.756250 13757 2 0.000000 1 2.500000 8.036000 61.640224 5.268750 -13758 2 0.000000 -1.000000 2.500000 8.036000 61.640224 5.268750 +13758 2 0.000000 -1 2.500000 8.036000 61.640224 5.268750 13759 2 0.000000 1 2.500000 10.332000 57.663435 5.268750 13760 2 0.000000 -1 2.500000 10.332000 57.663435 5.268750 13761 2 0.000000 1 2.500000 12.628000 58.989032 8.781250 @@ -13779,7 +13779,7 @@ Atoms 13763 2 0.000000 1 2.500000 14.924000 62.965820 8.781250 13764 2 0.000000 -1 2.500000 14.924000 62.965820 8.781250 13765 2 0.000000 1 2.500000 8.036000 61.640224 12.293750 -13766 2 0.000000 -1.000000 2.500000 8.036000 61.640224 12.293750 +13766 2 0.000000 -1 2.500000 8.036000 61.640224 12.293750 13767 2 0.000000 1 2.500000 10.332000 57.663435 12.293750 13768 2 0.000000 -1 2.500000 10.332000 57.663435 12.293750 13769 2 0.000000 1 2.500000 12.628000 58.989032 15.806250 @@ -13787,7 +13787,7 @@ Atoms 13771 2 0.000000 1 2.500000 14.924000 62.965820 15.806250 13772 2 0.000000 -1 2.500000 14.924000 62.965820 15.806250 13773 2 0.000000 1 2.500000 8.036000 61.640224 19.318750 -13774 2 0.000000 -1.000000 2.500000 8.036000 61.640224 19.318750 +13774 2 0.000000 -1 2.500000 8.036000 61.640224 19.318750 13775 2 0.000000 1 2.500000 10.332000 57.663435 19.318750 13776 2 0.000000 -1 2.500000 10.332000 57.663435 19.318750 13777 2 0.000000 1 2.500000 12.628000 58.989032 22.831250 @@ -13795,7 +13795,7 @@ Atoms 13779 2 0.000000 1 2.500000 14.924000 62.965820 22.831250 13780 2 0.000000 -1 2.500000 14.924000 62.965820 22.831250 13781 2 0.000000 1 2.500000 8.036000 61.640224 26.343750 -13782 2 0.000000 -1.000000 2.500000 8.036000 61.640224 26.343750 +13782 2 0.000000 -1 2.500000 8.036000 61.640224 26.343750 13783 2 0.000000 1 2.500000 10.332000 57.663435 26.343750 13784 2 0.000000 -1 2.500000 10.332000 57.663435 26.343750 13785 2 0.000000 1 2.500000 12.628000 58.989032 29.856250 @@ -13803,7 +13803,7 @@ Atoms 13787 2 0.000000 1 2.500000 14.924000 62.965820 29.856250 13788 2 0.000000 -1 2.500000 14.924000 62.965820 29.856250 13789 2 0.000000 1 2.500000 8.036000 61.640224 33.368750 -13790 2 0.000000 -1.000000 2.500000 8.036000 61.640224 33.368750 +13790 2 0.000000 -1 2.500000 8.036000 61.640224 33.368750 13791 2 0.000000 1 2.500000 10.332000 57.663435 33.368750 13792 2 0.000000 -1 2.500000 10.332000 57.663435 33.368750 13793 2 0.000000 1 2.500000 12.628000 58.989032 36.881250 @@ -13811,7 +13811,7 @@ Atoms 13795 2 0.000000 1 2.500000 14.924000 62.965820 36.881250 13796 2 0.000000 -1 2.500000 14.924000 62.965820 36.881250 13797 2 0.000000 1 2.500000 8.036000 61.640224 40.393750 -13798 2 0.000000 -1.000000 2.500000 8.036000 61.640224 40.393750 +13798 2 0.000000 -1 2.500000 8.036000 61.640224 40.393750 13799 2 0.000000 1 2.500000 10.332000 57.663435 40.393750 13800 2 0.000000 -1 2.500000 10.332000 57.663435 40.393750 13801 2 0.000000 1 2.500000 12.628000 58.989032 43.906250 @@ -13819,7 +13819,7 @@ Atoms 13803 2 0.000000 1 2.500000 14.924000 62.965820 43.906250 13804 2 0.000000 -1 2.500000 14.924000 62.965820 43.906250 13805 2 0.000000 1 2.500000 8.036000 61.640224 47.418750 -13806 2 0.000000 -1.000000 2.500000 8.036000 61.640224 47.418750 +13806 2 0.000000 -1 2.500000 8.036000 61.640224 47.418750 13807 2 0.000000 1 2.500000 10.332000 57.663435 47.418750 13808 2 0.000000 -1 2.500000 10.332000 57.663435 47.418750 13809 2 0.000000 1 2.500000 12.628000 58.989032 50.931250 @@ -13827,7 +13827,7 @@ Atoms 13811 2 0.000000 1 2.500000 14.924000 62.965820 50.931250 13812 2 0.000000 -1 2.500000 14.924000 62.965820 50.931250 13813 2 0.000000 1 2.500000 8.036000 61.640224 54.443750 -13814 2 0.000000 -1.000000 2.500000 8.036000 61.640224 54.443750 +13814 2 0.000000 -1 2.500000 8.036000 61.640224 54.443750 13815 2 0.000000 1 2.500000 10.332000 57.663435 54.443750 13816 2 0.000000 -1 2.500000 10.332000 57.663435 54.443750 13817 2 0.000000 1 2.500000 12.628000 58.989032 57.956250 @@ -13835,7 +13835,7 @@ Atoms 13819 2 0.000000 1 2.500000 14.924000 62.965820 57.956250 13820 2 0.000000 -1 2.500000 14.924000 62.965820 57.956250 13821 2 0.000000 1 2.500000 8.036000 61.640224 61.468750 -13822 2 0.000000 -1.000000 2.500000 8.036000 61.640224 61.468750 +13822 2 0.000000 -1 2.500000 8.036000 61.640224 61.468750 13823 2 0.000000 1 2.500000 10.332000 57.663435 61.468750 13824 2 0.000000 -1 2.500000 10.332000 57.663435 61.468750 13825 2 0.000000 1 2.500000 17.220000 3.313991 1.756250 @@ -13843,7 +13843,7 @@ Atoms 13827 2 0.000000 1 2.500000 19.516000 7.290779 1.756250 13828 2 0.000000 -1 2.500000 19.516000 7.290779 1.756250 13829 2 0.000000 1 2.500000 12.628000 5.965183 5.268750 -13830 2 0.000000 -1.000000 2.500000 12.628000 5.965183 5.268750 +13830 2 0.000000 -1 2.500000 12.628000 5.965183 5.268750 13831 2 0.000000 1 2.500000 14.924000 1.988394 5.268750 13832 2 0.000000 -1 2.500000 14.924000 1.988394 5.268750 13833 2 0.000000 1 2.500000 17.220000 3.313991 8.781250 @@ -13851,7 +13851,7 @@ Atoms 13835 2 0.000000 1 2.500000 19.516000 7.290779 8.781250 13836 2 0.000000 -1 2.500000 19.516000 7.290779 8.781250 13837 2 0.000000 1 2.500000 12.628000 5.965183 12.293750 -13838 2 0.000000 -1.000000 2.500000 12.628000 5.965183 12.293750 +13838 2 0.000000 -1 2.500000 12.628000 5.965183 12.293750 13839 2 0.000000 1 2.500000 14.924000 1.988394 12.293750 13840 2 0.000000 -1 2.500000 14.924000 1.988394 12.293750 13841 2 0.000000 1 2.500000 17.220000 3.313991 15.806250 @@ -13859,7 +13859,7 @@ Atoms 13843 2 0.000000 1 2.500000 19.516000 7.290779 15.806250 13844 2 0.000000 -1 2.500000 19.516000 7.290779 15.806250 13845 2 0.000000 1 2.500000 12.628000 5.965183 19.318750 -13846 2 0.000000 -1.000000 2.500000 12.628000 5.965183 19.318750 +13846 2 0.000000 -1 2.500000 12.628000 5.965183 19.318750 13847 2 0.000000 1 2.500000 14.924000 1.988394 19.318750 13848 2 0.000000 -1 2.500000 14.924000 1.988394 19.318750 13849 2 0.000000 1 2.500000 17.220000 3.313991 22.831250 @@ -13867,7 +13867,7 @@ Atoms 13851 2 0.000000 1 2.500000 19.516000 7.290779 22.831250 13852 2 0.000000 -1 2.500000 19.516000 7.290779 22.831250 13853 2 0.000000 1 2.500000 12.628000 5.965183 26.343750 -13854 2 0.000000 -1.000000 2.500000 12.628000 5.965183 26.343750 +13854 2 0.000000 -1 2.500000 12.628000 5.965183 26.343750 13855 2 0.000000 1 2.500000 14.924000 1.988394 26.343750 13856 2 0.000000 -1 2.500000 14.924000 1.988394 26.343750 13857 2 0.000000 1 2.500000 17.220000 3.313991 29.856250 @@ -13875,7 +13875,7 @@ Atoms 13859 2 0.000000 1 2.500000 19.516000 7.290779 29.856250 13860 2 0.000000 -1 2.500000 19.516000 7.290779 29.856250 13861 2 0.000000 1 2.500000 12.628000 5.965183 33.368750 -13862 2 0.000000 -1.000000 2.500000 12.628000 5.965183 33.368750 +13862 2 0.000000 -1 2.500000 12.628000 5.965183 33.368750 13863 2 0.000000 1 2.500000 14.924000 1.988394 33.368750 13864 2 0.000000 -1 2.500000 14.924000 1.988394 33.368750 13865 2 0.000000 1 2.500000 17.220000 3.313991 36.881250 @@ -13883,7 +13883,7 @@ Atoms 13867 2 0.000000 1 2.500000 19.516000 7.290779 36.881250 13868 2 0.000000 -1 2.500000 19.516000 7.290779 36.881250 13869 2 0.000000 1 2.500000 12.628000 5.965183 40.393750 -13870 2 0.000000 -1.000000 2.500000 12.628000 5.965183 40.393750 +13870 2 0.000000 -1 2.500000 12.628000 5.965183 40.393750 13871 2 0.000000 1 2.500000 14.924000 1.988394 40.393750 13872 2 0.000000 -1 2.500000 14.924000 1.988394 40.393750 13873 2 0.000000 1 2.500000 17.220000 3.313991 43.906250 @@ -13891,7 +13891,7 @@ Atoms 13875 2 0.000000 1 2.500000 19.516000 7.290779 43.906250 13876 2 0.000000 -1 2.500000 19.516000 7.290779 43.906250 13877 2 0.000000 1 2.500000 12.628000 5.965183 47.418750 -13878 2 0.000000 -1.000000 2.500000 12.628000 5.965183 47.418750 +13878 2 0.000000 -1 2.500000 12.628000 5.965183 47.418750 13879 2 0.000000 1 2.500000 14.924000 1.988394 47.418750 13880 2 0.000000 -1 2.500000 14.924000 1.988394 47.418750 13881 2 0.000000 1 2.500000 17.220000 3.313991 50.931250 @@ -13899,7 +13899,7 @@ Atoms 13883 2 0.000000 1 2.500000 19.516000 7.290779 50.931250 13884 2 0.000000 -1 2.500000 19.516000 7.290779 50.931250 13885 2 0.000000 1 2.500000 12.628000 5.965183 54.443750 -13886 2 0.000000 -1.000000 2.500000 12.628000 5.965183 54.443750 +13886 2 0.000000 -1 2.500000 12.628000 5.965183 54.443750 13887 2 0.000000 1 2.500000 14.924000 1.988394 54.443750 13888 2 0.000000 -1 2.500000 14.924000 1.988394 54.443750 13889 2 0.000000 1 2.500000 17.220000 3.313991 57.956250 @@ -13907,7 +13907,7 @@ Atoms 13891 2 0.000000 1 2.500000 19.516000 7.290779 57.956250 13892 2 0.000000 -1 2.500000 19.516000 7.290779 57.956250 13893 2 0.000000 1 2.500000 12.628000 5.965183 61.468750 -13894 2 0.000000 -1.000000 2.500000 12.628000 5.965183 61.468750 +13894 2 0.000000 -1 2.500000 12.628000 5.965183 61.468750 13895 2 0.000000 1 2.500000 14.924000 1.988394 61.468750 13896 2 0.000000 -1 2.500000 14.924000 1.988394 61.468750 13897 2 0.000000 1 2.500000 17.220000 11.267568 1.756250 @@ -13915,7 +13915,7 @@ Atoms 13899 2 0.000000 1 2.500000 19.516000 15.244357 1.756250 13900 2 0.000000 -1 2.500000 19.516000 15.244357 1.756250 13901 2 0.000000 1 2.500000 12.628000 13.918760 5.268750 -13902 2 0.000000 -1.000000 2.500000 12.628000 13.918760 5.268750 +13902 2 0.000000 -1 2.500000 12.628000 13.918760 5.268750 13903 2 0.000000 1 2.500000 14.924000 9.941972 5.268750 13904 2 0.000000 -1 2.500000 14.924000 9.941972 5.268750 13905 2 0.000000 1 2.500000 17.220000 11.267568 8.781250 @@ -13923,7 +13923,7 @@ Atoms 13907 2 0.000000 1 2.500000 19.516000 15.244357 8.781250 13908 2 0.000000 -1 2.500000 19.516000 15.244357 8.781250 13909 2 0.000000 1 2.500000 12.628000 13.918760 12.293750 -13910 2 0.000000 -1.000000 2.500000 12.628000 13.918760 12.293750 +13910 2 0.000000 -1 2.500000 12.628000 13.918760 12.293750 13911 2 0.000000 1 2.500000 14.924000 9.941972 12.293750 13912 2 0.000000 -1 2.500000 14.924000 9.941972 12.293750 13913 2 0.000000 1 2.500000 17.220000 11.267568 15.806250 @@ -13931,7 +13931,7 @@ Atoms 13915 2 0.000000 1 2.500000 19.516000 15.244357 15.806250 13916 2 0.000000 -1 2.500000 19.516000 15.244357 15.806250 13917 2 0.000000 1 2.500000 12.628000 13.918760 19.318750 -13918 2 0.000000 -1.000000 2.500000 12.628000 13.918760 19.318750 +13918 2 0.000000 -1 2.500000 12.628000 13.918760 19.318750 13919 2 0.000000 1 2.500000 14.924000 9.941972 19.318750 13920 2 0.000000 -1 2.500000 14.924000 9.941972 19.318750 13921 2 0.000000 1 2.500000 17.220000 11.267568 22.831250 @@ -13939,7 +13939,7 @@ Atoms 13923 2 0.000000 1 2.500000 19.516000 15.244357 22.831250 13924 2 0.000000 -1 2.500000 19.516000 15.244357 22.831250 13925 2 0.000000 1 2.500000 12.628000 13.918760 26.343750 -13926 2 0.000000 -1.000000 2.500000 12.628000 13.918760 26.343750 +13926 2 0.000000 -1 2.500000 12.628000 13.918760 26.343750 13927 2 0.000000 1 2.500000 14.924000 9.941972 26.343750 13928 2 0.000000 -1 2.500000 14.924000 9.941972 26.343750 13929 2 0.000000 1 2.500000 17.220000 11.267568 29.856250 @@ -13947,7 +13947,7 @@ Atoms 13931 2 0.000000 1 2.500000 19.516000 15.244357 29.856250 13932 2 0.000000 -1 2.500000 19.516000 15.244357 29.856250 13933 2 0.000000 1 2.500000 12.628000 13.918760 33.368750 -13934 2 0.000000 -1.000000 2.500000 12.628000 13.918760 33.368750 +13934 2 0.000000 -1 2.500000 12.628000 13.918760 33.368750 13935 2 0.000000 1 2.500000 14.924000 9.941972 33.368750 13936 2 0.000000 -1 2.500000 14.924000 9.941972 33.368750 13937 2 0.000000 1 2.500000 17.220000 11.267568 36.881250 @@ -13955,7 +13955,7 @@ Atoms 13939 2 0.000000 1 2.500000 19.516000 15.244357 36.881250 13940 2 0.000000 -1 2.500000 19.516000 15.244357 36.881250 13941 2 0.000000 1 2.500000 12.628000 13.918760 40.393750 -13942 2 0.000000 -1.000000 2.500000 12.628000 13.918760 40.393750 +13942 2 0.000000 -1 2.500000 12.628000 13.918760 40.393750 13943 2 0.000000 1 2.500000 14.924000 9.941972 40.393750 13944 2 0.000000 -1 2.500000 14.924000 9.941972 40.393750 13945 2 0.000000 1 2.500000 17.220000 11.267568 43.906250 @@ -13963,7 +13963,7 @@ Atoms 13947 2 0.000000 1 2.500000 19.516000 15.244357 43.906250 13948 2 0.000000 -1 2.500000 19.516000 15.244357 43.906250 13949 2 0.000000 1 2.500000 12.628000 13.918760 47.418750 -13950 2 0.000000 -1.000000 2.500000 12.628000 13.918760 47.418750 +13950 2 0.000000 -1 2.500000 12.628000 13.918760 47.418750 13951 2 0.000000 1 2.500000 14.924000 9.941972 47.418750 13952 2 0.000000 -1 2.500000 14.924000 9.941972 47.418750 13953 2 0.000000 1 2.500000 17.220000 11.267568 50.931250 @@ -13971,7 +13971,7 @@ Atoms 13955 2 0.000000 1 2.500000 19.516000 15.244357 50.931250 13956 2 0.000000 -1 2.500000 19.516000 15.244357 50.931250 13957 2 0.000000 1 2.500000 12.628000 13.918760 54.443750 -13958 2 0.000000 -1.000000 2.500000 12.628000 13.918760 54.443750 +13958 2 0.000000 -1 2.500000 12.628000 13.918760 54.443750 13959 2 0.000000 1 2.500000 14.924000 9.941972 54.443750 13960 2 0.000000 -1 2.500000 14.924000 9.941972 54.443750 13961 2 0.000000 1 2.500000 17.220000 11.267568 57.956250 @@ -13979,7 +13979,7 @@ Atoms 13963 2 0.000000 1 2.500000 19.516000 15.244357 57.956250 13964 2 0.000000 -1 2.500000 19.516000 15.244357 57.956250 13965 2 0.000000 1 2.500000 12.628000 13.918760 61.468750 -13966 2 0.000000 -1.000000 2.500000 12.628000 13.918760 61.468750 +13966 2 0.000000 -1 2.500000 12.628000 13.918760 61.468750 13967 2 0.000000 1 2.500000 14.924000 9.941972 61.468750 13968 2 0.000000 -1 2.500000 14.924000 9.941972 61.468750 13969 2 0.000000 1 2.500000 17.220000 19.221145 1.756250 @@ -13987,7 +13987,7 @@ Atoms 13971 2 0.000000 1 2.500000 19.516000 23.197934 1.756250 13972 2 0.000000 -1 2.500000 19.516000 23.197934 1.756250 13973 2 0.000000 1 2.500000 12.628000 21.872338 5.268750 -13974 2 0.000000 -1.000000 2.500000 12.628000 21.872338 5.268750 +13974 2 0.000000 -1 2.500000 12.628000 21.872338 5.268750 13975 2 0.000000 1 2.500000 14.924000 17.895549 5.268750 13976 2 0.000000 -1 2.500000 14.924000 17.895549 5.268750 13977 2 0.000000 1 2.500000 17.220000 19.221145 8.781250 @@ -13995,7 +13995,7 @@ Atoms 13979 2 0.000000 1 2.500000 19.516000 23.197934 8.781250 13980 2 0.000000 -1 2.500000 19.516000 23.197934 8.781250 13981 2 0.000000 1 2.500000 12.628000 21.872338 12.293750 -13982 2 0.000000 -1.000000 2.500000 12.628000 21.872338 12.293750 +13982 2 0.000000 -1 2.500000 12.628000 21.872338 12.293750 13983 2 0.000000 1 2.500000 14.924000 17.895549 12.293750 13984 2 0.000000 -1 2.500000 14.924000 17.895549 12.293750 13985 2 0.000000 1 2.500000 17.220000 19.221145 15.806250 @@ -14003,7 +14003,7 @@ Atoms 13987 2 0.000000 1 2.500000 19.516000 23.197934 15.806250 13988 2 0.000000 -1 2.500000 19.516000 23.197934 15.806250 13989 2 0.000000 1 2.500000 12.628000 21.872338 19.318750 -13990 2 0.000000 -1.000000 2.500000 12.628000 21.872338 19.318750 +13990 2 0.000000 -1 2.500000 12.628000 21.872338 19.318750 13991 2 0.000000 1 2.500000 14.924000 17.895549 19.318750 13992 2 0.000000 -1 2.500000 14.924000 17.895549 19.318750 13993 2 0.000000 1 2.500000 17.220000 19.221145 22.831250 @@ -14011,7 +14011,7 @@ Atoms 13995 2 0.000000 1 2.500000 19.516000 23.197934 22.831250 13996 2 0.000000 -1 2.500000 19.516000 23.197934 22.831250 13997 2 0.000000 1 2.500000 12.628000 21.872338 26.343750 -13998 2 0.000000 -1.000000 2.500000 12.628000 21.872338 26.343750 +13998 2 0.000000 -1 2.500000 12.628000 21.872338 26.343750 13999 2 0.000000 1 2.500000 14.924000 17.895549 26.343750 14000 2 0.000000 -1 2.500000 14.924000 17.895549 26.343750 14001 2 0.000000 1 2.500000 17.220000 19.221145 29.856250 @@ -14019,7 +14019,7 @@ Atoms 14003 2 0.000000 1 2.500000 19.516000 23.197934 29.856250 14004 2 0.000000 -1 2.500000 19.516000 23.197934 29.856250 14005 2 0.000000 1 2.500000 12.628000 21.872338 33.368750 -14006 2 0.000000 -1.000000 2.500000 12.628000 21.872338 33.368750 +14006 2 0.000000 -1 2.500000 12.628000 21.872338 33.368750 14007 2 0.000000 1 2.500000 14.924000 17.895549 33.368750 14008 2 0.000000 -1 2.500000 14.924000 17.895549 33.368750 14009 2 0.000000 1 2.500000 17.220000 19.221145 36.881250 @@ -14027,7 +14027,7 @@ Atoms 14011 2 0.000000 1 2.500000 19.516000 23.197934 36.881250 14012 2 0.000000 -1 2.500000 19.516000 23.197934 36.881250 14013 2 0.000000 1 2.500000 12.628000 21.872338 40.393750 -14014 2 0.000000 -1.000000 2.500000 12.628000 21.872338 40.393750 +14014 2 0.000000 -1 2.500000 12.628000 21.872338 40.393750 14015 2 0.000000 1 2.500000 14.924000 17.895549 40.393750 14016 2 0.000000 -1 2.500000 14.924000 17.895549 40.393750 14017 2 0.000000 1 2.500000 17.220000 19.221145 43.906250 @@ -14035,7 +14035,7 @@ Atoms 14019 2 0.000000 1 2.500000 19.516000 23.197934 43.906250 14020 2 0.000000 -1 2.500000 19.516000 23.197934 43.906250 14021 2 0.000000 1 2.500000 12.628000 21.872338 47.418750 -14022 2 0.000000 -1.000000 2.500000 12.628000 21.872338 47.418750 +14022 2 0.000000 -1 2.500000 12.628000 21.872338 47.418750 14023 2 0.000000 1 2.500000 14.924000 17.895549 47.418750 14024 2 0.000000 -1 2.500000 14.924000 17.895549 47.418750 14025 2 0.000000 1 2.500000 17.220000 19.221145 50.931250 @@ -14043,7 +14043,7 @@ Atoms 14027 2 0.000000 1 2.500000 19.516000 23.197934 50.931250 14028 2 0.000000 -1 2.500000 19.516000 23.197934 50.931250 14029 2 0.000000 1 2.500000 12.628000 21.872338 54.443750 -14030 2 0.000000 -1.000000 2.500000 12.628000 21.872338 54.443750 +14030 2 0.000000 -1 2.500000 12.628000 21.872338 54.443750 14031 2 0.000000 1 2.500000 14.924000 17.895549 54.443750 14032 2 0.000000 -1 2.500000 14.924000 17.895549 54.443750 14033 2 0.000000 1 2.500000 17.220000 19.221145 57.956250 @@ -14051,7 +14051,7 @@ Atoms 14035 2 0.000000 1 2.500000 19.516000 23.197934 57.956250 14036 2 0.000000 -1 2.500000 19.516000 23.197934 57.956250 14037 2 0.000000 1 2.500000 12.628000 21.872338 61.468750 -14038 2 0.000000 -1.000000 2.500000 12.628000 21.872338 61.468750 +14038 2 0.000000 -1 2.500000 12.628000 21.872338 61.468750 14039 2 0.000000 1 2.500000 14.924000 17.895549 61.468750 14040 2 0.000000 -1 2.500000 14.924000 17.895549 61.468750 14041 2 0.000000 1 2.500000 17.220000 27.174722 1.756250 @@ -14059,7 +14059,7 @@ Atoms 14043 2 0.000000 1 2.500000 19.516000 31.151511 1.756250 14044 2 0.000000 -1 2.500000 19.516000 31.151511 1.756250 14045 2 0.000000 1 2.500000 12.628000 29.825915 5.268750 -14046 2 0.000000 -1.000000 2.500000 12.628000 29.825915 5.268750 +14046 2 0.000000 -1 2.500000 12.628000 29.825915 5.268750 14047 2 0.000000 1 2.500000 14.924000 25.849126 5.268750 14048 2 0.000000 -1 2.500000 14.924000 25.849126 5.268750 14049 2 0.000000 1 2.500000 17.220000 27.174722 8.781250 @@ -14067,7 +14067,7 @@ Atoms 14051 2 0.000000 1 2.500000 19.516000 31.151511 8.781250 14052 2 0.000000 -1 2.500000 19.516000 31.151511 8.781250 14053 2 0.000000 1 2.500000 12.628000 29.825915 12.293750 -14054 2 0.000000 -1.000000 2.500000 12.628000 29.825915 12.293750 +14054 2 0.000000 -1 2.500000 12.628000 29.825915 12.293750 14055 2 0.000000 1 2.500000 14.924000 25.849126 12.293750 14056 2 0.000000 -1 2.500000 14.924000 25.849126 12.293750 14057 2 0.000000 1 2.500000 17.220000 27.174722 15.806250 @@ -14075,7 +14075,7 @@ Atoms 14059 2 0.000000 1 2.500000 19.516000 31.151511 15.806250 14060 2 0.000000 -1 2.500000 19.516000 31.151511 15.806250 14061 2 0.000000 1 2.500000 12.628000 29.825915 19.318750 -14062 2 0.000000 -1.000000 2.500000 12.628000 29.825915 19.318750 +14062 2 0.000000 -1 2.500000 12.628000 29.825915 19.318750 14063 2 0.000000 1 2.500000 14.924000 25.849126 19.318750 14064 2 0.000000 -1 2.500000 14.924000 25.849126 19.318750 14065 2 0.000000 1 2.500000 17.220000 27.174722 22.831250 @@ -14083,7 +14083,7 @@ Atoms 14067 2 0.000000 1 2.500000 19.516000 31.151511 22.831250 14068 2 0.000000 -1 2.500000 19.516000 31.151511 22.831250 14069 2 0.000000 1 2.500000 12.628000 29.825915 26.343750 -14070 2 0.000000 -1.000000 2.500000 12.628000 29.825915 26.343750 +14070 2 0.000000 -1 2.500000 12.628000 29.825915 26.343750 14071 2 0.000000 1 2.500000 14.924000 25.849126 26.343750 14072 2 0.000000 -1 2.500000 14.924000 25.849126 26.343750 14073 2 0.000000 1 2.500000 17.220000 27.174722 29.856250 @@ -14091,7 +14091,7 @@ Atoms 14075 2 0.000000 1 2.500000 19.516000 31.151511 29.856250 14076 2 0.000000 -1 2.500000 19.516000 31.151511 29.856250 14077 2 0.000000 1 2.500000 12.628000 29.825915 33.368750 -14078 2 0.000000 -1.000000 2.500000 12.628000 29.825915 33.368750 +14078 2 0.000000 -1 2.500000 12.628000 29.825915 33.368750 14079 2 0.000000 1 2.500000 14.924000 25.849126 33.368750 14080 2 0.000000 -1 2.500000 14.924000 25.849126 33.368750 14081 2 0.000000 1 2.500000 17.220000 27.174722 36.881250 @@ -14099,7 +14099,7 @@ Atoms 14083 2 0.000000 1 2.500000 19.516000 31.151511 36.881250 14084 2 0.000000 -1 2.500000 19.516000 31.151511 36.881250 14085 2 0.000000 1 2.500000 12.628000 29.825915 40.393750 -14086 2 0.000000 -1.000000 2.500000 12.628000 29.825915 40.393750 +14086 2 0.000000 -1 2.500000 12.628000 29.825915 40.393750 14087 2 0.000000 1 2.500000 14.924000 25.849126 40.393750 14088 2 0.000000 -1 2.500000 14.924000 25.849126 40.393750 14089 2 0.000000 1 2.500000 17.220000 27.174722 43.906250 @@ -14107,7 +14107,7 @@ Atoms 14091 2 0.000000 1 2.500000 19.516000 31.151511 43.906250 14092 2 0.000000 -1 2.500000 19.516000 31.151511 43.906250 14093 2 0.000000 1 2.500000 12.628000 29.825915 47.418750 -14094 2 0.000000 -1.000000 2.500000 12.628000 29.825915 47.418750 +14094 2 0.000000 -1 2.500000 12.628000 29.825915 47.418750 14095 2 0.000000 1 2.500000 14.924000 25.849126 47.418750 14096 2 0.000000 -1 2.500000 14.924000 25.849126 47.418750 14097 2 0.000000 1 2.500000 17.220000 27.174722 50.931250 @@ -14115,7 +14115,7 @@ Atoms 14099 2 0.000000 1 2.500000 19.516000 31.151511 50.931250 14100 2 0.000000 -1 2.500000 19.516000 31.151511 50.931250 14101 2 0.000000 1 2.500000 12.628000 29.825915 54.443750 -14102 2 0.000000 -1.000000 2.500000 12.628000 29.825915 54.443750 +14102 2 0.000000 -1 2.500000 12.628000 29.825915 54.443750 14103 2 0.000000 1 2.500000 14.924000 25.849126 54.443750 14104 2 0.000000 -1 2.500000 14.924000 25.849126 54.443750 14105 2 0.000000 1 2.500000 17.220000 27.174722 57.956250 @@ -14123,7 +14123,7 @@ Atoms 14107 2 0.000000 1 2.500000 19.516000 31.151511 57.956250 14108 2 0.000000 -1 2.500000 19.516000 31.151511 57.956250 14109 2 0.000000 1 2.500000 12.628000 29.825915 61.468750 -14110 2 0.000000 -1.000000 2.500000 12.628000 29.825915 61.468750 +14110 2 0.000000 -1 2.500000 12.628000 29.825915 61.468750 14111 2 0.000000 1 2.500000 14.924000 25.849126 61.468750 14112 2 0.000000 -1 2.500000 14.924000 25.849126 61.468750 14113 2 0.000000 1 2.500000 17.220000 35.128300 1.756250 @@ -14131,7 +14131,7 @@ Atoms 14115 2 0.000000 1 2.500000 19.516000 39.105088 1.756250 14116 2 0.000000 -1 2.500000 19.516000 39.105088 1.756250 14117 2 0.000000 1 2.500000 12.628000 37.779492 5.268750 -14118 2 0.000000 -1.000000 2.500000 12.628000 37.779492 5.268750 +14118 2 0.000000 -1 2.500000 12.628000 37.779492 5.268750 14119 2 0.000000 1 2.500000 14.924000 33.802704 5.268750 14120 2 0.000000 -1 2.500000 14.924000 33.802704 5.268750 14121 2 0.000000 1 2.500000 17.220000 35.128300 8.781250 @@ -14139,7 +14139,7 @@ Atoms 14123 2 0.000000 1 2.500000 19.516000 39.105088 8.781250 14124 2 0.000000 -1 2.500000 19.516000 39.105088 8.781250 14125 2 0.000000 1 2.500000 12.628000 37.779492 12.293750 -14126 2 0.000000 -1.000000 2.500000 12.628000 37.779492 12.293750 +14126 2 0.000000 -1 2.500000 12.628000 37.779492 12.293750 14127 2 0.000000 1 2.500000 14.924000 33.802704 12.293750 14128 2 0.000000 -1 2.500000 14.924000 33.802704 12.293750 14129 2 0.000000 1 2.500000 17.220000 35.128300 15.806250 @@ -14147,7 +14147,7 @@ Atoms 14131 2 0.000000 1 2.500000 19.516000 39.105088 15.806250 14132 2 0.000000 -1 2.500000 19.516000 39.105088 15.806250 14133 2 0.000000 1 2.500000 12.628000 37.779492 19.318750 -14134 2 0.000000 -1.000000 2.500000 12.628000 37.779492 19.318750 +14134 2 0.000000 -1 2.500000 12.628000 37.779492 19.318750 14135 2 0.000000 1 2.500000 14.924000 33.802704 19.318750 14136 2 0.000000 -1 2.500000 14.924000 33.802704 19.318750 14137 2 0.000000 1 2.500000 17.220000 35.128300 22.831250 @@ -14155,7 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36.881250 @@ -14171,7 +14171,7 @@ Atoms 14155 2 0.000000 1 2.500000 19.516000 39.105088 36.881250 14156 2 0.000000 -1 2.500000 19.516000 39.105088 36.881250 14157 2 0.000000 1 2.500000 12.628000 37.779492 40.393750 -14158 2 0.000000 -1.000000 2.500000 12.628000 37.779492 40.393750 +14158 2 0.000000 -1 2.500000 12.628000 37.779492 40.393750 14159 2 0.000000 1 2.500000 14.924000 33.802704 40.393750 14160 2 0.000000 -1 2.500000 14.924000 33.802704 40.393750 14161 2 0.000000 1 2.500000 17.220000 35.128300 43.906250 @@ -14179,7 +14179,7 @@ Atoms 14163 2 0.000000 1 2.500000 19.516000 39.105088 43.906250 14164 2 0.000000 -1 2.500000 19.516000 39.105088 43.906250 14165 2 0.000000 1 2.500000 12.628000 37.779492 47.418750 -14166 2 0.000000 -1.000000 2.500000 12.628000 37.779492 47.418750 +14166 2 0.000000 -1 2.500000 12.628000 37.779492 47.418750 14167 2 0.000000 1 2.500000 14.924000 33.802704 47.418750 14168 2 0.000000 -1 2.500000 14.924000 33.802704 47.418750 14169 2 0.000000 1 2.500000 17.220000 35.128300 50.931250 @@ -14187,7 +14187,7 @@ Atoms 14171 2 0.000000 1 2.500000 19.516000 39.105088 50.931250 14172 2 0.000000 -1 2.500000 19.516000 39.105088 50.931250 14173 2 0.000000 1 2.500000 12.628000 37.779492 54.443750 -14174 2 0.000000 -1.000000 2.500000 12.628000 37.779492 54.443750 +14174 2 0.000000 -1 2.500000 12.628000 37.779492 54.443750 14175 2 0.000000 1 2.500000 14.924000 33.802704 54.443750 14176 2 0.000000 -1 2.500000 14.924000 33.802704 54.443750 14177 2 0.000000 1 2.500000 17.220000 35.128300 57.956250 @@ -14195,7 +14195,7 @@ Atoms 14179 2 0.000000 1 2.500000 19.516000 39.105088 57.956250 14180 2 0.000000 -1 2.500000 19.516000 39.105088 57.956250 14181 2 0.000000 1 2.500000 12.628000 37.779492 61.468750 -14182 2 0.000000 -1.000000 2.500000 12.628000 37.779492 61.468750 +14182 2 0.000000 -1 2.500000 12.628000 37.779492 61.468750 14183 2 0.000000 1 2.500000 14.924000 33.802704 61.468750 14184 2 0.000000 -1 2.500000 14.924000 33.802704 61.468750 14185 2 0.000000 1 2.500000 17.220000 43.081877 1.756250 @@ -14203,7 +14203,7 @@ Atoms 14187 2 0.000000 1 2.500000 19.516000 47.058666 1.756250 14188 2 0.000000 -1 2.500000 19.516000 47.058666 1.756250 14189 2 0.000000 1 2.500000 12.628000 45.733070 5.268750 -14190 2 0.000000 -1.000000 2.500000 12.628000 45.733070 5.268750 +14190 2 0.000000 -1 2.500000 12.628000 45.733070 5.268750 14191 2 0.000000 1 2.500000 14.924000 41.756281 5.268750 14192 2 0.000000 -1 2.500000 14.924000 41.756281 5.268750 14193 2 0.000000 1 2.500000 17.220000 43.081877 8.781250 @@ -14211,7 +14211,7 @@ Atoms 14195 2 0.000000 1 2.500000 19.516000 47.058666 8.781250 14196 2 0.000000 -1 2.500000 19.516000 47.058666 8.781250 14197 2 0.000000 1 2.500000 12.628000 45.733070 12.293750 -14198 2 0.000000 -1.000000 2.500000 12.628000 45.733070 12.293750 +14198 2 0.000000 -1 2.500000 12.628000 45.733070 12.293750 14199 2 0.000000 1 2.500000 14.924000 41.756281 12.293750 14200 2 0.000000 -1 2.500000 14.924000 41.756281 12.293750 14201 2 0.000000 1 2.500000 17.220000 43.081877 15.806250 @@ -14219,7 +14219,7 @@ Atoms 14203 2 0.000000 1 2.500000 19.516000 47.058666 15.806250 14204 2 0.000000 -1 2.500000 19.516000 47.058666 15.806250 14205 2 0.000000 1 2.500000 12.628000 45.733070 19.318750 -14206 2 0.000000 -1.000000 2.500000 12.628000 45.733070 19.318750 +14206 2 0.000000 -1 2.500000 12.628000 45.733070 19.318750 14207 2 0.000000 1 2.500000 14.924000 41.756281 19.318750 14208 2 0.000000 -1 2.500000 14.924000 41.756281 19.318750 14209 2 0.000000 1 2.500000 17.220000 43.081877 22.831250 @@ -14227,7 +14227,7 @@ Atoms 14211 2 0.000000 1 2.500000 19.516000 47.058666 22.831250 14212 2 0.000000 -1 2.500000 19.516000 47.058666 22.831250 14213 2 0.000000 1 2.500000 12.628000 45.733070 26.343750 -14214 2 0.000000 -1.000000 2.500000 12.628000 45.733070 26.343750 +14214 2 0.000000 -1 2.500000 12.628000 45.733070 26.343750 14215 2 0.000000 1 2.500000 14.924000 41.756281 26.343750 14216 2 0.000000 -1 2.500000 14.924000 41.756281 26.343750 14217 2 0.000000 1 2.500000 17.220000 43.081877 29.856250 @@ -14235,7 +14235,7 @@ Atoms 14219 2 0.000000 1 2.500000 19.516000 47.058666 29.856250 14220 2 0.000000 -1 2.500000 19.516000 47.058666 29.856250 14221 2 0.000000 1 2.500000 12.628000 45.733070 33.368750 -14222 2 0.000000 -1.000000 2.500000 12.628000 45.733070 33.368750 +14222 2 0.000000 -1 2.500000 12.628000 45.733070 33.368750 14223 2 0.000000 1 2.500000 14.924000 41.756281 33.368750 14224 2 0.000000 -1 2.500000 14.924000 41.756281 33.368750 14225 2 0.000000 1 2.500000 17.220000 43.081877 36.881250 @@ -14243,7 +14243,7 @@ Atoms 14227 2 0.000000 1 2.500000 19.516000 47.058666 36.881250 14228 2 0.000000 -1 2.500000 19.516000 47.058666 36.881250 14229 2 0.000000 1 2.500000 12.628000 45.733070 40.393750 -14230 2 0.000000 -1.000000 2.500000 12.628000 45.733070 40.393750 +14230 2 0.000000 -1 2.500000 12.628000 45.733070 40.393750 14231 2 0.000000 1 2.500000 14.924000 41.756281 40.393750 14232 2 0.000000 -1 2.500000 14.924000 41.756281 40.393750 14233 2 0.000000 1 2.500000 17.220000 43.081877 43.906250 @@ -14251,7 +14251,7 @@ Atoms 14235 2 0.000000 1 2.500000 19.516000 47.058666 43.906250 14236 2 0.000000 -1 2.500000 19.516000 47.058666 43.906250 14237 2 0.000000 1 2.500000 12.628000 45.733070 47.418750 -14238 2 0.000000 -1.000000 2.500000 12.628000 45.733070 47.418750 +14238 2 0.000000 -1 2.500000 12.628000 45.733070 47.418750 14239 2 0.000000 1 2.500000 14.924000 41.756281 47.418750 14240 2 0.000000 -1 2.500000 14.924000 41.756281 47.418750 14241 2 0.000000 1 2.500000 17.220000 43.081877 50.931250 @@ -14259,7 +14259,7 @@ Atoms 14243 2 0.000000 1 2.500000 19.516000 47.058666 50.931250 14244 2 0.000000 -1 2.500000 19.516000 47.058666 50.931250 14245 2 0.000000 1 2.500000 12.628000 45.733070 54.443750 -14246 2 0.000000 -1.000000 2.500000 12.628000 45.733070 54.443750 +14246 2 0.000000 -1 2.500000 12.628000 45.733070 54.443750 14247 2 0.000000 1 2.500000 14.924000 41.756281 54.443750 14248 2 0.000000 -1 2.500000 14.924000 41.756281 54.443750 14249 2 0.000000 1 2.500000 17.220000 43.081877 57.956250 @@ -14267,7 +14267,7 @@ Atoms 14251 2 0.000000 1 2.500000 19.516000 47.058666 57.956250 14252 2 0.000000 -1 2.500000 19.516000 47.058666 57.956250 14253 2 0.000000 1 2.500000 12.628000 45.733070 61.468750 -14254 2 0.000000 -1.000000 2.500000 12.628000 45.733070 61.468750 +14254 2 0.000000 -1 2.500000 12.628000 45.733070 61.468750 14255 2 0.000000 1 2.500000 14.924000 41.756281 61.468750 14256 2 0.000000 -1 2.500000 14.924000 41.756281 61.468750 14257 2 0.000000 1 2.500000 17.220000 51.035454 1.756250 @@ -14275,7 +14275,7 @@ Atoms 14259 2 0.000000 1 2.500000 19.516000 55.012243 1.756250 14260 2 0.000000 -1 2.500000 19.516000 55.012243 1.756250 14261 2 0.000000 1 2.500000 12.628000 53.686647 5.268750 -14262 2 0.000000 -1.000000 2.500000 12.628000 53.686647 5.268750 +14262 2 0.000000 -1 2.500000 12.628000 53.686647 5.268750 14263 2 0.000000 1 2.500000 14.924000 49.709858 5.268750 14264 2 0.000000 -1 2.500000 14.924000 49.709858 5.268750 14265 2 0.000000 1 2.500000 17.220000 51.035454 8.781250 @@ -14283,7 +14283,7 @@ Atoms 14267 2 0.000000 1 2.500000 19.516000 55.012243 8.781250 14268 2 0.000000 -1 2.500000 19.516000 55.012243 8.781250 14269 2 0.000000 1 2.500000 12.628000 53.686647 12.293750 -14270 2 0.000000 -1.000000 2.500000 12.628000 53.686647 12.293750 +14270 2 0.000000 -1 2.500000 12.628000 53.686647 12.293750 14271 2 0.000000 1 2.500000 14.924000 49.709858 12.293750 14272 2 0.000000 -1 2.500000 14.924000 49.709858 12.293750 14273 2 0.000000 1 2.500000 17.220000 51.035454 15.806250 @@ -14291,7 +14291,7 @@ Atoms 14275 2 0.000000 1 2.500000 19.516000 55.012243 15.806250 14276 2 0.000000 -1 2.500000 19.516000 55.012243 15.806250 14277 2 0.000000 1 2.500000 12.628000 53.686647 19.318750 -14278 2 0.000000 -1.000000 2.500000 12.628000 53.686647 19.318750 +14278 2 0.000000 -1 2.500000 12.628000 53.686647 19.318750 14279 2 0.000000 1 2.500000 14.924000 49.709858 19.318750 14280 2 0.000000 -1 2.500000 14.924000 49.709858 19.318750 14281 2 0.000000 1 2.500000 17.220000 51.035454 22.831250 @@ -14299,7 +14299,7 @@ Atoms 14283 2 0.000000 1 2.500000 19.516000 55.012243 22.831250 14284 2 0.000000 -1 2.500000 19.516000 55.012243 22.831250 14285 2 0.000000 1 2.500000 12.628000 53.686647 26.343750 -14286 2 0.000000 -1.000000 2.500000 12.628000 53.686647 26.343750 +14286 2 0.000000 -1 2.500000 12.628000 53.686647 26.343750 14287 2 0.000000 1 2.500000 14.924000 49.709858 26.343750 14288 2 0.000000 -1 2.500000 14.924000 49.709858 26.343750 14289 2 0.000000 1 2.500000 17.220000 51.035454 29.856250 @@ -14307,7 +14307,7 @@ Atoms 14291 2 0.000000 1 2.500000 19.516000 55.012243 29.856250 14292 2 0.000000 -1 2.500000 19.516000 55.012243 29.856250 14293 2 0.000000 1 2.500000 12.628000 53.686647 33.368750 -14294 2 0.000000 -1.000000 2.500000 12.628000 53.686647 33.368750 +14294 2 0.000000 -1 2.500000 12.628000 53.686647 33.368750 14295 2 0.000000 1 2.500000 14.924000 49.709858 33.368750 14296 2 0.000000 -1 2.500000 14.924000 49.709858 33.368750 14297 2 0.000000 1 2.500000 17.220000 51.035454 36.881250 @@ -14315,7 +14315,7 @@ Atoms 14299 2 0.000000 1 2.500000 19.516000 55.012243 36.881250 14300 2 0.000000 -1 2.500000 19.516000 55.012243 36.881250 14301 2 0.000000 1 2.500000 12.628000 53.686647 40.393750 -14302 2 0.000000 -1.000000 2.500000 12.628000 53.686647 40.393750 +14302 2 0.000000 -1 2.500000 12.628000 53.686647 40.393750 14303 2 0.000000 1 2.500000 14.924000 49.709858 40.393750 14304 2 0.000000 -1 2.500000 14.924000 49.709858 40.393750 14305 2 0.000000 1 2.500000 17.220000 51.035454 43.906250 @@ -14323,7 +14323,7 @@ Atoms 14307 2 0.000000 1 2.500000 19.516000 55.012243 43.906250 14308 2 0.000000 -1 2.500000 19.516000 55.012243 43.906250 14309 2 0.000000 1 2.500000 12.628000 53.686647 47.418750 -14310 2 0.000000 -1.000000 2.500000 12.628000 53.686647 47.418750 +14310 2 0.000000 -1 2.500000 12.628000 53.686647 47.418750 14311 2 0.000000 1 2.500000 14.924000 49.709858 47.418750 14312 2 0.000000 -1 2.500000 14.924000 49.709858 47.418750 14313 2 0.000000 1 2.500000 17.220000 51.035454 50.931250 @@ -14331,7 +14331,7 @@ Atoms 14315 2 0.000000 1 2.500000 19.516000 55.012243 50.931250 14316 2 0.000000 -1 2.500000 19.516000 55.012243 50.931250 14317 2 0.000000 1 2.500000 12.628000 53.686647 54.443750 -14318 2 0.000000 -1.000000 2.500000 12.628000 53.686647 54.443750 +14318 2 0.000000 -1 2.500000 12.628000 53.686647 54.443750 14319 2 0.000000 1 2.500000 14.924000 49.709858 54.443750 14320 2 0.000000 -1 2.500000 14.924000 49.709858 54.443750 14321 2 0.000000 1 2.500000 17.220000 51.035454 57.956250 @@ -14339,7 +14339,7 @@ Atoms 14323 2 0.000000 1 2.500000 19.516000 55.012243 57.956250 14324 2 0.000000 -1 2.500000 19.516000 55.012243 57.956250 14325 2 0.000000 1 2.500000 12.628000 53.686647 61.468750 -14326 2 0.000000 -1.000000 2.500000 12.628000 53.686647 61.468750 +14326 2 0.000000 -1 2.500000 12.628000 53.686647 61.468750 14327 2 0.000000 1 2.500000 14.924000 49.709858 61.468750 14328 2 0.000000 -1 2.500000 14.924000 49.709858 61.468750 14329 2 0.000000 1 2.500000 17.220000 58.989032 1.756250 @@ -14347,7 +14347,7 @@ Atoms 14331 2 0.000000 1 2.500000 19.516000 62.965820 1.756250 14332 2 0.000000 -1 2.500000 19.516000 62.965820 1.756250 14333 2 0.000000 1 2.500000 12.628000 61.640224 5.268750 -14334 2 0.000000 -1.000000 2.500000 12.628000 61.640224 5.268750 +14334 2 0.000000 -1 2.500000 12.628000 61.640224 5.268750 14335 2 0.000000 1 2.500000 14.924000 57.663435 5.268750 14336 2 0.000000 -1 2.500000 14.924000 57.663435 5.268750 14337 2 0.000000 1 2.500000 17.220000 58.989032 8.781250 @@ -14355,7 +14355,7 @@ Atoms 14339 2 0.000000 1 2.500000 19.516000 62.965820 8.781250 14340 2 0.000000 -1 2.500000 19.516000 62.965820 8.781250 14341 2 0.000000 1 2.500000 12.628000 61.640224 12.293750 -14342 2 0.000000 -1.000000 2.500000 12.628000 61.640224 12.293750 +14342 2 0.000000 -1 2.500000 12.628000 61.640224 12.293750 14343 2 0.000000 1 2.500000 14.924000 57.663435 12.293750 14344 2 0.000000 -1 2.500000 14.924000 57.663435 12.293750 14345 2 0.000000 1 2.500000 17.220000 58.989032 15.806250 @@ -14363,7 +14363,7 @@ Atoms 14347 2 0.000000 1 2.500000 19.516000 62.965820 15.806250 14348 2 0.000000 -1 2.500000 19.516000 62.965820 15.806250 14349 2 0.000000 1 2.500000 12.628000 61.640224 19.318750 -14350 2 0.000000 -1.000000 2.500000 12.628000 61.640224 19.318750 +14350 2 0.000000 -1 2.500000 12.628000 61.640224 19.318750 14351 2 0.000000 1 2.500000 14.924000 57.663435 19.318750 14352 2 0.000000 -1 2.500000 14.924000 57.663435 19.318750 14353 2 0.000000 1 2.500000 17.220000 58.989032 22.831250 @@ -14371,7 +14371,7 @@ Atoms 14355 2 0.000000 1 2.500000 19.516000 62.965820 22.831250 14356 2 0.000000 -1 2.500000 19.516000 62.965820 22.831250 14357 2 0.000000 1 2.500000 12.628000 61.640224 26.343750 -14358 2 0.000000 -1.000000 2.500000 12.628000 61.640224 26.343750 +14358 2 0.000000 -1 2.500000 12.628000 61.640224 26.343750 14359 2 0.000000 1 2.500000 14.924000 57.663435 26.343750 14360 2 0.000000 -1 2.500000 14.924000 57.663435 26.343750 14361 2 0.000000 1 2.500000 17.220000 58.989032 29.856250 @@ -14379,7 +14379,7 @@ Atoms 14363 2 0.000000 1 2.500000 19.516000 62.965820 29.856250 14364 2 0.000000 -1 2.500000 19.516000 62.965820 29.856250 14365 2 0.000000 1 2.500000 12.628000 61.640224 33.368750 -14366 2 0.000000 -1.000000 2.500000 12.628000 61.640224 33.368750 +14366 2 0.000000 -1 2.500000 12.628000 61.640224 33.368750 14367 2 0.000000 1 2.500000 14.924000 57.663435 33.368750 14368 2 0.000000 -1 2.500000 14.924000 57.663435 33.368750 14369 2 0.000000 1 2.500000 17.220000 58.989032 36.881250 @@ -14387,7 +14387,7 @@ Atoms 14371 2 0.000000 1 2.500000 19.516000 62.965820 36.881250 14372 2 0.000000 -1 2.500000 19.516000 62.965820 36.881250 14373 2 0.000000 1 2.500000 12.628000 61.640224 40.393750 -14374 2 0.000000 -1.000000 2.500000 12.628000 61.640224 40.393750 +14374 2 0.000000 -1 2.500000 12.628000 61.640224 40.393750 14375 2 0.000000 1 2.500000 14.924000 57.663435 40.393750 14376 2 0.000000 -1 2.500000 14.924000 57.663435 40.393750 14377 2 0.000000 1 2.500000 17.220000 58.989032 43.906250 @@ -14395,7 +14395,7 @@ Atoms 14379 2 0.000000 1 2.500000 19.516000 62.965820 43.906250 14380 2 0.000000 -1 2.500000 19.516000 62.965820 43.906250 14381 2 0.000000 1 2.500000 12.628000 61.640224 47.418750 -14382 2 0.000000 -1.000000 2.500000 12.628000 61.640224 47.418750 +14382 2 0.000000 -1 2.500000 12.628000 61.640224 47.418750 14383 2 0.000000 1 2.500000 14.924000 57.663435 47.418750 14384 2 0.000000 -1 2.500000 14.924000 57.663435 47.418750 14385 2 0.000000 1 2.500000 17.220000 58.989032 50.931250 @@ -14403,7 +14403,7 @@ Atoms 14387 2 0.000000 1 2.500000 19.516000 62.965820 50.931250 14388 2 0.000000 -1 2.500000 19.516000 62.965820 50.931250 14389 2 0.000000 1 2.500000 12.628000 61.640224 54.443750 -14390 2 0.000000 -1.000000 2.500000 12.628000 61.640224 54.443750 +14390 2 0.000000 -1 2.500000 12.628000 61.640224 54.443750 14391 2 0.000000 1 2.500000 14.924000 57.663435 54.443750 14392 2 0.000000 -1 2.500000 14.924000 57.663435 54.443750 14393 2 0.000000 1 2.500000 17.220000 58.989032 57.956250 @@ -14411,7 +14411,7 @@ Atoms 14395 2 0.000000 1 2.500000 19.516000 62.965820 57.956250 14396 2 0.000000 -1 2.500000 19.516000 62.965820 57.956250 14397 2 0.000000 1 2.500000 12.628000 61.640224 61.468750 -14398 2 0.000000 -1.000000 2.500000 12.628000 61.640224 61.468750 +14398 2 0.000000 -1 2.500000 12.628000 61.640224 61.468750 14399 2 0.000000 1 2.500000 14.924000 57.663435 61.468750 14400 2 0.000000 -1 2.500000 14.924000 57.663435 61.468750 14401 2 0.000000 1 2.500000 21.812000 3.313991 1.756250 @@ -14419,7 +14419,7 @@ Atoms 14403 2 0.000000 1 2.500000 24.108000 7.290779 1.756250 14404 2 0.000000 -1 2.500000 24.108000 7.290779 1.756250 14405 2 0.000000 1 2.500000 17.220000 5.965183 5.268750 -14406 2 0.000000 -1.000000 2.500000 17.220000 5.965183 5.268750 +14406 2 0.000000 -1 2.500000 17.220000 5.965183 5.268750 14407 2 0.000000 1 2.500000 19.516000 1.988394 5.268750 14408 2 0.000000 -1 2.500000 19.516000 1.988394 5.268750 14409 2 0.000000 1 2.500000 21.812000 3.313991 8.781250 @@ -14427,7 +14427,7 @@ Atoms 14411 2 0.000000 1 2.500000 24.108000 7.290779 8.781250 14412 2 0.000000 -1 2.500000 24.108000 7.290779 8.781250 14413 2 0.000000 1 2.500000 17.220000 5.965183 12.293750 -14414 2 0.000000 -1.000000 2.500000 17.220000 5.965183 12.293750 +14414 2 0.000000 -1 2.500000 17.220000 5.965183 12.293750 14415 2 0.000000 1 2.500000 19.516000 1.988394 12.293750 14416 2 0.000000 -1 2.500000 19.516000 1.988394 12.293750 14417 2 0.000000 1 2.500000 21.812000 3.313991 15.806250 @@ -14435,7 +14435,7 @@ Atoms 14419 2 0.000000 1 2.500000 24.108000 7.290779 15.806250 14420 2 0.000000 -1 2.500000 24.108000 7.290779 15.806250 14421 2 0.000000 1 2.500000 17.220000 5.965183 19.318750 -14422 2 0.000000 -1.000000 2.500000 17.220000 5.965183 19.318750 +14422 2 0.000000 -1 2.500000 17.220000 5.965183 19.318750 14423 2 0.000000 1 2.500000 19.516000 1.988394 19.318750 14424 2 0.000000 -1 2.500000 19.516000 1.988394 19.318750 14425 2 0.000000 1 2.500000 21.812000 3.313991 22.831250 @@ -14443,7 +14443,7 @@ Atoms 14427 2 0.000000 1 2.500000 24.108000 7.290779 22.831250 14428 2 0.000000 -1 2.500000 24.108000 7.290779 22.831250 14429 2 0.000000 1 2.500000 17.220000 5.965183 26.343750 -14430 2 0.000000 -1.000000 2.500000 17.220000 5.965183 26.343750 +14430 2 0.000000 -1 2.500000 17.220000 5.965183 26.343750 14431 2 0.000000 1 2.500000 19.516000 1.988394 26.343750 14432 2 0.000000 -1 2.500000 19.516000 1.988394 26.343750 14433 2 0.000000 1 2.500000 21.812000 3.313991 29.856250 @@ -14451,7 +14451,7 @@ Atoms 14435 2 0.000000 1 2.500000 24.108000 7.290779 29.856250 14436 2 0.000000 -1 2.500000 24.108000 7.290779 29.856250 14437 2 0.000000 1 2.500000 17.220000 5.965183 33.368750 -14438 2 0.000000 -1.000000 2.500000 17.220000 5.965183 33.368750 +14438 2 0.000000 -1 2.500000 17.220000 5.965183 33.368750 14439 2 0.000000 1 2.500000 19.516000 1.988394 33.368750 14440 2 0.000000 -1 2.500000 19.516000 1.988394 33.368750 14441 2 0.000000 1 2.500000 21.812000 3.313991 36.881250 @@ -14459,7 +14459,7 @@ Atoms 14443 2 0.000000 1 2.500000 24.108000 7.290779 36.881250 14444 2 0.000000 -1 2.500000 24.108000 7.290779 36.881250 14445 2 0.000000 1 2.500000 17.220000 5.965183 40.393750 -14446 2 0.000000 -1.000000 2.500000 17.220000 5.965183 40.393750 +14446 2 0.000000 -1 2.500000 17.220000 5.965183 40.393750 14447 2 0.000000 1 2.500000 19.516000 1.988394 40.393750 14448 2 0.000000 -1 2.500000 19.516000 1.988394 40.393750 14449 2 0.000000 1 2.500000 21.812000 3.313991 43.906250 @@ -14467,7 +14467,7 @@ Atoms 14451 2 0.000000 1 2.500000 24.108000 7.290779 43.906250 14452 2 0.000000 -1 2.500000 24.108000 7.290779 43.906250 14453 2 0.000000 1 2.500000 17.220000 5.965183 47.418750 -14454 2 0.000000 -1.000000 2.500000 17.220000 5.965183 47.418750 +14454 2 0.000000 -1 2.500000 17.220000 5.965183 47.418750 14455 2 0.000000 1 2.500000 19.516000 1.988394 47.418750 14456 2 0.000000 -1 2.500000 19.516000 1.988394 47.418750 14457 2 0.000000 1 2.500000 21.812000 3.313991 50.931250 @@ -14475,7 +14475,7 @@ Atoms 14459 2 0.000000 1 2.500000 24.108000 7.290779 50.931250 14460 2 0.000000 -1 2.500000 24.108000 7.290779 50.931250 14461 2 0.000000 1 2.500000 17.220000 5.965183 54.443750 -14462 2 0.000000 -1.000000 2.500000 17.220000 5.965183 54.443750 +14462 2 0.000000 -1 2.500000 17.220000 5.965183 54.443750 14463 2 0.000000 1 2.500000 19.516000 1.988394 54.443750 14464 2 0.000000 -1 2.500000 19.516000 1.988394 54.443750 14465 2 0.000000 1 2.500000 21.812000 3.313991 57.956250 @@ -14483,7 +14483,7 @@ Atoms 14467 2 0.000000 1 2.500000 24.108000 7.290779 57.956250 14468 2 0.000000 -1 2.500000 24.108000 7.290779 57.956250 14469 2 0.000000 1 2.500000 17.220000 5.965183 61.468750 -14470 2 0.000000 -1.000000 2.500000 17.220000 5.965183 61.468750 +14470 2 0.000000 -1 2.500000 17.220000 5.965183 61.468750 14471 2 0.000000 1 2.500000 19.516000 1.988394 61.468750 14472 2 0.000000 -1 2.500000 19.516000 1.988394 61.468750 14473 2 0.000000 1 2.500000 21.812000 11.267568 1.756250 @@ -14491,7 +14491,7 @@ Atoms 14475 2 0.000000 1 2.500000 24.108000 15.244357 1.756250 14476 2 0.000000 -1 2.500000 24.108000 15.244357 1.756250 14477 2 0.000000 1 2.500000 17.220000 13.918760 5.268750 -14478 2 0.000000 -1.000000 2.500000 17.220000 13.918760 5.268750 +14478 2 0.000000 -1 2.500000 17.220000 13.918760 5.268750 14479 2 0.000000 1 2.500000 19.516000 9.941972 5.268750 14480 2 0.000000 -1 2.500000 19.516000 9.941972 5.268750 14481 2 0.000000 1 2.500000 21.812000 11.267568 8.781250 @@ -14499,7 +14499,7 @@ Atoms 14483 2 0.000000 1 2.500000 24.108000 15.244357 8.781250 14484 2 0.000000 -1 2.500000 24.108000 15.244357 8.781250 14485 2 0.000000 1 2.500000 17.220000 13.918760 12.293750 -14486 2 0.000000 -1.000000 2.500000 17.220000 13.918760 12.293750 +14486 2 0.000000 -1 2.500000 17.220000 13.918760 12.293750 14487 2 0.000000 1 2.500000 19.516000 9.941972 12.293750 14488 2 0.000000 -1 2.500000 19.516000 9.941972 12.293750 14489 2 0.000000 1 2.500000 21.812000 11.267568 15.806250 @@ -14507,7 +14507,7 @@ Atoms 14491 2 0.000000 1 2.500000 24.108000 15.244357 15.806250 14492 2 0.000000 -1 2.500000 24.108000 15.244357 15.806250 14493 2 0.000000 1 2.500000 17.220000 13.918760 19.318750 -14494 2 0.000000 -1.000000 2.500000 17.220000 13.918760 19.318750 +14494 2 0.000000 -1 2.500000 17.220000 13.918760 19.318750 14495 2 0.000000 1 2.500000 19.516000 9.941972 19.318750 14496 2 0.000000 -1 2.500000 19.516000 9.941972 19.318750 14497 2 0.000000 1 2.500000 21.812000 11.267568 22.831250 @@ -14515,7 +14515,7 @@ Atoms 14499 2 0.000000 1 2.500000 24.108000 15.244357 22.831250 14500 2 0.000000 -1 2.500000 24.108000 15.244357 22.831250 14501 2 0.000000 1 2.500000 17.220000 13.918760 26.343750 -14502 2 0.000000 -1.000000 2.500000 17.220000 13.918760 26.343750 +14502 2 0.000000 -1 2.500000 17.220000 13.918760 26.343750 14503 2 0.000000 1 2.500000 19.516000 9.941972 26.343750 14504 2 0.000000 -1 2.500000 19.516000 9.941972 26.343750 14505 2 0.000000 1 2.500000 21.812000 11.267568 29.856250 @@ -14523,7 +14523,7 @@ Atoms 14507 2 0.000000 1 2.500000 24.108000 15.244357 29.856250 14508 2 0.000000 -1 2.500000 24.108000 15.244357 29.856250 14509 2 0.000000 1 2.500000 17.220000 13.918760 33.368750 -14510 2 0.000000 -1.000000 2.500000 17.220000 13.918760 33.368750 +14510 2 0.000000 -1 2.500000 17.220000 13.918760 33.368750 14511 2 0.000000 1 2.500000 19.516000 9.941972 33.368750 14512 2 0.000000 -1 2.500000 19.516000 9.941972 33.368750 14513 2 0.000000 1 2.500000 21.812000 11.267568 36.881250 @@ -14531,7 +14531,7 @@ Atoms 14515 2 0.000000 1 2.500000 24.108000 15.244357 36.881250 14516 2 0.000000 -1 2.500000 24.108000 15.244357 36.881250 14517 2 0.000000 1 2.500000 17.220000 13.918760 40.393750 -14518 2 0.000000 -1.000000 2.500000 17.220000 13.918760 40.393750 +14518 2 0.000000 -1 2.500000 17.220000 13.918760 40.393750 14519 2 0.000000 1 2.500000 19.516000 9.941972 40.393750 14520 2 0.000000 -1 2.500000 19.516000 9.941972 40.393750 14521 2 0.000000 1 2.500000 21.812000 11.267568 43.906250 @@ -14539,7 +14539,7 @@ Atoms 14523 2 0.000000 1 2.500000 24.108000 15.244357 43.906250 14524 2 0.000000 -1 2.500000 24.108000 15.244357 43.906250 14525 2 0.000000 1 2.500000 17.220000 13.918760 47.418750 -14526 2 0.000000 -1.000000 2.500000 17.220000 13.918760 47.418750 +14526 2 0.000000 -1 2.500000 17.220000 13.918760 47.418750 14527 2 0.000000 1 2.500000 19.516000 9.941972 47.418750 14528 2 0.000000 -1 2.500000 19.516000 9.941972 47.418750 14529 2 0.000000 1 2.500000 21.812000 11.267568 50.931250 @@ -14547,7 +14547,7 @@ Atoms 14531 2 0.000000 1 2.500000 24.108000 15.244357 50.931250 14532 2 0.000000 -1 2.500000 24.108000 15.244357 50.931250 14533 2 0.000000 1 2.500000 17.220000 13.918760 54.443750 -14534 2 0.000000 -1.000000 2.500000 17.220000 13.918760 54.443750 +14534 2 0.000000 -1 2.500000 17.220000 13.918760 54.443750 14535 2 0.000000 1 2.500000 19.516000 9.941972 54.443750 14536 2 0.000000 -1 2.500000 19.516000 9.941972 54.443750 14537 2 0.000000 1 2.500000 21.812000 11.267568 57.956250 @@ -14555,7 +14555,7 @@ Atoms 14539 2 0.000000 1 2.500000 24.108000 15.244357 57.956250 14540 2 0.000000 -1 2.500000 24.108000 15.244357 57.956250 14541 2 0.000000 1 2.500000 17.220000 13.918760 61.468750 -14542 2 0.000000 -1.000000 2.500000 17.220000 13.918760 61.468750 +14542 2 0.000000 -1 2.500000 17.220000 13.918760 61.468750 14543 2 0.000000 1 2.500000 19.516000 9.941972 61.468750 14544 2 0.000000 -1 2.500000 19.516000 9.941972 61.468750 14545 2 0.000000 1 2.500000 21.812000 19.221145 1.756250 @@ -14563,7 +14563,7 @@ Atoms 14547 2 0.000000 1 2.500000 24.108000 23.197934 1.756250 14548 2 0.000000 -1 2.500000 24.108000 23.197934 1.756250 14549 2 0.000000 1 2.500000 17.220000 21.872338 5.268750 -14550 2 0.000000 -1.000000 2.500000 17.220000 21.872338 5.268750 +14550 2 0.000000 -1 2.500000 17.220000 21.872338 5.268750 14551 2 0.000000 1 2.500000 19.516000 17.895549 5.268750 14552 2 0.000000 -1 2.500000 19.516000 17.895549 5.268750 14553 2 0.000000 1 2.500000 21.812000 19.221145 8.781250 @@ -14571,7 +14571,7 @@ Atoms 14555 2 0.000000 1 2.500000 24.108000 23.197934 8.781250 14556 2 0.000000 -1 2.500000 24.108000 23.197934 8.781250 14557 2 0.000000 1 2.500000 17.220000 21.872338 12.293750 -14558 2 0.000000 -1.000000 2.500000 17.220000 21.872338 12.293750 +14558 2 0.000000 -1 2.500000 17.220000 21.872338 12.293750 14559 2 0.000000 1 2.500000 19.516000 17.895549 12.293750 14560 2 0.000000 -1 2.500000 19.516000 17.895549 12.293750 14561 2 0.000000 1 2.500000 21.812000 19.221145 15.806250 @@ -14579,7 +14579,7 @@ Atoms 14563 2 0.000000 1 2.500000 24.108000 23.197934 15.806250 14564 2 0.000000 -1 2.500000 24.108000 23.197934 15.806250 14565 2 0.000000 1 2.500000 17.220000 21.872338 19.318750 -14566 2 0.000000 -1.000000 2.500000 17.220000 21.872338 19.318750 +14566 2 0.000000 -1 2.500000 17.220000 21.872338 19.318750 14567 2 0.000000 1 2.500000 19.516000 17.895549 19.318750 14568 2 0.000000 -1 2.500000 19.516000 17.895549 19.318750 14569 2 0.000000 1 2.500000 21.812000 19.221145 22.831250 @@ -14587,7 +14587,7 @@ Atoms 14571 2 0.000000 1 2.500000 24.108000 23.197934 22.831250 14572 2 0.000000 -1 2.500000 24.108000 23.197934 22.831250 14573 2 0.000000 1 2.500000 17.220000 21.872338 26.343750 -14574 2 0.000000 -1.000000 2.500000 17.220000 21.872338 26.343750 +14574 2 0.000000 -1 2.500000 17.220000 21.872338 26.343750 14575 2 0.000000 1 2.500000 19.516000 17.895549 26.343750 14576 2 0.000000 -1 2.500000 19.516000 17.895549 26.343750 14577 2 0.000000 1 2.500000 21.812000 19.221145 29.856250 @@ -14595,7 +14595,7 @@ Atoms 14579 2 0.000000 1 2.500000 24.108000 23.197934 29.856250 14580 2 0.000000 -1 2.500000 24.108000 23.197934 29.856250 14581 2 0.000000 1 2.500000 17.220000 21.872338 33.368750 -14582 2 0.000000 -1.000000 2.500000 17.220000 21.872338 33.368750 +14582 2 0.000000 -1 2.500000 17.220000 21.872338 33.368750 14583 2 0.000000 1 2.500000 19.516000 17.895549 33.368750 14584 2 0.000000 -1 2.500000 19.516000 17.895549 33.368750 14585 2 0.000000 1 2.500000 21.812000 19.221145 36.881250 @@ -14603,7 +14603,7 @@ Atoms 14587 2 0.000000 1 2.500000 24.108000 23.197934 36.881250 14588 2 0.000000 -1 2.500000 24.108000 23.197934 36.881250 14589 2 0.000000 1 2.500000 17.220000 21.872338 40.393750 -14590 2 0.000000 -1.000000 2.500000 17.220000 21.872338 40.393750 +14590 2 0.000000 -1 2.500000 17.220000 21.872338 40.393750 14591 2 0.000000 1 2.500000 19.516000 17.895549 40.393750 14592 2 0.000000 -1 2.500000 19.516000 17.895549 40.393750 14593 2 0.000000 1 2.500000 21.812000 19.221145 43.906250 @@ -14611,7 +14611,7 @@ Atoms 14595 2 0.000000 1 2.500000 24.108000 23.197934 43.906250 14596 2 0.000000 -1 2.500000 24.108000 23.197934 43.906250 14597 2 0.000000 1 2.500000 17.220000 21.872338 47.418750 -14598 2 0.000000 -1.000000 2.500000 17.220000 21.872338 47.418750 +14598 2 0.000000 -1 2.500000 17.220000 21.872338 47.418750 14599 2 0.000000 1 2.500000 19.516000 17.895549 47.418750 14600 2 0.000000 -1 2.500000 19.516000 17.895549 47.418750 14601 2 0.000000 1 2.500000 21.812000 19.221145 50.931250 @@ -14619,7 +14619,7 @@ Atoms 14603 2 0.000000 1 2.500000 24.108000 23.197934 50.931250 14604 2 0.000000 -1 2.500000 24.108000 23.197934 50.931250 14605 2 0.000000 1 2.500000 17.220000 21.872338 54.443750 -14606 2 0.000000 -1.000000 2.500000 17.220000 21.872338 54.443750 +14606 2 0.000000 -1 2.500000 17.220000 21.872338 54.443750 14607 2 0.000000 1 2.500000 19.516000 17.895549 54.443750 14608 2 0.000000 -1 2.500000 19.516000 17.895549 54.443750 14609 2 0.000000 1 2.500000 21.812000 19.221145 57.956250 @@ -14627,7 +14627,7 @@ Atoms 14611 2 0.000000 1 2.500000 24.108000 23.197934 57.956250 14612 2 0.000000 -1 2.500000 24.108000 23.197934 57.956250 14613 2 0.000000 1 2.500000 17.220000 21.872338 61.468750 -14614 2 0.000000 -1.000000 2.500000 17.220000 21.872338 61.468750 +14614 2 0.000000 -1 2.500000 17.220000 21.872338 61.468750 14615 2 0.000000 1 2.500000 19.516000 17.895549 61.468750 14616 2 0.000000 -1 2.500000 19.516000 17.895549 61.468750 14617 2 0.000000 1 2.500000 21.812000 27.174722 1.756250 @@ -14635,7 +14635,7 @@ Atoms 14619 2 0.000000 1 2.500000 24.108000 31.151511 1.756250 14620 2 0.000000 -1 2.500000 24.108000 31.151511 1.756250 14621 2 0.000000 1 2.500000 17.220000 29.825915 5.268750 -14622 2 0.000000 -1.000000 2.500000 17.220000 29.825915 5.268750 +14622 2 0.000000 -1 2.500000 17.220000 29.825915 5.268750 14623 2 0.000000 1 2.500000 19.516000 25.849126 5.268750 14624 2 0.000000 -1 2.500000 19.516000 25.849126 5.268750 14625 2 0.000000 1 2.500000 21.812000 27.174722 8.781250 @@ -14643,7 +14643,7 @@ Atoms 14627 2 0.000000 1 2.500000 24.108000 31.151511 8.781250 14628 2 0.000000 -1 2.500000 24.108000 31.151511 8.781250 14629 2 0.000000 1 2.500000 17.220000 29.825915 12.293750 -14630 2 0.000000 -1.000000 2.500000 17.220000 29.825915 12.293750 +14630 2 0.000000 -1 2.500000 17.220000 29.825915 12.293750 14631 2 0.000000 1 2.500000 19.516000 25.849126 12.293750 14632 2 0.000000 -1 2.500000 19.516000 25.849126 12.293750 14633 2 0.000000 1 2.500000 21.812000 27.174722 15.806250 @@ -14651,7 +14651,7 @@ Atoms 14635 2 0.000000 1 2.500000 24.108000 31.151511 15.806250 14636 2 0.000000 -1 2.500000 24.108000 31.151511 15.806250 14637 2 0.000000 1 2.500000 17.220000 29.825915 19.318750 -14638 2 0.000000 -1.000000 2.500000 17.220000 29.825915 19.318750 +14638 2 0.000000 -1 2.500000 17.220000 29.825915 19.318750 14639 2 0.000000 1 2.500000 19.516000 25.849126 19.318750 14640 2 0.000000 -1 2.500000 19.516000 25.849126 19.318750 14641 2 0.000000 1 2.500000 21.812000 27.174722 22.831250 @@ -14659,7 +14659,7 @@ Atoms 14643 2 0.000000 1 2.500000 24.108000 31.151511 22.831250 14644 2 0.000000 -1 2.500000 24.108000 31.151511 22.831250 14645 2 0.000000 1 2.500000 17.220000 29.825915 26.343750 -14646 2 0.000000 -1.000000 2.500000 17.220000 29.825915 26.343750 +14646 2 0.000000 -1 2.500000 17.220000 29.825915 26.343750 14647 2 0.000000 1 2.500000 19.516000 25.849126 26.343750 14648 2 0.000000 -1 2.500000 19.516000 25.849126 26.343750 14649 2 0.000000 1 2.500000 21.812000 27.174722 29.856250 @@ -14667,7 +14667,7 @@ Atoms 14651 2 0.000000 1 2.500000 24.108000 31.151511 29.856250 14652 2 0.000000 -1 2.500000 24.108000 31.151511 29.856250 14653 2 0.000000 1 2.500000 17.220000 29.825915 33.368750 -14654 2 0.000000 -1.000000 2.500000 17.220000 29.825915 33.368750 +14654 2 0.000000 -1 2.500000 17.220000 29.825915 33.368750 14655 2 0.000000 1 2.500000 19.516000 25.849126 33.368750 14656 2 0.000000 -1 2.500000 19.516000 25.849126 33.368750 14657 2 0.000000 1 2.500000 21.812000 27.174722 36.881250 @@ -14675,7 +14675,7 @@ Atoms 14659 2 0.000000 1 2.500000 24.108000 31.151511 36.881250 14660 2 0.000000 -1 2.500000 24.108000 31.151511 36.881250 14661 2 0.000000 1 2.500000 17.220000 29.825915 40.393750 -14662 2 0.000000 -1.000000 2.500000 17.220000 29.825915 40.393750 +14662 2 0.000000 -1 2.500000 17.220000 29.825915 40.393750 14663 2 0.000000 1 2.500000 19.516000 25.849126 40.393750 14664 2 0.000000 -1 2.500000 19.516000 25.849126 40.393750 14665 2 0.000000 1 2.500000 21.812000 27.174722 43.906250 @@ -14683,7 +14683,7 @@ Atoms 14667 2 0.000000 1 2.500000 24.108000 31.151511 43.906250 14668 2 0.000000 -1 2.500000 24.108000 31.151511 43.906250 14669 2 0.000000 1 2.500000 17.220000 29.825915 47.418750 -14670 2 0.000000 -1.000000 2.500000 17.220000 29.825915 47.418750 +14670 2 0.000000 -1 2.500000 17.220000 29.825915 47.418750 14671 2 0.000000 1 2.500000 19.516000 25.849126 47.418750 14672 2 0.000000 -1 2.500000 19.516000 25.849126 47.418750 14673 2 0.000000 1 2.500000 21.812000 27.174722 50.931250 @@ -14691,7 +14691,7 @@ Atoms 14675 2 0.000000 1 2.500000 24.108000 31.151511 50.931250 14676 2 0.000000 -1 2.500000 24.108000 31.151511 50.931250 14677 2 0.000000 1 2.500000 17.220000 29.825915 54.443750 -14678 2 0.000000 -1.000000 2.500000 17.220000 29.825915 54.443750 +14678 2 0.000000 -1 2.500000 17.220000 29.825915 54.443750 14679 2 0.000000 1 2.500000 19.516000 25.849126 54.443750 14680 2 0.000000 -1 2.500000 19.516000 25.849126 54.443750 14681 2 0.000000 1 2.500000 21.812000 27.174722 57.956250 @@ -14699,7 +14699,7 @@ Atoms 14683 2 0.000000 1 2.500000 24.108000 31.151511 57.956250 14684 2 0.000000 -1 2.500000 24.108000 31.151511 57.956250 14685 2 0.000000 1 2.500000 17.220000 29.825915 61.468750 -14686 2 0.000000 -1.000000 2.500000 17.220000 29.825915 61.468750 +14686 2 0.000000 -1 2.500000 17.220000 29.825915 61.468750 14687 2 0.000000 1 2.500000 19.516000 25.849126 61.468750 14688 2 0.000000 -1 2.500000 19.516000 25.849126 61.468750 14689 2 0.000000 1 2.500000 21.812000 35.128300 1.756250 @@ -14707,7 +14707,7 @@ Atoms 14691 2 0.000000 1 2.500000 24.108000 39.105088 1.756250 14692 2 0.000000 -1 2.500000 24.108000 39.105088 1.756250 14693 2 0.000000 1 2.500000 17.220000 37.779492 5.268750 -14694 2 0.000000 -1.000000 2.500000 17.220000 37.779492 5.268750 +14694 2 0.000000 -1 2.500000 17.220000 37.779492 5.268750 14695 2 0.000000 1 2.500000 19.516000 33.802704 5.268750 14696 2 0.000000 -1 2.500000 19.516000 33.802704 5.268750 14697 2 0.000000 1 2.500000 21.812000 35.128300 8.781250 @@ -14715,7 +14715,7 @@ Atoms 14699 2 0.000000 1 2.500000 24.108000 39.105088 8.781250 14700 2 0.000000 -1 2.500000 24.108000 39.105088 8.781250 14701 2 0.000000 1 2.500000 17.220000 37.779492 12.293750 -14702 2 0.000000 -1.000000 2.500000 17.220000 37.779492 12.293750 +14702 2 0.000000 -1 2.500000 17.220000 37.779492 12.293750 14703 2 0.000000 1 2.500000 19.516000 33.802704 12.293750 14704 2 0.000000 -1 2.500000 19.516000 33.802704 12.293750 14705 2 0.000000 1 2.500000 21.812000 35.128300 15.806250 @@ -14723,7 +14723,7 @@ Atoms 14707 2 0.000000 1 2.500000 24.108000 39.105088 15.806250 14708 2 0.000000 -1 2.500000 24.108000 39.105088 15.806250 14709 2 0.000000 1 2.500000 17.220000 37.779492 19.318750 -14710 2 0.000000 -1.000000 2.500000 17.220000 37.779492 19.318750 +14710 2 0.000000 -1 2.500000 17.220000 37.779492 19.318750 14711 2 0.000000 1 2.500000 19.516000 33.802704 19.318750 14712 2 0.000000 -1 2.500000 19.516000 33.802704 19.318750 14713 2 0.000000 1 2.500000 21.812000 35.128300 22.831250 @@ -14731,7 +14731,7 @@ Atoms 14715 2 0.000000 1 2.500000 24.108000 39.105088 22.831250 14716 2 0.000000 -1 2.500000 24.108000 39.105088 22.831250 14717 2 0.000000 1 2.500000 17.220000 37.779492 26.343750 -14718 2 0.000000 -1.000000 2.500000 17.220000 37.779492 26.343750 +14718 2 0.000000 -1 2.500000 17.220000 37.779492 26.343750 14719 2 0.000000 1 2.500000 19.516000 33.802704 26.343750 14720 2 0.000000 -1 2.500000 19.516000 33.802704 26.343750 14721 2 0.000000 1 2.500000 21.812000 35.128300 29.856250 @@ -14739,7 +14739,7 @@ Atoms 14723 2 0.000000 1 2.500000 24.108000 39.105088 29.856250 14724 2 0.000000 -1 2.500000 24.108000 39.105088 29.856250 14725 2 0.000000 1 2.500000 17.220000 37.779492 33.368750 -14726 2 0.000000 -1.000000 2.500000 17.220000 37.779492 33.368750 +14726 2 0.000000 -1 2.500000 17.220000 37.779492 33.368750 14727 2 0.000000 1 2.500000 19.516000 33.802704 33.368750 14728 2 0.000000 -1 2.500000 19.516000 33.802704 33.368750 14729 2 0.000000 1 2.500000 21.812000 35.128300 36.881250 @@ -14747,7 +14747,7 @@ Atoms 14731 2 0.000000 1 2.500000 24.108000 39.105088 36.881250 14732 2 0.000000 -1 2.500000 24.108000 39.105088 36.881250 14733 2 0.000000 1 2.500000 17.220000 37.779492 40.393750 -14734 2 0.000000 -1.000000 2.500000 17.220000 37.779492 40.393750 +14734 2 0.000000 -1 2.500000 17.220000 37.779492 40.393750 14735 2 0.000000 1 2.500000 19.516000 33.802704 40.393750 14736 2 0.000000 -1 2.500000 19.516000 33.802704 40.393750 14737 2 0.000000 1 2.500000 21.812000 35.128300 43.906250 @@ -14755,7 +14755,7 @@ Atoms 14739 2 0.000000 1 2.500000 24.108000 39.105088 43.906250 14740 2 0.000000 -1 2.500000 24.108000 39.105088 43.906250 14741 2 0.000000 1 2.500000 17.220000 37.779492 47.418750 -14742 2 0.000000 -1.000000 2.500000 17.220000 37.779492 47.418750 +14742 2 0.000000 -1 2.500000 17.220000 37.779492 47.418750 14743 2 0.000000 1 2.500000 19.516000 33.802704 47.418750 14744 2 0.000000 -1 2.500000 19.516000 33.802704 47.418750 14745 2 0.000000 1 2.500000 21.812000 35.128300 50.931250 @@ -14763,7 +14763,7 @@ Atoms 14747 2 0.000000 1 2.500000 24.108000 39.105088 50.931250 14748 2 0.000000 -1 2.500000 24.108000 39.105088 50.931250 14749 2 0.000000 1 2.500000 17.220000 37.779492 54.443750 -14750 2 0.000000 -1.000000 2.500000 17.220000 37.779492 54.443750 +14750 2 0.000000 -1 2.500000 17.220000 37.779492 54.443750 14751 2 0.000000 1 2.500000 19.516000 33.802704 54.443750 14752 2 0.000000 -1 2.500000 19.516000 33.802704 54.443750 14753 2 0.000000 1 2.500000 21.812000 35.128300 57.956250 @@ -14771,7 +14771,7 @@ Atoms 14755 2 0.000000 1 2.500000 24.108000 39.105088 57.956250 14756 2 0.000000 -1 2.500000 24.108000 39.105088 57.956250 14757 2 0.000000 1 2.500000 17.220000 37.779492 61.468750 -14758 2 0.000000 -1.000000 2.500000 17.220000 37.779492 61.468750 +14758 2 0.000000 -1 2.500000 17.220000 37.779492 61.468750 14759 2 0.000000 1 2.500000 19.516000 33.802704 61.468750 14760 2 0.000000 -1 2.500000 19.516000 33.802704 61.468750 14761 2 0.000000 1 2.500000 21.812000 43.081877 1.756250 @@ -14779,7 +14779,7 @@ Atoms 14763 2 0.000000 1 2.500000 24.108000 47.058666 1.756250 14764 2 0.000000 -1 2.500000 24.108000 47.058666 1.756250 14765 2 0.000000 1 2.500000 17.220000 45.733070 5.268750 -14766 2 0.000000 -1.000000 2.500000 17.220000 45.733070 5.268750 +14766 2 0.000000 -1 2.500000 17.220000 45.733070 5.268750 14767 2 0.000000 1 2.500000 19.516000 41.756281 5.268750 14768 2 0.000000 -1 2.500000 19.516000 41.756281 5.268750 14769 2 0.000000 1 2.500000 21.812000 43.081877 8.781250 @@ -14787,7 +14787,7 @@ Atoms 14771 2 0.000000 1 2.500000 24.108000 47.058666 8.781250 14772 2 0.000000 -1 2.500000 24.108000 47.058666 8.781250 14773 2 0.000000 1 2.500000 17.220000 45.733070 12.293750 -14774 2 0.000000 -1.000000 2.500000 17.220000 45.733070 12.293750 +14774 2 0.000000 -1 2.500000 17.220000 45.733070 12.293750 14775 2 0.000000 1 2.500000 19.516000 41.756281 12.293750 14776 2 0.000000 -1 2.500000 19.516000 41.756281 12.293750 14777 2 0.000000 1 2.500000 21.812000 43.081877 15.806250 @@ -14795,7 +14795,7 @@ Atoms 14779 2 0.000000 1 2.500000 24.108000 47.058666 15.806250 14780 2 0.000000 -1 2.500000 24.108000 47.058666 15.806250 14781 2 0.000000 1 2.500000 17.220000 45.733070 19.318750 -14782 2 0.000000 -1.000000 2.500000 17.220000 45.733070 19.318750 +14782 2 0.000000 -1 2.500000 17.220000 45.733070 19.318750 14783 2 0.000000 1 2.500000 19.516000 41.756281 19.318750 14784 2 0.000000 -1 2.500000 19.516000 41.756281 19.318750 14785 2 0.000000 1 2.500000 21.812000 43.081877 22.831250 @@ -14803,7 +14803,7 @@ Atoms 14787 2 0.000000 1 2.500000 24.108000 47.058666 22.831250 14788 2 0.000000 -1 2.500000 24.108000 47.058666 22.831250 14789 2 0.000000 1 2.500000 17.220000 45.733070 26.343750 -14790 2 0.000000 -1.000000 2.500000 17.220000 45.733070 26.343750 +14790 2 0.000000 -1 2.500000 17.220000 45.733070 26.343750 14791 2 0.000000 1 2.500000 19.516000 41.756281 26.343750 14792 2 0.000000 -1 2.500000 19.516000 41.756281 26.343750 14793 2 0.000000 1 2.500000 21.812000 43.081877 29.856250 @@ -14811,7 +14811,7 @@ Atoms 14795 2 0.000000 1 2.500000 24.108000 47.058666 29.856250 14796 2 0.000000 -1 2.500000 24.108000 47.058666 29.856250 14797 2 0.000000 1 2.500000 17.220000 45.733070 33.368750 -14798 2 0.000000 -1.000000 2.500000 17.220000 45.733070 33.368750 +14798 2 0.000000 -1 2.500000 17.220000 45.733070 33.368750 14799 2 0.000000 1 2.500000 19.516000 41.756281 33.368750 14800 2 0.000000 -1 2.500000 19.516000 41.756281 33.368750 14801 2 0.000000 1 2.500000 21.812000 43.081877 36.881250 @@ -14819,7 +14819,7 @@ Atoms 14803 2 0.000000 1 2.500000 24.108000 47.058666 36.881250 14804 2 0.000000 -1 2.500000 24.108000 47.058666 36.881250 14805 2 0.000000 1 2.500000 17.220000 45.733070 40.393750 -14806 2 0.000000 -1.000000 2.500000 17.220000 45.733070 40.393750 +14806 2 0.000000 -1 2.500000 17.220000 45.733070 40.393750 14807 2 0.000000 1 2.500000 19.516000 41.756281 40.393750 14808 2 0.000000 -1 2.500000 19.516000 41.756281 40.393750 14809 2 0.000000 1 2.500000 21.812000 43.081877 43.906250 @@ -14827,7 +14827,7 @@ Atoms 14811 2 0.000000 1 2.500000 24.108000 47.058666 43.906250 14812 2 0.000000 -1 2.500000 24.108000 47.058666 43.906250 14813 2 0.000000 1 2.500000 17.220000 45.733070 47.418750 -14814 2 0.000000 -1.000000 2.500000 17.220000 45.733070 47.418750 +14814 2 0.000000 -1 2.500000 17.220000 45.733070 47.418750 14815 2 0.000000 1 2.500000 19.516000 41.756281 47.418750 14816 2 0.000000 -1 2.500000 19.516000 41.756281 47.418750 14817 2 0.000000 1 2.500000 21.812000 43.081877 50.931250 @@ -14835,7 +14835,7 @@ Atoms 14819 2 0.000000 1 2.500000 24.108000 47.058666 50.931250 14820 2 0.000000 -1 2.500000 24.108000 47.058666 50.931250 14821 2 0.000000 1 2.500000 17.220000 45.733070 54.443750 -14822 2 0.000000 -1.000000 2.500000 17.220000 45.733070 54.443750 +14822 2 0.000000 -1 2.500000 17.220000 45.733070 54.443750 14823 2 0.000000 1 2.500000 19.516000 41.756281 54.443750 14824 2 0.000000 -1 2.500000 19.516000 41.756281 54.443750 14825 2 0.000000 1 2.500000 21.812000 43.081877 57.956250 @@ -14843,7 +14843,7 @@ Atoms 14827 2 0.000000 1 2.500000 24.108000 47.058666 57.956250 14828 2 0.000000 -1 2.500000 24.108000 47.058666 57.956250 14829 2 0.000000 1 2.500000 17.220000 45.733070 61.468750 -14830 2 0.000000 -1.000000 2.500000 17.220000 45.733070 61.468750 +14830 2 0.000000 -1 2.500000 17.220000 45.733070 61.468750 14831 2 0.000000 1 2.500000 19.516000 41.756281 61.468750 14832 2 0.000000 -1 2.500000 19.516000 41.756281 61.468750 14833 2 0.000000 1 2.500000 21.812000 51.035454 1.756250 @@ -14851,7 +14851,7 @@ Atoms 14835 2 0.000000 1 2.500000 24.108000 55.012243 1.756250 14836 2 0.000000 -1 2.500000 24.108000 55.012243 1.756250 14837 2 0.000000 1 2.500000 17.220000 53.686647 5.268750 -14838 2 0.000000 -1.000000 2.500000 17.220000 53.686647 5.268750 +14838 2 0.000000 -1 2.500000 17.220000 53.686647 5.268750 14839 2 0.000000 1 2.500000 19.516000 49.709858 5.268750 14840 2 0.000000 -1 2.500000 19.516000 49.709858 5.268750 14841 2 0.000000 1 2.500000 21.812000 51.035454 8.781250 @@ -14859,7 +14859,7 @@ Atoms 14843 2 0.000000 1 2.500000 24.108000 55.012243 8.781250 14844 2 0.000000 -1 2.500000 24.108000 55.012243 8.781250 14845 2 0.000000 1 2.500000 17.220000 53.686647 12.293750 -14846 2 0.000000 -1.000000 2.500000 17.220000 53.686647 12.293750 +14846 2 0.000000 -1 2.500000 17.220000 53.686647 12.293750 14847 2 0.000000 1 2.500000 19.516000 49.709858 12.293750 14848 2 0.000000 -1 2.500000 19.516000 49.709858 12.293750 14849 2 0.000000 1 2.500000 21.812000 51.035454 15.806250 @@ -14867,7 +14867,7 @@ Atoms 14851 2 0.000000 1 2.500000 24.108000 55.012243 15.806250 14852 2 0.000000 -1 2.500000 24.108000 55.012243 15.806250 14853 2 0.000000 1 2.500000 17.220000 53.686647 19.318750 -14854 2 0.000000 -1.000000 2.500000 17.220000 53.686647 19.318750 +14854 2 0.000000 -1 2.500000 17.220000 53.686647 19.318750 14855 2 0.000000 1 2.500000 19.516000 49.709858 19.318750 14856 2 0.000000 -1 2.500000 19.516000 49.709858 19.318750 14857 2 0.000000 1 2.500000 21.812000 51.035454 22.831250 @@ -14875,7 +14875,7 @@ Atoms 14859 2 0.000000 1 2.500000 24.108000 55.012243 22.831250 14860 2 0.000000 -1 2.500000 24.108000 55.012243 22.831250 14861 2 0.000000 1 2.500000 17.220000 53.686647 26.343750 -14862 2 0.000000 -1.000000 2.500000 17.220000 53.686647 26.343750 +14862 2 0.000000 -1 2.500000 17.220000 53.686647 26.343750 14863 2 0.000000 1 2.500000 19.516000 49.709858 26.343750 14864 2 0.000000 -1 2.500000 19.516000 49.709858 26.343750 14865 2 0.000000 1 2.500000 21.812000 51.035454 29.856250 @@ -14883,7 +14883,7 @@ Atoms 14867 2 0.000000 1 2.500000 24.108000 55.012243 29.856250 14868 2 0.000000 -1 2.500000 24.108000 55.012243 29.856250 14869 2 0.000000 1 2.500000 17.220000 53.686647 33.368750 -14870 2 0.000000 -1.000000 2.500000 17.220000 53.686647 33.368750 +14870 2 0.000000 -1 2.500000 17.220000 53.686647 33.368750 14871 2 0.000000 1 2.500000 19.516000 49.709858 33.368750 14872 2 0.000000 -1 2.500000 19.516000 49.709858 33.368750 14873 2 0.000000 1 2.500000 21.812000 51.035454 36.881250 @@ -14891,7 +14891,7 @@ Atoms 14875 2 0.000000 1 2.500000 24.108000 55.012243 36.881250 14876 2 0.000000 -1 2.500000 24.108000 55.012243 36.881250 14877 2 0.000000 1 2.500000 17.220000 53.686647 40.393750 -14878 2 0.000000 -1.000000 2.500000 17.220000 53.686647 40.393750 +14878 2 0.000000 -1 2.500000 17.220000 53.686647 40.393750 14879 2 0.000000 1 2.500000 19.516000 49.709858 40.393750 14880 2 0.000000 -1 2.500000 19.516000 49.709858 40.393750 14881 2 0.000000 1 2.500000 21.812000 51.035454 43.906250 @@ -14899,7 +14899,7 @@ Atoms 14883 2 0.000000 1 2.500000 24.108000 55.012243 43.906250 14884 2 0.000000 -1 2.500000 24.108000 55.012243 43.906250 14885 2 0.000000 1 2.500000 17.220000 53.686647 47.418750 -14886 2 0.000000 -1.000000 2.500000 17.220000 53.686647 47.418750 +14886 2 0.000000 -1 2.500000 17.220000 53.686647 47.418750 14887 2 0.000000 1 2.500000 19.516000 49.709858 47.418750 14888 2 0.000000 -1 2.500000 19.516000 49.709858 47.418750 14889 2 0.000000 1 2.500000 21.812000 51.035454 50.931250 @@ -14907,7 +14907,7 @@ Atoms 14891 2 0.000000 1 2.500000 24.108000 55.012243 50.931250 14892 2 0.000000 -1 2.500000 24.108000 55.012243 50.931250 14893 2 0.000000 1 2.500000 17.220000 53.686647 54.443750 -14894 2 0.000000 -1.000000 2.500000 17.220000 53.686647 54.443750 +14894 2 0.000000 -1 2.500000 17.220000 53.686647 54.443750 14895 2 0.000000 1 2.500000 19.516000 49.709858 54.443750 14896 2 0.000000 -1 2.500000 19.516000 49.709858 54.443750 14897 2 0.000000 1 2.500000 21.812000 51.035454 57.956250 @@ -14915,7 +14915,7 @@ Atoms 14899 2 0.000000 1 2.500000 24.108000 55.012243 57.956250 14900 2 0.000000 -1 2.500000 24.108000 55.012243 57.956250 14901 2 0.000000 1 2.500000 17.220000 53.686647 61.468750 -14902 2 0.000000 -1.000000 2.500000 17.220000 53.686647 61.468750 +14902 2 0.000000 -1 2.500000 17.220000 53.686647 61.468750 14903 2 0.000000 1 2.500000 19.516000 49.709858 61.468750 14904 2 0.000000 -1 2.500000 19.516000 49.709858 61.468750 14905 2 0.000000 1 2.500000 21.812000 58.989032 1.756250 @@ -14923,7 +14923,7 @@ Atoms 14907 2 0.000000 1 2.500000 24.108000 62.965820 1.756250 14908 2 0.000000 -1 2.500000 24.108000 62.965820 1.756250 14909 2 0.000000 1 2.500000 17.220000 61.640224 5.268750 -14910 2 0.000000 -1.000000 2.500000 17.220000 61.640224 5.268750 +14910 2 0.000000 -1 2.500000 17.220000 61.640224 5.268750 14911 2 0.000000 1 2.500000 19.516000 57.663435 5.268750 14912 2 0.000000 -1 2.500000 19.516000 57.663435 5.268750 14913 2 0.000000 1 2.500000 21.812000 58.989032 8.781250 @@ -14931,7 +14931,7 @@ Atoms 14915 2 0.000000 1 2.500000 24.108000 62.965820 8.781250 14916 2 0.000000 -1 2.500000 24.108000 62.965820 8.781250 14917 2 0.000000 1 2.500000 17.220000 61.640224 12.293750 -14918 2 0.000000 -1.000000 2.500000 17.220000 61.640224 12.293750 +14918 2 0.000000 -1 2.500000 17.220000 61.640224 12.293750 14919 2 0.000000 1 2.500000 19.516000 57.663435 12.293750 14920 2 0.000000 -1 2.500000 19.516000 57.663435 12.293750 14921 2 0.000000 1 2.500000 21.812000 58.989032 15.806250 @@ -14939,7 +14939,7 @@ Atoms 14923 2 0.000000 1 2.500000 24.108000 62.965820 15.806250 14924 2 0.000000 -1 2.500000 24.108000 62.965820 15.806250 14925 2 0.000000 1 2.500000 17.220000 61.640224 19.318750 -14926 2 0.000000 -1.000000 2.500000 17.220000 61.640224 19.318750 +14926 2 0.000000 -1 2.500000 17.220000 61.640224 19.318750 14927 2 0.000000 1 2.500000 19.516000 57.663435 19.318750 14928 2 0.000000 -1 2.500000 19.516000 57.663435 19.318750 14929 2 0.000000 1 2.500000 21.812000 58.989032 22.831250 @@ -14947,7 +14947,7 @@ Atoms 14931 2 0.000000 1 2.500000 24.108000 62.965820 22.831250 14932 2 0.000000 -1 2.500000 24.108000 62.965820 22.831250 14933 2 0.000000 1 2.500000 17.220000 61.640224 26.343750 -14934 2 0.000000 -1.000000 2.500000 17.220000 61.640224 26.343750 +14934 2 0.000000 -1 2.500000 17.220000 61.640224 26.343750 14935 2 0.000000 1 2.500000 19.516000 57.663435 26.343750 14936 2 0.000000 -1 2.500000 19.516000 57.663435 26.343750 14937 2 0.000000 1 2.500000 21.812000 58.989032 29.856250 @@ -14955,7 +14955,7 @@ Atoms 14939 2 0.000000 1 2.500000 24.108000 62.965820 29.856250 14940 2 0.000000 -1 2.500000 24.108000 62.965820 29.856250 14941 2 0.000000 1 2.500000 17.220000 61.640224 33.368750 -14942 2 0.000000 -1.000000 2.500000 17.220000 61.640224 33.368750 +14942 2 0.000000 -1 2.500000 17.220000 61.640224 33.368750 14943 2 0.000000 1 2.500000 19.516000 57.663435 33.368750 14944 2 0.000000 -1 2.500000 19.516000 57.663435 33.368750 14945 2 0.000000 1 2.500000 21.812000 58.989032 36.881250 @@ -14963,7 +14963,7 @@ Atoms 14947 2 0.000000 1 2.500000 24.108000 62.965820 36.881250 14948 2 0.000000 -1 2.500000 24.108000 62.965820 36.881250 14949 2 0.000000 1 2.500000 17.220000 61.640224 40.393750 -14950 2 0.000000 -1.000000 2.500000 17.220000 61.640224 40.393750 +14950 2 0.000000 -1 2.500000 17.220000 61.640224 40.393750 14951 2 0.000000 1 2.500000 19.516000 57.663435 40.393750 14952 2 0.000000 -1 2.500000 19.516000 57.663435 40.393750 14953 2 0.000000 1 2.500000 21.812000 58.989032 43.906250 @@ -14971,7 +14971,7 @@ Atoms 14955 2 0.000000 1 2.500000 24.108000 62.965820 43.906250 14956 2 0.000000 -1 2.500000 24.108000 62.965820 43.906250 14957 2 0.000000 1 2.500000 17.220000 61.640224 47.418750 -14958 2 0.000000 -1.000000 2.500000 17.220000 61.640224 47.418750 +14958 2 0.000000 -1 2.500000 17.220000 61.640224 47.418750 14959 2 0.000000 1 2.500000 19.516000 57.663435 47.418750 14960 2 0.000000 -1 2.500000 19.516000 57.663435 47.418750 14961 2 0.000000 1 2.500000 21.812000 58.989032 50.931250 @@ -14979,7 +14979,7 @@ Atoms 14963 2 0.000000 1 2.500000 24.108000 62.965820 50.931250 14964 2 0.000000 -1 2.500000 24.108000 62.965820 50.931250 14965 2 0.000000 1 2.500000 17.220000 61.640224 54.443750 -14966 2 0.000000 -1.000000 2.500000 17.220000 61.640224 54.443750 +14966 2 0.000000 -1 2.500000 17.220000 61.640224 54.443750 14967 2 0.000000 1 2.500000 19.516000 57.663435 54.443750 14968 2 0.000000 -1 2.500000 19.516000 57.663435 54.443750 14969 2 0.000000 1 2.500000 21.812000 58.989032 57.956250 @@ -14987,7 +14987,7 @@ Atoms 14971 2 0.000000 1 2.500000 24.108000 62.965820 57.956250 14972 2 0.000000 -1 2.500000 24.108000 62.965820 57.956250 14973 2 0.000000 1 2.500000 17.220000 61.640224 61.468750 -14974 2 0.000000 -1.000000 2.500000 17.220000 61.640224 61.468750 +14974 2 0.000000 -1 2.500000 17.220000 61.640224 61.468750 14975 2 0.000000 1 2.500000 19.516000 57.663435 61.468750 14976 2 0.000000 -1 2.500000 19.516000 57.663435 61.468750 14977 2 0.000000 1 2.500000 26.404000 3.313991 1.756250 @@ -14995,7 +14995,7 @@ Atoms 14979 2 0.000000 1 2.500000 28.700000 7.290779 1.756250 14980 2 0.000000 -1 2.500000 28.700000 7.290779 1.756250 14981 2 0.000000 1 2.500000 21.812000 5.965183 5.268750 -14982 2 0.000000 -1.000000 2.500000 21.812000 5.965183 5.268750 +14982 2 0.000000 -1 2.500000 21.812000 5.965183 5.268750 14983 2 0.000000 1 2.500000 24.108000 1.988394 5.268750 14984 2 0.000000 -1 2.500000 24.108000 1.988394 5.268750 14985 2 0.000000 1 2.500000 26.404000 3.313991 8.781250 @@ -15003,7 +15003,7 @@ Atoms 14987 2 0.000000 1 2.500000 28.700000 7.290779 8.781250 14988 2 0.000000 -1 2.500000 28.700000 7.290779 8.781250 14989 2 0.000000 1 2.500000 21.812000 5.965183 12.293750 -14990 2 0.000000 -1.000000 2.500000 21.812000 5.965183 12.293750 +14990 2 0.000000 -1 2.500000 21.812000 5.965183 12.293750 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15007 2 0.000000 1 2.500000 24.108000 1.988394 26.343750 15008 2 0.000000 -1 2.500000 24.108000 1.988394 26.343750 15009 2 0.000000 1 2.500000 26.404000 3.313991 29.856250 @@ -15027,7 +15027,7 @@ Atoms 15011 2 0.000000 1 2.500000 28.700000 7.290779 29.856250 15012 2 0.000000 -1 2.500000 28.700000 7.290779 29.856250 15013 2 0.000000 1 2.500000 21.812000 5.965183 33.368750 -15014 2 0.000000 -1.000000 2.500000 21.812000 5.965183 33.368750 +15014 2 0.000000 -1 2.500000 21.812000 5.965183 33.368750 15015 2 0.000000 1 2.500000 24.108000 1.988394 33.368750 15016 2 0.000000 -1 2.500000 24.108000 1.988394 33.368750 15017 2 0.000000 1 2.500000 26.404000 3.313991 36.881250 @@ -15035,7 +15035,7 @@ Atoms 15019 2 0.000000 1 2.500000 28.700000 7.290779 36.881250 15020 2 0.000000 -1 2.500000 28.700000 7.290779 36.881250 15021 2 0.000000 1 2.500000 21.812000 5.965183 40.393750 -15022 2 0.000000 -1.000000 2.500000 21.812000 5.965183 40.393750 +15022 2 0.000000 -1 2.500000 21.812000 5.965183 40.393750 15023 2 0.000000 1 2.500000 24.108000 1.988394 40.393750 15024 2 0.000000 -1 2.500000 24.108000 1.988394 40.393750 15025 2 0.000000 1 2.500000 26.404000 3.313991 43.906250 @@ -15043,7 +15043,7 @@ Atoms 15027 2 0.000000 1 2.500000 28.700000 7.290779 43.906250 15028 2 0.000000 -1 2.500000 28.700000 7.290779 43.906250 15029 2 0.000000 1 2.500000 21.812000 5.965183 47.418750 -15030 2 0.000000 -1.000000 2.500000 21.812000 5.965183 47.418750 +15030 2 0.000000 -1 2.500000 21.812000 5.965183 47.418750 15031 2 0.000000 1 2.500000 24.108000 1.988394 47.418750 15032 2 0.000000 -1 2.500000 24.108000 1.988394 47.418750 15033 2 0.000000 1 2.500000 26.404000 3.313991 50.931250 @@ -15051,7 +15051,7 @@ Atoms 15035 2 0.000000 1 2.500000 28.700000 7.290779 50.931250 15036 2 0.000000 -1 2.500000 28.700000 7.290779 50.931250 15037 2 0.000000 1 2.500000 21.812000 5.965183 54.443750 -15038 2 0.000000 -1.000000 2.500000 21.812000 5.965183 54.443750 +15038 2 0.000000 -1 2.500000 21.812000 5.965183 54.443750 15039 2 0.000000 1 2.500000 24.108000 1.988394 54.443750 15040 2 0.000000 -1 2.500000 24.108000 1.988394 54.443750 15041 2 0.000000 1 2.500000 26.404000 3.313991 57.956250 @@ -15059,7 +15059,7 @@ Atoms 15043 2 0.000000 1 2.500000 28.700000 7.290779 57.956250 15044 2 0.000000 -1 2.500000 28.700000 7.290779 57.956250 15045 2 0.000000 1 2.500000 21.812000 5.965183 61.468750 -15046 2 0.000000 -1.000000 2.500000 21.812000 5.965183 61.468750 +15046 2 0.000000 -1 2.500000 21.812000 5.965183 61.468750 15047 2 0.000000 1 2.500000 24.108000 1.988394 61.468750 15048 2 0.000000 -1 2.500000 24.108000 1.988394 61.468750 15049 2 0.000000 1 2.500000 26.404000 11.267568 1.756250 @@ -15067,7 +15067,7 @@ Atoms 15051 2 0.000000 1 2.500000 28.700000 15.244357 1.756250 15052 2 0.000000 -1 2.500000 28.700000 15.244357 1.756250 15053 2 0.000000 1 2.500000 21.812000 13.918760 5.268750 -15054 2 0.000000 -1.000000 2.500000 21.812000 13.918760 5.268750 +15054 2 0.000000 -1 2.500000 21.812000 13.918760 5.268750 15055 2 0.000000 1 2.500000 24.108000 9.941972 5.268750 15056 2 0.000000 -1 2.500000 24.108000 9.941972 5.268750 15057 2 0.000000 1 2.500000 26.404000 11.267568 8.781250 @@ -15075,7 +15075,7 @@ Atoms 15059 2 0.000000 1 2.500000 28.700000 15.244357 8.781250 15060 2 0.000000 -1 2.500000 28.700000 15.244357 8.781250 15061 2 0.000000 1 2.500000 21.812000 13.918760 12.293750 -15062 2 0.000000 -1.000000 2.500000 21.812000 13.918760 12.293750 +15062 2 0.000000 -1 2.500000 21.812000 13.918760 12.293750 15063 2 0.000000 1 2.500000 24.108000 9.941972 12.293750 15064 2 0.000000 -1 2.500000 24.108000 9.941972 12.293750 15065 2 0.000000 1 2.500000 26.404000 11.267568 15.806250 @@ -15083,7 +15083,7 @@ Atoms 15067 2 0.000000 1 2.500000 28.700000 15.244357 15.806250 15068 2 0.000000 -1 2.500000 28.700000 15.244357 15.806250 15069 2 0.000000 1 2.500000 21.812000 13.918760 19.318750 -15070 2 0.000000 -1.000000 2.500000 21.812000 13.918760 19.318750 +15070 2 0.000000 -1 2.500000 21.812000 13.918760 19.318750 15071 2 0.000000 1 2.500000 24.108000 9.941972 19.318750 15072 2 0.000000 -1 2.500000 24.108000 9.941972 19.318750 15073 2 0.000000 1 2.500000 26.404000 11.267568 22.831250 @@ -15091,7 +15091,7 @@ Atoms 15075 2 0.000000 1 2.500000 28.700000 15.244357 22.831250 15076 2 0.000000 -1 2.500000 28.700000 15.244357 22.831250 15077 2 0.000000 1 2.500000 21.812000 13.918760 26.343750 -15078 2 0.000000 -1.000000 2.500000 21.812000 13.918760 26.343750 +15078 2 0.000000 -1 2.500000 21.812000 13.918760 26.343750 15079 2 0.000000 1 2.500000 24.108000 9.941972 26.343750 15080 2 0.000000 -1 2.500000 24.108000 9.941972 26.343750 15081 2 0.000000 1 2.500000 26.404000 11.267568 29.856250 @@ -15099,7 +15099,7 @@ Atoms 15083 2 0.000000 1 2.500000 28.700000 15.244357 29.856250 15084 2 0.000000 -1 2.500000 28.700000 15.244357 29.856250 15085 2 0.000000 1 2.500000 21.812000 13.918760 33.368750 -15086 2 0.000000 -1.000000 2.500000 21.812000 13.918760 33.368750 +15086 2 0.000000 -1 2.500000 21.812000 13.918760 33.368750 15087 2 0.000000 1 2.500000 24.108000 9.941972 33.368750 15088 2 0.000000 -1 2.500000 24.108000 9.941972 33.368750 15089 2 0.000000 1 2.500000 26.404000 11.267568 36.881250 @@ -15107,7 +15107,7 @@ Atoms 15091 2 0.000000 1 2.500000 28.700000 15.244357 36.881250 15092 2 0.000000 -1 2.500000 28.700000 15.244357 36.881250 15093 2 0.000000 1 2.500000 21.812000 13.918760 40.393750 -15094 2 0.000000 -1.000000 2.500000 21.812000 13.918760 40.393750 +15094 2 0.000000 -1 2.500000 21.812000 13.918760 40.393750 15095 2 0.000000 1 2.500000 24.108000 9.941972 40.393750 15096 2 0.000000 -1 2.500000 24.108000 9.941972 40.393750 15097 2 0.000000 1 2.500000 26.404000 11.267568 43.906250 @@ -15115,7 +15115,7 @@ Atoms 15099 2 0.000000 1 2.500000 28.700000 15.244357 43.906250 15100 2 0.000000 -1 2.500000 28.700000 15.244357 43.906250 15101 2 0.000000 1 2.500000 21.812000 13.918760 47.418750 -15102 2 0.000000 -1.000000 2.500000 21.812000 13.918760 47.418750 +15102 2 0.000000 -1 2.500000 21.812000 13.918760 47.418750 15103 2 0.000000 1 2.500000 24.108000 9.941972 47.418750 15104 2 0.000000 -1 2.500000 24.108000 9.941972 47.418750 15105 2 0.000000 1 2.500000 26.404000 11.267568 50.931250 @@ -15123,7 +15123,7 @@ Atoms 15107 2 0.000000 1 2.500000 28.700000 15.244357 50.931250 15108 2 0.000000 -1 2.500000 28.700000 15.244357 50.931250 15109 2 0.000000 1 2.500000 21.812000 13.918760 54.443750 -15110 2 0.000000 -1.000000 2.500000 21.812000 13.918760 54.443750 +15110 2 0.000000 -1 2.500000 21.812000 13.918760 54.443750 15111 2 0.000000 1 2.500000 24.108000 9.941972 54.443750 15112 2 0.000000 -1 2.500000 24.108000 9.941972 54.443750 15113 2 0.000000 1 2.500000 26.404000 11.267568 57.956250 @@ -15131,7 +15131,7 @@ Atoms 15115 2 0.000000 1 2.500000 28.700000 15.244357 57.956250 15116 2 0.000000 -1 2.500000 28.700000 15.244357 57.956250 15117 2 0.000000 1 2.500000 21.812000 13.918760 61.468750 -15118 2 0.000000 -1.000000 2.500000 21.812000 13.918760 61.468750 +15118 2 0.000000 -1 2.500000 21.812000 13.918760 61.468750 15119 2 0.000000 1 2.500000 24.108000 9.941972 61.468750 15120 2 0.000000 -1 2.500000 24.108000 9.941972 61.468750 15121 2 0.000000 1 2.500000 26.404000 19.221145 1.756250 @@ -15139,7 +15139,7 @@ Atoms 15123 2 0.000000 1 2.500000 28.700000 23.197934 1.756250 15124 2 0.000000 -1 2.500000 28.700000 23.197934 1.756250 15125 2 0.000000 1 2.500000 21.812000 21.872338 5.268750 -15126 2 0.000000 -1.000000 2.500000 21.812000 21.872338 5.268750 +15126 2 0.000000 -1 2.500000 21.812000 21.872338 5.268750 15127 2 0.000000 1 2.500000 24.108000 17.895549 5.268750 15128 2 0.000000 -1 2.500000 24.108000 17.895549 5.268750 15129 2 0.000000 1 2.500000 26.404000 19.221145 8.781250 @@ -15147,7 +15147,7 @@ Atoms 15131 2 0.000000 1 2.500000 28.700000 23.197934 8.781250 15132 2 0.000000 -1 2.500000 28.700000 23.197934 8.781250 15133 2 0.000000 1 2.500000 21.812000 21.872338 12.293750 -15134 2 0.000000 -1.000000 2.500000 21.812000 21.872338 12.293750 +15134 2 0.000000 -1 2.500000 21.812000 21.872338 12.293750 15135 2 0.000000 1 2.500000 24.108000 17.895549 12.293750 15136 2 0.000000 -1 2.500000 24.108000 17.895549 12.293750 15137 2 0.000000 1 2.500000 26.404000 19.221145 15.806250 @@ -15155,7 +15155,7 @@ Atoms 15139 2 0.000000 1 2.500000 28.700000 23.197934 15.806250 15140 2 0.000000 -1 2.500000 28.700000 23.197934 15.806250 15141 2 0.000000 1 2.500000 21.812000 21.872338 19.318750 -15142 2 0.000000 -1.000000 2.500000 21.812000 21.872338 19.318750 +15142 2 0.000000 -1 2.500000 21.812000 21.872338 19.318750 15143 2 0.000000 1 2.500000 24.108000 17.895549 19.318750 15144 2 0.000000 -1 2.500000 24.108000 17.895549 19.318750 15145 2 0.000000 1 2.500000 26.404000 19.221145 22.831250 @@ -15163,7 +15163,7 @@ Atoms 15147 2 0.000000 1 2.500000 28.700000 23.197934 22.831250 15148 2 0.000000 -1 2.500000 28.700000 23.197934 22.831250 15149 2 0.000000 1 2.500000 21.812000 21.872338 26.343750 -15150 2 0.000000 -1.000000 2.500000 21.812000 21.872338 26.343750 +15150 2 0.000000 -1 2.500000 21.812000 21.872338 26.343750 15151 2 0.000000 1 2.500000 24.108000 17.895549 26.343750 15152 2 0.000000 -1 2.500000 24.108000 17.895549 26.343750 15153 2 0.000000 1 2.500000 26.404000 19.221145 29.856250 @@ -15171,7 +15171,7 @@ Atoms 15155 2 0.000000 1 2.500000 28.700000 23.197934 29.856250 15156 2 0.000000 -1 2.500000 28.700000 23.197934 29.856250 15157 2 0.000000 1 2.500000 21.812000 21.872338 33.368750 -15158 2 0.000000 -1.000000 2.500000 21.812000 21.872338 33.368750 +15158 2 0.000000 -1 2.500000 21.812000 21.872338 33.368750 15159 2 0.000000 1 2.500000 24.108000 17.895549 33.368750 15160 2 0.000000 -1 2.500000 24.108000 17.895549 33.368750 15161 2 0.000000 1 2.500000 26.404000 19.221145 36.881250 @@ -15179,7 +15179,7 @@ Atoms 15163 2 0.000000 1 2.500000 28.700000 23.197934 36.881250 15164 2 0.000000 -1 2.500000 28.700000 23.197934 36.881250 15165 2 0.000000 1 2.500000 21.812000 21.872338 40.393750 -15166 2 0.000000 -1.000000 2.500000 21.812000 21.872338 40.393750 +15166 2 0.000000 -1 2.500000 21.812000 21.872338 40.393750 15167 2 0.000000 1 2.500000 24.108000 17.895549 40.393750 15168 2 0.000000 -1 2.500000 24.108000 17.895549 40.393750 15169 2 0.000000 1 2.500000 26.404000 19.221145 43.906250 @@ -15187,7 +15187,7 @@ Atoms 15171 2 0.000000 1 2.500000 28.700000 23.197934 43.906250 15172 2 0.000000 -1 2.500000 28.700000 23.197934 43.906250 15173 2 0.000000 1 2.500000 21.812000 21.872338 47.418750 -15174 2 0.000000 -1.000000 2.500000 21.812000 21.872338 47.418750 +15174 2 0.000000 -1 2.500000 21.812000 21.872338 47.418750 15175 2 0.000000 1 2.500000 24.108000 17.895549 47.418750 15176 2 0.000000 -1 2.500000 24.108000 17.895549 47.418750 15177 2 0.000000 1 2.500000 26.404000 19.221145 50.931250 @@ -15195,7 +15195,7 @@ Atoms 15179 2 0.000000 1 2.500000 28.700000 23.197934 50.931250 15180 2 0.000000 -1 2.500000 28.700000 23.197934 50.931250 15181 2 0.000000 1 2.500000 21.812000 21.872338 54.443750 -15182 2 0.000000 -1.000000 2.500000 21.812000 21.872338 54.443750 +15182 2 0.000000 -1 2.500000 21.812000 21.872338 54.443750 15183 2 0.000000 1 2.500000 24.108000 17.895549 54.443750 15184 2 0.000000 -1 2.500000 24.108000 17.895549 54.443750 15185 2 0.000000 1 2.500000 26.404000 19.221145 57.956250 @@ -15203,7 +15203,7 @@ Atoms 15187 2 0.000000 1 2.500000 28.700000 23.197934 57.956250 15188 2 0.000000 -1 2.500000 28.700000 23.197934 57.956250 15189 2 0.000000 1 2.500000 21.812000 21.872338 61.468750 -15190 2 0.000000 -1.000000 2.500000 21.812000 21.872338 61.468750 +15190 2 0.000000 -1 2.500000 21.812000 21.872338 61.468750 15191 2 0.000000 1 2.500000 24.108000 17.895549 61.468750 15192 2 0.000000 -1 2.500000 24.108000 17.895549 61.468750 15193 2 0.000000 1 2.500000 26.404000 27.174722 1.756250 @@ -15211,7 +15211,7 @@ Atoms 15195 2 0.000000 1 2.500000 28.700000 31.151511 1.756250 15196 2 0.000000 -1 2.500000 28.700000 31.151511 1.756250 15197 2 0.000000 1 2.500000 21.812000 29.825915 5.268750 -15198 2 0.000000 -1.000000 2.500000 21.812000 29.825915 5.268750 +15198 2 0.000000 -1 2.500000 21.812000 29.825915 5.268750 15199 2 0.000000 1 2.500000 24.108000 25.849126 5.268750 15200 2 0.000000 -1 2.500000 24.108000 25.849126 5.268750 15201 2 0.000000 1 2.500000 26.404000 27.174722 8.781250 @@ -15219,7 +15219,7 @@ Atoms 15203 2 0.000000 1 2.500000 28.700000 31.151511 8.781250 15204 2 0.000000 -1 2.500000 28.700000 31.151511 8.781250 15205 2 0.000000 1 2.500000 21.812000 29.825915 12.293750 -15206 2 0.000000 -1.000000 2.500000 21.812000 29.825915 12.293750 +15206 2 0.000000 -1 2.500000 21.812000 29.825915 12.293750 15207 2 0.000000 1 2.500000 24.108000 25.849126 12.293750 15208 2 0.000000 -1 2.500000 24.108000 25.849126 12.293750 15209 2 0.000000 1 2.500000 26.404000 27.174722 15.806250 @@ -15227,7 +15227,7 @@ Atoms 15211 2 0.000000 1 2.500000 28.700000 31.151511 15.806250 15212 2 0.000000 -1 2.500000 28.700000 31.151511 15.806250 15213 2 0.000000 1 2.500000 21.812000 29.825915 19.318750 -15214 2 0.000000 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29.825915 47.418750 -15246 2 0.000000 -1.000000 2.500000 21.812000 29.825915 47.418750 +15246 2 0.000000 -1 2.500000 21.812000 29.825915 47.418750 15247 2 0.000000 1 2.500000 24.108000 25.849126 47.418750 15248 2 0.000000 -1 2.500000 24.108000 25.849126 47.418750 15249 2 0.000000 1 2.500000 26.404000 27.174722 50.931250 @@ -15267,7 +15267,7 @@ Atoms 15251 2 0.000000 1 2.500000 28.700000 31.151511 50.931250 15252 2 0.000000 -1 2.500000 28.700000 31.151511 50.931250 15253 2 0.000000 1 2.500000 21.812000 29.825915 54.443750 -15254 2 0.000000 -1.000000 2.500000 21.812000 29.825915 54.443750 +15254 2 0.000000 -1 2.500000 21.812000 29.825915 54.443750 15255 2 0.000000 1 2.500000 24.108000 25.849126 54.443750 15256 2 0.000000 -1 2.500000 24.108000 25.849126 54.443750 15257 2 0.000000 1 2.500000 26.404000 27.174722 57.956250 @@ -15275,7 +15275,7 @@ Atoms 15259 2 0.000000 1 2.500000 28.700000 31.151511 57.956250 15260 2 0.000000 -1 2.500000 28.700000 31.151511 57.956250 15261 2 0.000000 1 2.500000 21.812000 29.825915 61.468750 -15262 2 0.000000 -1.000000 2.500000 21.812000 29.825915 61.468750 +15262 2 0.000000 -1 2.500000 21.812000 29.825915 61.468750 15263 2 0.000000 1 2.500000 24.108000 25.849126 61.468750 15264 2 0.000000 -1 2.500000 24.108000 25.849126 61.468750 15265 2 0.000000 1 2.500000 26.404000 35.128300 1.756250 @@ -15283,7 +15283,7 @@ Atoms 15267 2 0.000000 1 2.500000 28.700000 39.105088 1.756250 15268 2 0.000000 -1 2.500000 28.700000 39.105088 1.756250 15269 2 0.000000 1 2.500000 21.812000 37.779492 5.268750 -15270 2 0.000000 -1.000000 2.500000 21.812000 37.779492 5.268750 +15270 2 0.000000 -1 2.500000 21.812000 37.779492 5.268750 15271 2 0.000000 1 2.500000 24.108000 33.802704 5.268750 15272 2 0.000000 -1 2.500000 24.108000 33.802704 5.268750 15273 2 0.000000 1 2.500000 26.404000 35.128300 8.781250 @@ -15291,7 +15291,7 @@ Atoms 15275 2 0.000000 1 2.500000 28.700000 39.105088 8.781250 15276 2 0.000000 -1 2.500000 28.700000 39.105088 8.781250 15277 2 0.000000 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39.105088 36.881250 15309 2 0.000000 1 2.500000 21.812000 37.779492 40.393750 -15310 2 0.000000 -1.000000 2.500000 21.812000 37.779492 40.393750 +15310 2 0.000000 -1 2.500000 21.812000 37.779492 40.393750 15311 2 0.000000 1 2.500000 24.108000 33.802704 40.393750 15312 2 0.000000 -1 2.500000 24.108000 33.802704 40.393750 15313 2 0.000000 1 2.500000 26.404000 35.128300 43.906250 @@ -15331,7 +15331,7 @@ Atoms 15315 2 0.000000 1 2.500000 28.700000 39.105088 43.906250 15316 2 0.000000 -1 2.500000 28.700000 39.105088 43.906250 15317 2 0.000000 1 2.500000 21.812000 37.779492 47.418750 -15318 2 0.000000 -1.000000 2.500000 21.812000 37.779492 47.418750 +15318 2 0.000000 -1 2.500000 21.812000 37.779492 47.418750 15319 2 0.000000 1 2.500000 24.108000 33.802704 47.418750 15320 2 0.000000 -1 2.500000 24.108000 33.802704 47.418750 15321 2 0.000000 1 2.500000 26.404000 35.128300 50.931250 @@ -15339,7 +15339,7 @@ Atoms 15323 2 0.000000 1 2.500000 28.700000 39.105088 50.931250 15324 2 0.000000 -1 2.500000 28.700000 39.105088 50.931250 15325 2 0.000000 1 2.500000 21.812000 37.779492 54.443750 -15326 2 0.000000 -1.000000 2.500000 21.812000 37.779492 54.443750 +15326 2 0.000000 -1 2.500000 21.812000 37.779492 54.443750 15327 2 0.000000 1 2.500000 24.108000 33.802704 54.443750 15328 2 0.000000 -1 2.500000 24.108000 33.802704 54.443750 15329 2 0.000000 1 2.500000 26.404000 35.128300 57.956250 @@ -15347,7 +15347,7 @@ Atoms 15331 2 0.000000 1 2.500000 28.700000 39.105088 57.956250 15332 2 0.000000 -1 2.500000 28.700000 39.105088 57.956250 15333 2 0.000000 1 2.500000 21.812000 37.779492 61.468750 -15334 2 0.000000 -1.000000 2.500000 21.812000 37.779492 61.468750 +15334 2 0.000000 -1 2.500000 21.812000 37.779492 61.468750 15335 2 0.000000 1 2.500000 24.108000 33.802704 61.468750 15336 2 0.000000 -1 2.500000 24.108000 33.802704 61.468750 15337 2 0.000000 1 2.500000 26.404000 43.081877 1.756250 @@ -15355,7 +15355,7 @@ Atoms 15339 2 0.000000 1 2.500000 28.700000 47.058666 1.756250 15340 2 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15356 2 0.000000 -1 2.500000 28.700000 47.058666 15.806250 15357 2 0.000000 1 2.500000 21.812000 45.733070 19.318750 -15358 2 0.000000 -1.000000 2.500000 21.812000 45.733070 19.318750 +15358 2 0.000000 -1 2.500000 21.812000 45.733070 19.318750 15359 2 0.000000 1 2.500000 24.108000 41.756281 19.318750 15360 2 0.000000 -1 2.500000 24.108000 41.756281 19.318750 15361 2 0.000000 1 2.500000 26.404000 43.081877 22.831250 @@ -15379,7 +15379,7 @@ Atoms 15363 2 0.000000 1 2.500000 28.700000 47.058666 22.831250 15364 2 0.000000 -1 2.500000 28.700000 47.058666 22.831250 15365 2 0.000000 1 2.500000 21.812000 45.733070 26.343750 -15366 2 0.000000 -1.000000 2.500000 21.812000 45.733070 26.343750 +15366 2 0.000000 -1 2.500000 21.812000 45.733070 26.343750 15367 2 0.000000 1 2.500000 24.108000 41.756281 26.343750 15368 2 0.000000 -1 2.500000 24.108000 41.756281 26.343750 15369 2 0.000000 1 2.500000 26.404000 43.081877 29.856250 @@ -15387,7 +15387,7 @@ Atoms 15371 2 0.000000 1 2.500000 28.700000 47.058666 29.856250 15372 2 0.000000 -1 2.500000 28.700000 47.058666 29.856250 15373 2 0.000000 1 2.500000 21.812000 45.733070 33.368750 -15374 2 0.000000 -1.000000 2.500000 21.812000 45.733070 33.368750 +15374 2 0.000000 -1 2.500000 21.812000 45.733070 33.368750 15375 2 0.000000 1 2.500000 24.108000 41.756281 33.368750 15376 2 0.000000 -1 2.500000 24.108000 41.756281 33.368750 15377 2 0.000000 1 2.500000 26.404000 43.081877 36.881250 @@ -15395,7 +15395,7 @@ Atoms 15379 2 0.000000 1 2.500000 28.700000 47.058666 36.881250 15380 2 0.000000 -1 2.500000 28.700000 47.058666 36.881250 15381 2 0.000000 1 2.500000 21.812000 45.733070 40.393750 -15382 2 0.000000 -1.000000 2.500000 21.812000 45.733070 40.393750 +15382 2 0.000000 -1 2.500000 21.812000 45.733070 40.393750 15383 2 0.000000 1 2.500000 24.108000 41.756281 40.393750 15384 2 0.000000 -1 2.500000 24.108000 41.756281 40.393750 15385 2 0.000000 1 2.500000 26.404000 43.081877 43.906250 @@ -15403,7 +15403,7 @@ Atoms 15387 2 0.000000 1 2.500000 28.700000 47.058666 43.906250 15388 2 0.000000 -1 2.500000 28.700000 47.058666 43.906250 15389 2 0.000000 1 2.500000 21.812000 45.733070 47.418750 -15390 2 0.000000 -1.000000 2.500000 21.812000 45.733070 47.418750 +15390 2 0.000000 -1 2.500000 21.812000 45.733070 47.418750 15391 2 0.000000 1 2.500000 24.108000 41.756281 47.418750 15392 2 0.000000 -1 2.500000 24.108000 41.756281 47.418750 15393 2 0.000000 1 2.500000 26.404000 43.081877 50.931250 @@ -15411,7 +15411,7 @@ Atoms 15395 2 0.000000 1 2.500000 28.700000 47.058666 50.931250 15396 2 0.000000 -1 2.500000 28.700000 47.058666 50.931250 15397 2 0.000000 1 2.500000 21.812000 45.733070 54.443750 -15398 2 0.000000 -1.000000 2.500000 21.812000 45.733070 54.443750 +15398 2 0.000000 -1 2.500000 21.812000 45.733070 54.443750 15399 2 0.000000 1 2.500000 24.108000 41.756281 54.443750 15400 2 0.000000 -1 2.500000 24.108000 41.756281 54.443750 15401 2 0.000000 1 2.500000 26.404000 43.081877 57.956250 @@ -15419,7 +15419,7 @@ Atoms 15403 2 0.000000 1 2.500000 28.700000 47.058666 57.956250 15404 2 0.000000 -1 2.500000 28.700000 47.058666 57.956250 15405 2 0.000000 1 2.500000 21.812000 45.733070 61.468750 -15406 2 0.000000 -1.000000 2.500000 21.812000 45.733070 61.468750 +15406 2 0.000000 -1 2.500000 21.812000 45.733070 61.468750 15407 2 0.000000 1 2.500000 24.108000 41.756281 61.468750 15408 2 0.000000 -1 2.500000 24.108000 41.756281 61.468750 15409 2 0.000000 1 2.500000 26.404000 51.035454 1.756250 @@ -15427,7 +15427,7 @@ Atoms 15411 2 0.000000 1 2.500000 28.700000 55.012243 1.756250 15412 2 0.000000 -1 2.500000 28.700000 55.012243 1.756250 15413 2 0.000000 1 2.500000 21.812000 53.686647 5.268750 -15414 2 0.000000 -1.000000 2.500000 21.812000 53.686647 5.268750 +15414 2 0.000000 -1 2.500000 21.812000 53.686647 5.268750 15415 2 0.000000 1 2.500000 24.108000 49.709858 5.268750 15416 2 0.000000 -1 2.500000 24.108000 49.709858 5.268750 15417 2 0.000000 1 2.500000 26.404000 51.035454 8.781250 @@ -15435,7 +15435,7 @@ Atoms 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36.881250 @@ -15467,7 +15467,7 @@ Atoms 15451 2 0.000000 1 2.500000 28.700000 55.012243 36.881250 15452 2 0.000000 -1 2.500000 28.700000 55.012243 36.881250 15453 2 0.000000 1 2.500000 21.812000 53.686647 40.393750 -15454 2 0.000000 -1.000000 2.500000 21.812000 53.686647 40.393750 +15454 2 0.000000 -1 2.500000 21.812000 53.686647 40.393750 15455 2 0.000000 1 2.500000 24.108000 49.709858 40.393750 15456 2 0.000000 -1 2.500000 24.108000 49.709858 40.393750 15457 2 0.000000 1 2.500000 26.404000 51.035454 43.906250 @@ -15475,7 +15475,7 @@ Atoms 15459 2 0.000000 1 2.500000 28.700000 55.012243 43.906250 15460 2 0.000000 -1 2.500000 28.700000 55.012243 43.906250 15461 2 0.000000 1 2.500000 21.812000 53.686647 47.418750 -15462 2 0.000000 -1.000000 2.500000 21.812000 53.686647 47.418750 +15462 2 0.000000 -1 2.500000 21.812000 53.686647 47.418750 15463 2 0.000000 1 2.500000 24.108000 49.709858 47.418750 15464 2 0.000000 -1 2.500000 24.108000 49.709858 47.418750 15465 2 0.000000 1 2.500000 26.404000 51.035454 50.931250 @@ -15483,7 +15483,7 @@ Atoms 15467 2 0.000000 1 2.500000 28.700000 55.012243 50.931250 15468 2 0.000000 -1 2.500000 28.700000 55.012243 50.931250 15469 2 0.000000 1 2.500000 21.812000 53.686647 54.443750 -15470 2 0.000000 -1.000000 2.500000 21.812000 53.686647 54.443750 +15470 2 0.000000 -1 2.500000 21.812000 53.686647 54.443750 15471 2 0.000000 1 2.500000 24.108000 49.709858 54.443750 15472 2 0.000000 -1 2.500000 24.108000 49.709858 54.443750 15473 2 0.000000 1 2.500000 26.404000 51.035454 57.956250 @@ -15491,7 +15491,7 @@ Atoms 15475 2 0.000000 1 2.500000 28.700000 55.012243 57.956250 15476 2 0.000000 -1 2.500000 28.700000 55.012243 57.956250 15477 2 0.000000 1 2.500000 21.812000 53.686647 61.468750 -15478 2 0.000000 -1.000000 2.500000 21.812000 53.686647 61.468750 +15478 2 0.000000 -1 2.500000 21.812000 53.686647 61.468750 15479 2 0.000000 1 2.500000 24.108000 49.709858 61.468750 15480 2 0.000000 -1 2.500000 24.108000 49.709858 61.468750 15481 2 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2 0.000000 1 2.500000 26.404000 58.989032 15.806250 @@ -15515,7 +15515,7 @@ Atoms 15499 2 0.000000 1 2.500000 28.700000 62.965820 15.806250 15500 2 0.000000 -1 2.500000 28.700000 62.965820 15.806250 15501 2 0.000000 1 2.500000 21.812000 61.640224 19.318750 -15502 2 0.000000 -1.000000 2.500000 21.812000 61.640224 19.318750 +15502 2 0.000000 -1 2.500000 21.812000 61.640224 19.318750 15503 2 0.000000 1 2.500000 24.108000 57.663435 19.318750 15504 2 0.000000 -1 2.500000 24.108000 57.663435 19.318750 15505 2 0.000000 1 2.500000 26.404000 58.989032 22.831250 @@ -15523,7 +15523,7 @@ Atoms 15507 2 0.000000 1 2.500000 28.700000 62.965820 22.831250 15508 2 0.000000 -1 2.500000 28.700000 62.965820 22.831250 15509 2 0.000000 1 2.500000 21.812000 61.640224 26.343750 -15510 2 0.000000 -1.000000 2.500000 21.812000 61.640224 26.343750 +15510 2 0.000000 -1 2.500000 21.812000 61.640224 26.343750 15511 2 0.000000 1 2.500000 24.108000 57.663435 26.343750 15512 2 0.000000 -1 2.500000 24.108000 57.663435 26.343750 15513 2 0.000000 1 2.500000 26.404000 58.989032 29.856250 @@ -15531,7 +15531,7 @@ Atoms 15515 2 0.000000 1 2.500000 28.700000 62.965820 29.856250 15516 2 0.000000 -1 2.500000 28.700000 62.965820 29.856250 15517 2 0.000000 1 2.500000 21.812000 61.640224 33.368750 -15518 2 0.000000 -1.000000 2.500000 21.812000 61.640224 33.368750 +15518 2 0.000000 -1 2.500000 21.812000 61.640224 33.368750 15519 2 0.000000 1 2.500000 24.108000 57.663435 33.368750 15520 2 0.000000 -1 2.500000 24.108000 57.663435 33.368750 15521 2 0.000000 1 2.500000 26.404000 58.989032 36.881250 @@ -15539,7 +15539,7 @@ Atoms 15523 2 0.000000 1 2.500000 28.700000 62.965820 36.881250 15524 2 0.000000 -1 2.500000 28.700000 62.965820 36.881250 15525 2 0.000000 1 2.500000 21.812000 61.640224 40.393750 -15526 2 0.000000 -1.000000 2.500000 21.812000 61.640224 40.393750 +15526 2 0.000000 -1 2.500000 21.812000 61.640224 40.393750 15527 2 0.000000 1 2.500000 24.108000 57.663435 40.393750 15528 2 0.000000 -1 2.500000 24.108000 57.663435 40.393750 15529 2 0.000000 1 2.500000 26.404000 58.989032 43.906250 @@ -15547,7 +15547,7 @@ Atoms 15531 2 0.000000 1 2.500000 28.700000 62.965820 43.906250 15532 2 0.000000 -1 2.500000 28.700000 62.965820 43.906250 15533 2 0.000000 1 2.500000 21.812000 61.640224 47.418750 -15534 2 0.000000 -1.000000 2.500000 21.812000 61.640224 47.418750 +15534 2 0.000000 -1 2.500000 21.812000 61.640224 47.418750 15535 2 0.000000 1 2.500000 24.108000 57.663435 47.418750 15536 2 0.000000 -1 2.500000 24.108000 57.663435 47.418750 15537 2 0.000000 1 2.500000 26.404000 58.989032 50.931250 @@ -15555,7 +15555,7 @@ Atoms 15539 2 0.000000 1 2.500000 28.700000 62.965820 50.931250 15540 2 0.000000 -1 2.500000 28.700000 62.965820 50.931250 15541 2 0.000000 1 2.500000 21.812000 61.640224 54.443750 -15542 2 0.000000 -1.000000 2.500000 21.812000 61.640224 54.443750 +15542 2 0.000000 -1 2.500000 21.812000 61.640224 54.443750 15543 2 0.000000 1 2.500000 24.108000 57.663435 54.443750 15544 2 0.000000 -1 2.500000 24.108000 57.663435 54.443750 15545 2 0.000000 1 2.500000 26.404000 58.989032 57.956250 @@ -15563,7 +15563,7 @@ Atoms 15547 2 0.000000 1 2.500000 28.700000 62.965820 57.956250 15548 2 0.000000 -1 2.500000 28.700000 62.965820 57.956250 15549 2 0.000000 1 2.500000 21.812000 61.640224 61.468750 -15550 2 0.000000 -1.000000 2.500000 21.812000 61.640224 61.468750 +15550 2 0.000000 -1 2.500000 21.812000 61.640224 61.468750 15551 2 0.000000 1 2.500000 24.108000 57.663435 61.468750 15552 2 0.000000 -1 2.500000 24.108000 57.663435 61.468750 15553 2 0.000000 1 2.500000 30.996000 3.313991 1.756250 @@ -15571,7 +15571,7 @@ Atoms 15555 2 0.000000 1 2.500000 33.292000 7.290779 1.756250 15556 2 0.000000 -1 2.500000 33.292000 7.290779 1.756250 15557 2 0.000000 1 2.500000 26.404000 5.965183 5.268750 -15558 2 0.000000 -1.000000 2.500000 26.404000 5.965183 5.268750 +15558 2 0.000000 -1 2.500000 26.404000 5.965183 5.268750 15559 2 0.000000 1 2.500000 28.700000 1.988394 5.268750 15560 2 0.000000 -1 2.500000 28.700000 1.988394 5.268750 15561 2 0.000000 1 2.500000 30.996000 3.313991 8.781250 @@ -15579,7 +15579,7 @@ Atoms 15563 2 0.000000 1 2.500000 33.292000 7.290779 8.781250 15564 2 0.000000 -1 2.500000 33.292000 7.290779 8.781250 15565 2 0.000000 1 2.500000 26.404000 5.965183 12.293750 -15566 2 0.000000 -1.000000 2.500000 26.404000 5.965183 12.293750 +15566 2 0.000000 -1 2.500000 26.404000 5.965183 12.293750 15567 2 0.000000 1 2.500000 28.700000 1.988394 12.293750 15568 2 0.000000 -1 2.500000 28.700000 1.988394 12.293750 15569 2 0.000000 1 2.500000 30.996000 3.313991 15.806250 @@ -15587,7 +15587,7 @@ Atoms 15571 2 0.000000 1 2.500000 33.292000 7.290779 15.806250 15572 2 0.000000 -1 2.500000 33.292000 7.290779 15.806250 15573 2 0.000000 1 2.500000 26.404000 5.965183 19.318750 -15574 2 0.000000 -1.000000 2.500000 26.404000 5.965183 19.318750 +15574 2 0.000000 -1 2.500000 26.404000 5.965183 19.318750 15575 2 0.000000 1 2.500000 28.700000 1.988394 19.318750 15576 2 0.000000 -1 2.500000 28.700000 1.988394 19.318750 15577 2 0.000000 1 2.500000 30.996000 3.313991 22.831250 @@ -15595,7 +15595,7 @@ Atoms 15579 2 0.000000 1 2.500000 33.292000 7.290779 22.831250 15580 2 0.000000 -1 2.500000 33.292000 7.290779 22.831250 15581 2 0.000000 1 2.500000 26.404000 5.965183 26.343750 -15582 2 0.000000 -1.000000 2.500000 26.404000 5.965183 26.343750 +15582 2 0.000000 -1 2.500000 26.404000 5.965183 26.343750 15583 2 0.000000 1 2.500000 28.700000 1.988394 26.343750 15584 2 0.000000 -1 2.500000 28.700000 1.988394 26.343750 15585 2 0.000000 1 2.500000 30.996000 3.313991 29.856250 @@ -15603,7 +15603,7 @@ Atoms 15587 2 0.000000 1 2.500000 33.292000 7.290779 29.856250 15588 2 0.000000 -1 2.500000 33.292000 7.290779 29.856250 15589 2 0.000000 1 2.500000 26.404000 5.965183 33.368750 -15590 2 0.000000 -1.000000 2.500000 26.404000 5.965183 33.368750 +15590 2 0.000000 -1 2.500000 26.404000 5.965183 33.368750 15591 2 0.000000 1 2.500000 28.700000 1.988394 33.368750 15592 2 0.000000 -1 2.500000 28.700000 1.988394 33.368750 15593 2 0.000000 1 2.500000 30.996000 3.313991 36.881250 @@ -15611,7 +15611,7 @@ Atoms 15595 2 0.000000 1 2.500000 33.292000 7.290779 36.881250 15596 2 0.000000 -1 2.500000 33.292000 7.290779 36.881250 15597 2 0.000000 1 2.500000 26.404000 5.965183 40.393750 -15598 2 0.000000 -1.000000 2.500000 26.404000 5.965183 40.393750 +15598 2 0.000000 -1 2.500000 26.404000 5.965183 40.393750 15599 2 0.000000 1 2.500000 28.700000 1.988394 40.393750 15600 2 0.000000 -1 2.500000 28.700000 1.988394 40.393750 15601 2 0.000000 1 2.500000 30.996000 3.313991 43.906250 @@ -15619,7 +15619,7 @@ Atoms 15603 2 0.000000 1 2.500000 33.292000 7.290779 43.906250 15604 2 0.000000 -1 2.500000 33.292000 7.290779 43.906250 15605 2 0.000000 1 2.500000 26.404000 5.965183 47.418750 -15606 2 0.000000 -1.000000 2.500000 26.404000 5.965183 47.418750 +15606 2 0.000000 -1 2.500000 26.404000 5.965183 47.418750 15607 2 0.000000 1 2.500000 28.700000 1.988394 47.418750 15608 2 0.000000 -1 2.500000 28.700000 1.988394 47.418750 15609 2 0.000000 1 2.500000 30.996000 3.313991 50.931250 @@ -15627,7 +15627,7 @@ Atoms 15611 2 0.000000 1 2.500000 33.292000 7.290779 50.931250 15612 2 0.000000 -1 2.500000 33.292000 7.290779 50.931250 15613 2 0.000000 1 2.500000 26.404000 5.965183 54.443750 -15614 2 0.000000 -1.000000 2.500000 26.404000 5.965183 54.443750 +15614 2 0.000000 -1 2.500000 26.404000 5.965183 54.443750 15615 2 0.000000 1 2.500000 28.700000 1.988394 54.443750 15616 2 0.000000 -1 2.500000 28.700000 1.988394 54.443750 15617 2 0.000000 1 2.500000 30.996000 3.313991 57.956250 @@ -15635,7 +15635,7 @@ Atoms 15619 2 0.000000 1 2.500000 33.292000 7.290779 57.956250 15620 2 0.000000 -1 2.500000 33.292000 7.290779 57.956250 15621 2 0.000000 1 2.500000 26.404000 5.965183 61.468750 -15622 2 0.000000 -1.000000 2.500000 26.404000 5.965183 61.468750 +15622 2 0.000000 -1 2.500000 26.404000 5.965183 61.468750 15623 2 0.000000 1 2.500000 28.700000 1.988394 61.468750 15624 2 0.000000 -1 2.500000 28.700000 1.988394 61.468750 15625 2 0.000000 1 2.500000 30.996000 11.267568 1.756250 @@ -15643,7 +15643,7 @@ Atoms 15627 2 0.000000 1 2.500000 33.292000 15.244357 1.756250 15628 2 0.000000 -1 2.500000 33.292000 15.244357 1.756250 15629 2 0.000000 1 2.500000 26.404000 13.918760 5.268750 -15630 2 0.000000 -1.000000 2.500000 26.404000 13.918760 5.268750 +15630 2 0.000000 -1 2.500000 26.404000 13.918760 5.268750 15631 2 0.000000 1 2.500000 28.700000 9.941972 5.268750 15632 2 0.000000 -1 2.500000 28.700000 9.941972 5.268750 15633 2 0.000000 1 2.500000 30.996000 11.267568 8.781250 @@ -15651,7 +15651,7 @@ Atoms 15635 2 0.000000 1 2.500000 33.292000 15.244357 8.781250 15636 2 0.000000 -1 2.500000 33.292000 15.244357 8.781250 15637 2 0.000000 1 2.500000 26.404000 13.918760 12.293750 -15638 2 0.000000 -1.000000 2.500000 26.404000 13.918760 12.293750 +15638 2 0.000000 -1 2.500000 26.404000 13.918760 12.293750 15639 2 0.000000 1 2.500000 28.700000 9.941972 12.293750 15640 2 0.000000 -1 2.500000 28.700000 9.941972 12.293750 15641 2 0.000000 1 2.500000 30.996000 11.267568 15.806250 @@ -15659,7 +15659,7 @@ Atoms 15643 2 0.000000 1 2.500000 33.292000 15.244357 15.806250 15644 2 0.000000 -1 2.500000 33.292000 15.244357 15.806250 15645 2 0.000000 1 2.500000 26.404000 13.918760 19.318750 -15646 2 0.000000 -1.000000 2.500000 26.404000 13.918760 19.318750 +15646 2 0.000000 -1 2.500000 26.404000 13.918760 19.318750 15647 2 0.000000 1 2.500000 28.700000 9.941972 19.318750 15648 2 0.000000 -1 2.500000 28.700000 9.941972 19.318750 15649 2 0.000000 1 2.500000 30.996000 11.267568 22.831250 @@ -15667,7 +15667,7 @@ Atoms 15651 2 0.000000 1 2.500000 33.292000 15.244357 22.831250 15652 2 0.000000 -1 2.500000 33.292000 15.244357 22.831250 15653 2 0.000000 1 2.500000 26.404000 13.918760 26.343750 -15654 2 0.000000 -1.000000 2.500000 26.404000 13.918760 26.343750 +15654 2 0.000000 -1 2.500000 26.404000 13.918760 26.343750 15655 2 0.000000 1 2.500000 28.700000 9.941972 26.343750 15656 2 0.000000 -1 2.500000 28.700000 9.941972 26.343750 15657 2 0.000000 1 2.500000 30.996000 11.267568 29.856250 @@ -15675,7 +15675,7 @@ Atoms 15659 2 0.000000 1 2.500000 33.292000 15.244357 29.856250 15660 2 0.000000 -1 2.500000 33.292000 15.244357 29.856250 15661 2 0.000000 1 2.500000 26.404000 13.918760 33.368750 -15662 2 0.000000 -1.000000 2.500000 26.404000 13.918760 33.368750 +15662 2 0.000000 -1 2.500000 26.404000 13.918760 33.368750 15663 2 0.000000 1 2.500000 28.700000 9.941972 33.368750 15664 2 0.000000 -1 2.500000 28.700000 9.941972 33.368750 15665 2 0.000000 1 2.500000 30.996000 11.267568 36.881250 @@ -15683,7 +15683,7 @@ Atoms 15667 2 0.000000 1 2.500000 33.292000 15.244357 36.881250 15668 2 0.000000 -1 2.500000 33.292000 15.244357 36.881250 15669 2 0.000000 1 2.500000 26.404000 13.918760 40.393750 -15670 2 0.000000 -1.000000 2.500000 26.404000 13.918760 40.393750 +15670 2 0.000000 -1 2.500000 26.404000 13.918760 40.393750 15671 2 0.000000 1 2.500000 28.700000 9.941972 40.393750 15672 2 0.000000 -1 2.500000 28.700000 9.941972 40.393750 15673 2 0.000000 1 2.500000 30.996000 11.267568 43.906250 @@ -15691,7 +15691,7 @@ Atoms 15675 2 0.000000 1 2.500000 33.292000 15.244357 43.906250 15676 2 0.000000 -1 2.500000 33.292000 15.244357 43.906250 15677 2 0.000000 1 2.500000 26.404000 13.918760 47.418750 -15678 2 0.000000 -1.000000 2.500000 26.404000 13.918760 47.418750 +15678 2 0.000000 -1 2.500000 26.404000 13.918760 47.418750 15679 2 0.000000 1 2.500000 28.700000 9.941972 47.418750 15680 2 0.000000 -1 2.500000 28.700000 9.941972 47.418750 15681 2 0.000000 1 2.500000 30.996000 11.267568 50.931250 @@ -15699,7 +15699,7 @@ Atoms 15683 2 0.000000 1 2.500000 33.292000 15.244357 50.931250 15684 2 0.000000 -1 2.500000 33.292000 15.244357 50.931250 15685 2 0.000000 1 2.500000 26.404000 13.918760 54.443750 -15686 2 0.000000 -1.000000 2.500000 26.404000 13.918760 54.443750 +15686 2 0.000000 -1 2.500000 26.404000 13.918760 54.443750 15687 2 0.000000 1 2.500000 28.700000 9.941972 54.443750 15688 2 0.000000 -1 2.500000 28.700000 9.941972 54.443750 15689 2 0.000000 1 2.500000 30.996000 11.267568 57.956250 @@ -15707,7 +15707,7 @@ Atoms 15691 2 0.000000 1 2.500000 33.292000 15.244357 57.956250 15692 2 0.000000 -1 2.500000 33.292000 15.244357 57.956250 15693 2 0.000000 1 2.500000 26.404000 13.918760 61.468750 -15694 2 0.000000 -1.000000 2.500000 26.404000 13.918760 61.468750 +15694 2 0.000000 -1 2.500000 26.404000 13.918760 61.468750 15695 2 0.000000 1 2.500000 28.700000 9.941972 61.468750 15696 2 0.000000 -1 2.500000 28.700000 9.941972 61.468750 15697 2 0.000000 1 2.500000 30.996000 19.221145 1.756250 @@ -15715,7 +15715,7 @@ Atoms 15699 2 0.000000 1 2.500000 33.292000 23.197934 1.756250 15700 2 0.000000 -1 2.500000 33.292000 23.197934 1.756250 15701 2 0.000000 1 2.500000 26.404000 21.872338 5.268750 -15702 2 0.000000 -1.000000 2.500000 26.404000 21.872338 5.268750 +15702 2 0.000000 -1 2.500000 26.404000 21.872338 5.268750 15703 2 0.000000 1 2.500000 28.700000 17.895549 5.268750 15704 2 0.000000 -1 2.500000 28.700000 17.895549 5.268750 15705 2 0.000000 1 2.500000 30.996000 19.221145 8.781250 @@ -15723,7 +15723,7 @@ Atoms 15707 2 0.000000 1 2.500000 33.292000 23.197934 8.781250 15708 2 0.000000 -1 2.500000 33.292000 23.197934 8.781250 15709 2 0.000000 1 2.500000 26.404000 21.872338 12.293750 -15710 2 0.000000 -1.000000 2.500000 26.404000 21.872338 12.293750 +15710 2 0.000000 -1 2.500000 26.404000 21.872338 12.293750 15711 2 0.000000 1 2.500000 28.700000 17.895549 12.293750 15712 2 0.000000 -1 2.500000 28.700000 17.895549 12.293750 15713 2 0.000000 1 2.500000 30.996000 19.221145 15.806250 @@ -15731,7 +15731,7 @@ Atoms 15715 2 0.000000 1 2.500000 33.292000 23.197934 15.806250 15716 2 0.000000 -1 2.500000 33.292000 23.197934 15.806250 15717 2 0.000000 1 2.500000 26.404000 21.872338 19.318750 -15718 2 0.000000 -1.000000 2.500000 26.404000 21.872338 19.318750 +15718 2 0.000000 -1 2.500000 26.404000 21.872338 19.318750 15719 2 0.000000 1 2.500000 28.700000 17.895549 19.318750 15720 2 0.000000 -1 2.500000 28.700000 17.895549 19.318750 15721 2 0.000000 1 2.500000 30.996000 19.221145 22.831250 @@ -15739,7 +15739,7 @@ Atoms 15723 2 0.000000 1 2.500000 33.292000 23.197934 22.831250 15724 2 0.000000 -1 2.500000 33.292000 23.197934 22.831250 15725 2 0.000000 1 2.500000 26.404000 21.872338 26.343750 -15726 2 0.000000 -1.000000 2.500000 26.404000 21.872338 26.343750 +15726 2 0.000000 -1 2.500000 26.404000 21.872338 26.343750 15727 2 0.000000 1 2.500000 28.700000 17.895549 26.343750 15728 2 0.000000 -1 2.500000 28.700000 17.895549 26.343750 15729 2 0.000000 1 2.500000 30.996000 19.221145 29.856250 @@ -15747,7 +15747,7 @@ Atoms 15731 2 0.000000 1 2.500000 33.292000 23.197934 29.856250 15732 2 0.000000 -1 2.500000 33.292000 23.197934 29.856250 15733 2 0.000000 1 2.500000 26.404000 21.872338 33.368750 -15734 2 0.000000 -1.000000 2.500000 26.404000 21.872338 33.368750 +15734 2 0.000000 -1 2.500000 26.404000 21.872338 33.368750 15735 2 0.000000 1 2.500000 28.700000 17.895549 33.368750 15736 2 0.000000 -1 2.500000 28.700000 17.895549 33.368750 15737 2 0.000000 1 2.500000 30.996000 19.221145 36.881250 @@ -15755,7 +15755,7 @@ Atoms 15739 2 0.000000 1 2.500000 33.292000 23.197934 36.881250 15740 2 0.000000 -1 2.500000 33.292000 23.197934 36.881250 15741 2 0.000000 1 2.500000 26.404000 21.872338 40.393750 -15742 2 0.000000 -1.000000 2.500000 26.404000 21.872338 40.393750 +15742 2 0.000000 -1 2.500000 26.404000 21.872338 40.393750 15743 2 0.000000 1 2.500000 28.700000 17.895549 40.393750 15744 2 0.000000 -1 2.500000 28.700000 17.895549 40.393750 15745 2 0.000000 1 2.500000 30.996000 19.221145 43.906250 @@ -15763,7 +15763,7 @@ Atoms 15747 2 0.000000 1 2.500000 33.292000 23.197934 43.906250 15748 2 0.000000 -1 2.500000 33.292000 23.197934 43.906250 15749 2 0.000000 1 2.500000 26.404000 21.872338 47.418750 -15750 2 0.000000 -1.000000 2.500000 26.404000 21.872338 47.418750 +15750 2 0.000000 -1 2.500000 26.404000 21.872338 47.418750 15751 2 0.000000 1 2.500000 28.700000 17.895549 47.418750 15752 2 0.000000 -1 2.500000 28.700000 17.895549 47.418750 15753 2 0.000000 1 2.500000 30.996000 19.221145 50.931250 @@ -15771,7 +15771,7 @@ Atoms 15755 2 0.000000 1 2.500000 33.292000 23.197934 50.931250 15756 2 0.000000 -1 2.500000 33.292000 23.197934 50.931250 15757 2 0.000000 1 2.500000 26.404000 21.872338 54.443750 -15758 2 0.000000 -1.000000 2.500000 26.404000 21.872338 54.443750 +15758 2 0.000000 -1 2.500000 26.404000 21.872338 54.443750 15759 2 0.000000 1 2.500000 28.700000 17.895549 54.443750 15760 2 0.000000 -1 2.500000 28.700000 17.895549 54.443750 15761 2 0.000000 1 2.500000 30.996000 19.221145 57.956250 @@ -15779,7 +15779,7 @@ Atoms 15763 2 0.000000 1 2.500000 33.292000 23.197934 57.956250 15764 2 0.000000 -1 2.500000 33.292000 23.197934 57.956250 15765 2 0.000000 1 2.500000 26.404000 21.872338 61.468750 -15766 2 0.000000 -1.000000 2.500000 26.404000 21.872338 61.468750 +15766 2 0.000000 -1 2.500000 26.404000 21.872338 61.468750 15767 2 0.000000 1 2.500000 28.700000 17.895549 61.468750 15768 2 0.000000 -1 2.500000 28.700000 17.895549 61.468750 15769 2 0.000000 1 2.500000 30.996000 27.174722 1.756250 @@ -15787,7 +15787,7 @@ Atoms 15771 2 0.000000 1 2.500000 33.292000 31.151511 1.756250 15772 2 0.000000 -1 2.500000 33.292000 31.151511 1.756250 15773 2 0.000000 1 2.500000 26.404000 29.825915 5.268750 -15774 2 0.000000 -1.000000 2.500000 26.404000 29.825915 5.268750 +15774 2 0.000000 -1 2.500000 26.404000 29.825915 5.268750 15775 2 0.000000 1 2.500000 28.700000 25.849126 5.268750 15776 2 0.000000 -1 2.500000 28.700000 25.849126 5.268750 15777 2 0.000000 1 2.500000 30.996000 27.174722 8.781250 @@ -15795,7 +15795,7 @@ Atoms 15779 2 0.000000 1 2.500000 33.292000 31.151511 8.781250 15780 2 0.000000 -1 2.500000 33.292000 31.151511 8.781250 15781 2 0.000000 1 2.500000 26.404000 29.825915 12.293750 -15782 2 0.000000 -1.000000 2.500000 26.404000 29.825915 12.293750 +15782 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26.343750 +15798 2 0.000000 -1 2.500000 26.404000 29.825915 26.343750 15799 2 0.000000 1 2.500000 28.700000 25.849126 26.343750 15800 2 0.000000 -1 2.500000 28.700000 25.849126 26.343750 15801 2 0.000000 1 2.500000 30.996000 27.174722 29.856250 @@ -15819,7 +15819,7 @@ Atoms 15803 2 0.000000 1 2.500000 33.292000 31.151511 29.856250 15804 2 0.000000 -1 2.500000 33.292000 31.151511 29.856250 15805 2 0.000000 1 2.500000 26.404000 29.825915 33.368750 -15806 2 0.000000 -1.000000 2.500000 26.404000 29.825915 33.368750 +15806 2 0.000000 -1 2.500000 26.404000 29.825915 33.368750 15807 2 0.000000 1 2.500000 28.700000 25.849126 33.368750 15808 2 0.000000 -1 2.500000 28.700000 25.849126 33.368750 15809 2 0.000000 1 2.500000 30.996000 27.174722 36.881250 @@ -15827,7 +15827,7 @@ Atoms 15811 2 0.000000 1 2.500000 33.292000 31.151511 36.881250 15812 2 0.000000 -1 2.500000 33.292000 31.151511 36.881250 15813 2 0.000000 1 2.500000 26.404000 29.825915 40.393750 -15814 2 0.000000 -1.000000 2.500000 26.404000 29.825915 40.393750 +15814 2 0.000000 -1 2.500000 26.404000 29.825915 40.393750 15815 2 0.000000 1 2.500000 28.700000 25.849126 40.393750 15816 2 0.000000 -1 2.500000 28.700000 25.849126 40.393750 15817 2 0.000000 1 2.500000 30.996000 27.174722 43.906250 @@ -15835,7 +15835,7 @@ Atoms 15819 2 0.000000 1 2.500000 33.292000 31.151511 43.906250 15820 2 0.000000 -1 2.500000 33.292000 31.151511 43.906250 15821 2 0.000000 1 2.500000 26.404000 29.825915 47.418750 -15822 2 0.000000 -1.000000 2.500000 26.404000 29.825915 47.418750 +15822 2 0.000000 -1 2.500000 26.404000 29.825915 47.418750 15823 2 0.000000 1 2.500000 28.700000 25.849126 47.418750 15824 2 0.000000 -1 2.500000 28.700000 25.849126 47.418750 15825 2 0.000000 1 2.500000 30.996000 27.174722 50.931250 @@ -15843,7 +15843,7 @@ Atoms 15827 2 0.000000 1 2.500000 33.292000 31.151511 50.931250 15828 2 0.000000 -1 2.500000 33.292000 31.151511 50.931250 15829 2 0.000000 1 2.500000 26.404000 29.825915 54.443750 -15830 2 0.000000 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-15862 2 0.000000 -1.000000 2.500000 26.404000 37.779492 19.318750 +15862 2 0.000000 -1 2.500000 26.404000 37.779492 19.318750 15863 2 0.000000 1 2.500000 28.700000 33.802704 19.318750 15864 2 0.000000 -1 2.500000 28.700000 33.802704 19.318750 15865 2 0.000000 1 2.500000 30.996000 35.128300 22.831250 @@ -15883,7 +15883,7 @@ Atoms 15867 2 0.000000 1 2.500000 33.292000 39.105088 22.831250 15868 2 0.000000 -1 2.500000 33.292000 39.105088 22.831250 15869 2 0.000000 1 2.500000 26.404000 37.779492 26.343750 -15870 2 0.000000 -1.000000 2.500000 26.404000 37.779492 26.343750 +15870 2 0.000000 -1 2.500000 26.404000 37.779492 26.343750 15871 2 0.000000 1 2.500000 28.700000 33.802704 26.343750 15872 2 0.000000 -1 2.500000 28.700000 33.802704 26.343750 15873 2 0.000000 1 2.500000 30.996000 35.128300 29.856250 @@ -15891,7 +15891,7 @@ Atoms 15875 2 0.000000 1 2.500000 33.292000 39.105088 29.856250 15876 2 0.000000 -1 2.500000 33.292000 39.105088 29.856250 15877 2 0.000000 1 2.500000 26.404000 37.779492 33.368750 -15878 2 0.000000 -1.000000 2.500000 26.404000 37.779492 33.368750 +15878 2 0.000000 -1 2.500000 26.404000 37.779492 33.368750 15879 2 0.000000 1 2.500000 28.700000 33.802704 33.368750 15880 2 0.000000 -1 2.500000 28.700000 33.802704 33.368750 15881 2 0.000000 1 2.500000 30.996000 35.128300 36.881250 @@ -15899,7 +15899,7 @@ Atoms 15883 2 0.000000 1 2.500000 33.292000 39.105088 36.881250 15884 2 0.000000 -1 2.500000 33.292000 39.105088 36.881250 15885 2 0.000000 1 2.500000 26.404000 37.779492 40.393750 -15886 2 0.000000 -1.000000 2.500000 26.404000 37.779492 40.393750 +15886 2 0.000000 -1 2.500000 26.404000 37.779492 40.393750 15887 2 0.000000 1 2.500000 28.700000 33.802704 40.393750 15888 2 0.000000 -1 2.500000 28.700000 33.802704 40.393750 15889 2 0.000000 1 2.500000 30.996000 35.128300 43.906250 @@ -15907,7 +15907,7 @@ Atoms 15891 2 0.000000 1 2.500000 33.292000 39.105088 43.906250 15892 2 0.000000 -1 2.500000 33.292000 39.105088 43.906250 15893 2 0.000000 1 2.500000 26.404000 37.779492 47.418750 -15894 2 0.000000 -1.000000 2.500000 26.404000 37.779492 47.418750 +15894 2 0.000000 -1 2.500000 26.404000 37.779492 47.418750 15895 2 0.000000 1 2.500000 28.700000 33.802704 47.418750 15896 2 0.000000 -1 2.500000 28.700000 33.802704 47.418750 15897 2 0.000000 1 2.500000 30.996000 35.128300 50.931250 @@ -15915,7 +15915,7 @@ Atoms 15899 2 0.000000 1 2.500000 33.292000 39.105088 50.931250 15900 2 0.000000 -1 2.500000 33.292000 39.105088 50.931250 15901 2 0.000000 1 2.500000 26.404000 37.779492 54.443750 -15902 2 0.000000 -1.000000 2.500000 26.404000 37.779492 54.443750 +15902 2 0.000000 -1 2.500000 26.404000 37.779492 54.443750 15903 2 0.000000 1 2.500000 28.700000 33.802704 54.443750 15904 2 0.000000 -1 2.500000 28.700000 33.802704 54.443750 15905 2 0.000000 1 2.500000 30.996000 35.128300 57.956250 @@ -15923,7 +15923,7 @@ Atoms 15907 2 0.000000 1 2.500000 33.292000 39.105088 57.956250 15908 2 0.000000 -1 2.500000 33.292000 39.105088 57.956250 15909 2 0.000000 1 2.500000 26.404000 37.779492 61.468750 -15910 2 0.000000 -1.000000 2.500000 26.404000 37.779492 61.468750 +15910 2 0.000000 -1 2.500000 26.404000 37.779492 61.468750 15911 2 0.000000 1 2.500000 28.700000 33.802704 61.468750 15912 2 0.000000 -1 2.500000 28.700000 33.802704 61.468750 15913 2 0.000000 1 2.500000 30.996000 43.081877 1.756250 @@ -15931,7 +15931,7 @@ Atoms 15915 2 0.000000 1 2.500000 33.292000 47.058666 1.756250 15916 2 0.000000 -1 2.500000 33.292000 47.058666 1.756250 15917 2 0.000000 1 2.500000 26.404000 45.733070 5.268750 -15918 2 0.000000 -1.000000 2.500000 26.404000 45.733070 5.268750 +15918 2 0.000000 -1 2.500000 26.404000 45.733070 5.268750 15919 2 0.000000 1 2.500000 28.700000 41.756281 5.268750 15920 2 0.000000 -1 2.500000 28.700000 41.756281 5.268750 15921 2 0.000000 1 2.500000 30.996000 43.081877 8.781250 @@ -15939,7 +15939,7 @@ Atoms 15923 2 0.000000 1 2.500000 33.292000 47.058666 8.781250 15924 2 0.000000 -1 2.500000 33.292000 47.058666 8.781250 15925 2 0.000000 1 2.500000 26.404000 45.733070 12.293750 -15926 2 0.000000 -1.000000 2.500000 26.404000 45.733070 12.293750 +15926 2 0.000000 -1 2.500000 26.404000 45.733070 12.293750 15927 2 0.000000 1 2.500000 28.700000 41.756281 12.293750 15928 2 0.000000 -1 2.500000 28.700000 41.756281 12.293750 15929 2 0.000000 1 2.500000 30.996000 43.081877 15.806250 @@ -15947,7 +15947,7 @@ Atoms 15931 2 0.000000 1 2.500000 33.292000 47.058666 15.806250 15932 2 0.000000 -1 2.500000 33.292000 47.058666 15.806250 15933 2 0.000000 1 2.500000 26.404000 45.733070 19.318750 -15934 2 0.000000 -1.000000 2.500000 26.404000 45.733070 19.318750 +15934 2 0.000000 -1 2.500000 26.404000 45.733070 19.318750 15935 2 0.000000 1 2.500000 28.700000 41.756281 19.318750 15936 2 0.000000 -1 2.500000 28.700000 41.756281 19.318750 15937 2 0.000000 1 2.500000 30.996000 43.081877 22.831250 @@ -15955,7 +15955,7 @@ Atoms 15939 2 0.000000 1 2.500000 33.292000 47.058666 22.831250 15940 2 0.000000 -1 2.500000 33.292000 47.058666 22.831250 15941 2 0.000000 1 2.500000 26.404000 45.733070 26.343750 -15942 2 0.000000 -1.000000 2.500000 26.404000 45.733070 26.343750 +15942 2 0.000000 -1 2.500000 26.404000 45.733070 26.343750 15943 2 0.000000 1 2.500000 28.700000 41.756281 26.343750 15944 2 0.000000 -1 2.500000 28.700000 41.756281 26.343750 15945 2 0.000000 1 2.500000 30.996000 43.081877 29.856250 @@ -15963,7 +15963,7 @@ Atoms 15947 2 0.000000 1 2.500000 33.292000 47.058666 29.856250 15948 2 0.000000 -1 2.500000 33.292000 47.058666 29.856250 15949 2 0.000000 1 2.500000 26.404000 45.733070 33.368750 -15950 2 0.000000 -1.000000 2.500000 26.404000 45.733070 33.368750 +15950 2 0.000000 -1 2.500000 26.404000 45.733070 33.368750 15951 2 0.000000 1 2.500000 28.700000 41.756281 33.368750 15952 2 0.000000 -1 2.500000 28.700000 41.756281 33.368750 15953 2 0.000000 1 2.500000 30.996000 43.081877 36.881250 @@ -15971,7 +15971,7 @@ Atoms 15955 2 0.000000 1 2.500000 33.292000 47.058666 36.881250 15956 2 0.000000 -1 2.500000 33.292000 47.058666 36.881250 15957 2 0.000000 1 2.500000 26.404000 45.733070 40.393750 -15958 2 0.000000 -1.000000 2.500000 26.404000 45.733070 40.393750 +15958 2 0.000000 -1 2.500000 26.404000 45.733070 40.393750 15959 2 0.000000 1 2.500000 28.700000 41.756281 40.393750 15960 2 0.000000 -1 2.500000 28.700000 41.756281 40.393750 15961 2 0.000000 1 2.500000 30.996000 43.081877 43.906250 @@ -15979,7 +15979,7 @@ Atoms 15963 2 0.000000 1 2.500000 33.292000 47.058666 43.906250 15964 2 0.000000 -1 2.500000 33.292000 47.058666 43.906250 15965 2 0.000000 1 2.500000 26.404000 45.733070 47.418750 -15966 2 0.000000 -1.000000 2.500000 26.404000 45.733070 47.418750 +15966 2 0.000000 -1 2.500000 26.404000 45.733070 47.418750 15967 2 0.000000 1 2.500000 28.700000 41.756281 47.418750 15968 2 0.000000 -1 2.500000 28.700000 41.756281 47.418750 15969 2 0.000000 1 2.500000 30.996000 43.081877 50.931250 @@ -15987,7 +15987,7 @@ Atoms 15971 2 0.000000 1 2.500000 33.292000 47.058666 50.931250 15972 2 0.000000 -1 2.500000 33.292000 47.058666 50.931250 15973 2 0.000000 1 2.500000 26.404000 45.733070 54.443750 -15974 2 0.000000 -1.000000 2.500000 26.404000 45.733070 54.443750 +15974 2 0.000000 -1 2.500000 26.404000 45.733070 54.443750 15975 2 0.000000 1 2.500000 28.700000 41.756281 54.443750 15976 2 0.000000 -1 2.500000 28.700000 41.756281 54.443750 15977 2 0.000000 1 2.500000 30.996000 43.081877 57.956250 @@ -15995,7 +15995,7 @@ Atoms 15979 2 0.000000 1 2.500000 33.292000 47.058666 57.956250 15980 2 0.000000 -1 2.500000 33.292000 47.058666 57.956250 15981 2 0.000000 1 2.500000 26.404000 45.733070 61.468750 -15982 2 0.000000 -1.000000 2.500000 26.404000 45.733070 61.468750 +15982 2 0.000000 -1 2.500000 26.404000 45.733070 61.468750 15983 2 0.000000 1 2.500000 28.700000 41.756281 61.468750 15984 2 0.000000 -1 2.500000 28.700000 41.756281 61.468750 15985 2 0.000000 1 2.500000 30.996000 51.035454 1.756250 @@ -16003,7 +16003,7 @@ Atoms 15987 2 0.000000 1 2.500000 33.292000 55.012243 1.756250 15988 2 0.000000 -1 2.500000 33.292000 55.012243 1.756250 15989 2 0.000000 1 2.500000 26.404000 53.686647 5.268750 -15990 2 0.000000 -1.000000 2.500000 26.404000 53.686647 5.268750 +15990 2 0.000000 -1 2.500000 26.404000 53.686647 5.268750 15991 2 0.000000 1 2.500000 28.700000 49.709858 5.268750 15992 2 0.000000 -1 2.500000 28.700000 49.709858 5.268750 15993 2 0.000000 1 2.500000 30.996000 51.035454 8.781250 @@ -16011,7 +16011,7 @@ Atoms 15995 2 0.000000 1 2.500000 33.292000 55.012243 8.781250 15996 2 0.000000 -1 2.500000 33.292000 55.012243 8.781250 15997 2 0.000000 1 2.500000 26.404000 53.686647 12.293750 -15998 2 0.000000 -1.000000 2.500000 26.404000 53.686647 12.293750 +15998 2 0.000000 -1 2.500000 26.404000 53.686647 12.293750 15999 2 0.000000 1 2.500000 28.700000 49.709858 12.293750 16000 2 0.000000 -1 2.500000 28.700000 49.709858 12.293750 16001 2 0.000000 1 2.500000 30.996000 51.035454 15.806250 @@ -16019,7 +16019,7 @@ Atoms 16003 2 0.000000 1 2.500000 33.292000 55.012243 15.806250 16004 2 0.000000 -1 2.500000 33.292000 55.012243 15.806250 16005 2 0.000000 1 2.500000 26.404000 53.686647 19.318750 -16006 2 0.000000 -1.000000 2.500000 26.404000 53.686647 19.318750 +16006 2 0.000000 -1 2.500000 26.404000 53.686647 19.318750 16007 2 0.000000 1 2.500000 28.700000 49.709858 19.318750 16008 2 0.000000 -1 2.500000 28.700000 49.709858 19.318750 16009 2 0.000000 1 2.500000 30.996000 51.035454 22.831250 @@ -16027,7 +16027,7 @@ Atoms 16011 2 0.000000 1 2.500000 33.292000 55.012243 22.831250 16012 2 0.000000 -1 2.500000 33.292000 55.012243 22.831250 16013 2 0.000000 1 2.500000 26.404000 53.686647 26.343750 -16014 2 0.000000 -1.000000 2.500000 26.404000 53.686647 26.343750 +16014 2 0.000000 -1 2.500000 26.404000 53.686647 26.343750 16015 2 0.000000 1 2.500000 28.700000 49.709858 26.343750 16016 2 0.000000 -1 2.500000 28.700000 49.709858 26.343750 16017 2 0.000000 1 2.500000 30.996000 51.035454 29.856250 @@ -16035,7 +16035,7 @@ Atoms 16019 2 0.000000 1 2.500000 33.292000 55.012243 29.856250 16020 2 0.000000 -1 2.500000 33.292000 55.012243 29.856250 16021 2 0.000000 1 2.500000 26.404000 53.686647 33.368750 -16022 2 0.000000 -1.000000 2.500000 26.404000 53.686647 33.368750 +16022 2 0.000000 -1 2.500000 26.404000 53.686647 33.368750 16023 2 0.000000 1 2.500000 28.700000 49.709858 33.368750 16024 2 0.000000 -1 2.500000 28.700000 49.709858 33.368750 16025 2 0.000000 1 2.500000 30.996000 51.035454 36.881250 @@ -16043,7 +16043,7 @@ Atoms 16027 2 0.000000 1 2.500000 33.292000 55.012243 36.881250 16028 2 0.000000 -1 2.500000 33.292000 55.012243 36.881250 16029 2 0.000000 1 2.500000 26.404000 53.686647 40.393750 -16030 2 0.000000 -1.000000 2.500000 26.404000 53.686647 40.393750 +16030 2 0.000000 -1 2.500000 26.404000 53.686647 40.393750 16031 2 0.000000 1 2.500000 28.700000 49.709858 40.393750 16032 2 0.000000 -1 2.500000 28.700000 49.709858 40.393750 16033 2 0.000000 1 2.500000 30.996000 51.035454 43.906250 @@ -16051,7 +16051,7 @@ Atoms 16035 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58.989032 36.881250 @@ -16115,7 +16115,7 @@ Atoms 16099 2 0.000000 1 2.500000 33.292000 62.965820 36.881250 16100 2 0.000000 -1 2.500000 33.292000 62.965820 36.881250 16101 2 0.000000 1 2.500000 26.404000 61.640224 40.393750 -16102 2 0.000000 -1.000000 2.500000 26.404000 61.640224 40.393750 +16102 2 0.000000 -1 2.500000 26.404000 61.640224 40.393750 16103 2 0.000000 1 2.500000 28.700000 57.663435 40.393750 16104 2 0.000000 -1 2.500000 28.700000 57.663435 40.393750 16105 2 0.000000 1 2.500000 30.996000 58.989032 43.906250 @@ -16123,7 +16123,7 @@ Atoms 16107 2 0.000000 1 2.500000 33.292000 62.965820 43.906250 16108 2 0.000000 -1 2.500000 33.292000 62.965820 43.906250 16109 2 0.000000 1 2.500000 26.404000 61.640224 47.418750 -16110 2 0.000000 -1.000000 2.500000 26.404000 61.640224 47.418750 +16110 2 0.000000 -1 2.500000 26.404000 61.640224 47.418750 16111 2 0.000000 1 2.500000 28.700000 57.663435 47.418750 16112 2 0.000000 -1 2.500000 28.700000 57.663435 47.418750 16113 2 0.000000 1 2.500000 30.996000 58.989032 50.931250 @@ -16131,7 +16131,7 @@ Atoms 16115 2 0.000000 1 2.500000 33.292000 62.965820 50.931250 16116 2 0.000000 -1 2.500000 33.292000 62.965820 50.931250 16117 2 0.000000 1 2.500000 26.404000 61.640224 54.443750 -16118 2 0.000000 -1.000000 2.500000 26.404000 61.640224 54.443750 +16118 2 0.000000 -1 2.500000 26.404000 61.640224 54.443750 16119 2 0.000000 1 2.500000 28.700000 57.663435 54.443750 16120 2 0.000000 -1 2.500000 28.700000 57.663435 54.443750 16121 2 0.000000 1 2.500000 30.996000 58.989032 57.956250 @@ -16139,7 +16139,7 @@ Atoms 16123 2 0.000000 1 2.500000 33.292000 62.965820 57.956250 16124 2 0.000000 -1 2.500000 33.292000 62.965820 57.956250 16125 2 0.000000 1 2.500000 26.404000 61.640224 61.468750 -16126 2 0.000000 -1.000000 2.500000 26.404000 61.640224 61.468750 +16126 2 0.000000 -1 2.500000 26.404000 61.640224 61.468750 16127 2 0.000000 1 2.500000 28.700000 57.663435 61.468750 16128 2 0.000000 -1 2.500000 28.700000 57.663435 61.468750 16129 2 0.000000 1 2.500000 35.588000 3.313991 1.756250 @@ -16147,7 +16147,7 @@ Atoms 16131 2 0.000000 1 2.500000 37.884000 7.290779 1.756250 16132 2 0.000000 -1 2.500000 37.884000 7.290779 1.756250 16133 2 0.000000 1 2.500000 30.996000 5.965183 5.268750 -16134 2 0.000000 -1.000000 2.500000 30.996000 5.965183 5.268750 +16134 2 0.000000 -1 2.500000 30.996000 5.965183 5.268750 16135 2 0.000000 1 2.500000 33.292000 1.988394 5.268750 16136 2 0.000000 -1 2.500000 33.292000 1.988394 5.268750 16137 2 0.000000 1 2.500000 35.588000 3.313991 8.781250 @@ -16155,7 +16155,7 @@ Atoms 16139 2 0.000000 1 2.500000 37.884000 7.290779 8.781250 16140 2 0.000000 -1 2.500000 37.884000 7.290779 8.781250 16141 2 0.000000 1 2.500000 30.996000 5.965183 12.293750 -16142 2 0.000000 -1.000000 2.500000 30.996000 5.965183 12.293750 +16142 2 0.000000 -1 2.500000 30.996000 5.965183 12.293750 16143 2 0.000000 1 2.500000 33.292000 1.988394 12.293750 16144 2 0.000000 -1 2.500000 33.292000 1.988394 12.293750 16145 2 0.000000 1 2.500000 35.588000 3.313991 15.806250 @@ -16163,7 +16163,7 @@ Atoms 16147 2 0.000000 1 2.500000 37.884000 7.290779 15.806250 16148 2 0.000000 -1 2.500000 37.884000 7.290779 15.806250 16149 2 0.000000 1 2.500000 30.996000 5.965183 19.318750 -16150 2 0.000000 -1.000000 2.500000 30.996000 5.965183 19.318750 +16150 2 0.000000 -1 2.500000 30.996000 5.965183 19.318750 16151 2 0.000000 1 2.500000 33.292000 1.988394 19.318750 16152 2 0.000000 -1 2.500000 33.292000 1.988394 19.318750 16153 2 0.000000 1 2.500000 35.588000 3.313991 22.831250 @@ -16171,7 +16171,7 @@ Atoms 16155 2 0.000000 1 2.500000 37.884000 7.290779 22.831250 16156 2 0.000000 -1 2.500000 37.884000 7.290779 22.831250 16157 2 0.000000 1 2.500000 30.996000 5.965183 26.343750 -16158 2 0.000000 -1.000000 2.500000 30.996000 5.965183 26.343750 +16158 2 0.000000 -1 2.500000 30.996000 5.965183 26.343750 16159 2 0.000000 1 2.500000 33.292000 1.988394 26.343750 16160 2 0.000000 -1 2.500000 33.292000 1.988394 26.343750 16161 2 0.000000 1 2.500000 35.588000 3.313991 29.856250 @@ -16179,7 +16179,7 @@ Atoms 16163 2 0.000000 1 2.500000 37.884000 7.290779 29.856250 16164 2 0.000000 -1 2.500000 37.884000 7.290779 29.856250 16165 2 0.000000 1 2.500000 30.996000 5.965183 33.368750 -16166 2 0.000000 -1.000000 2.500000 30.996000 5.965183 33.368750 +16166 2 0.000000 -1 2.500000 30.996000 5.965183 33.368750 16167 2 0.000000 1 2.500000 33.292000 1.988394 33.368750 16168 2 0.000000 -1 2.500000 33.292000 1.988394 33.368750 16169 2 0.000000 1 2.500000 35.588000 3.313991 36.881250 @@ -16187,7 +16187,7 @@ Atoms 16171 2 0.000000 1 2.500000 37.884000 7.290779 36.881250 16172 2 0.000000 -1 2.500000 37.884000 7.290779 36.881250 16173 2 0.000000 1 2.500000 30.996000 5.965183 40.393750 -16174 2 0.000000 -1.000000 2.500000 30.996000 5.965183 40.393750 +16174 2 0.000000 -1 2.500000 30.996000 5.965183 40.393750 16175 2 0.000000 1 2.500000 33.292000 1.988394 40.393750 16176 2 0.000000 -1 2.500000 33.292000 1.988394 40.393750 16177 2 0.000000 1 2.500000 35.588000 3.313991 43.906250 @@ -16195,7 +16195,7 @@ Atoms 16179 2 0.000000 1 2.500000 37.884000 7.290779 43.906250 16180 2 0.000000 -1 2.500000 37.884000 7.290779 43.906250 16181 2 0.000000 1 2.500000 30.996000 5.965183 47.418750 -16182 2 0.000000 -1.000000 2.500000 30.996000 5.965183 47.418750 +16182 2 0.000000 -1 2.500000 30.996000 5.965183 47.418750 16183 2 0.000000 1 2.500000 33.292000 1.988394 47.418750 16184 2 0.000000 -1 2.500000 33.292000 1.988394 47.418750 16185 2 0.000000 1 2.500000 35.588000 3.313991 50.931250 @@ -16203,7 +16203,7 @@ Atoms 16187 2 0.000000 1 2.500000 37.884000 7.290779 50.931250 16188 2 0.000000 -1 2.500000 37.884000 7.290779 50.931250 16189 2 0.000000 1 2.500000 30.996000 5.965183 54.443750 -16190 2 0.000000 -1.000000 2.500000 30.996000 5.965183 54.443750 +16190 2 0.000000 -1 2.500000 30.996000 5.965183 54.443750 16191 2 0.000000 1 2.500000 33.292000 1.988394 54.443750 16192 2 0.000000 -1 2.500000 33.292000 1.988394 54.443750 16193 2 0.000000 1 2.500000 35.588000 3.313991 57.956250 @@ -16211,7 +16211,7 @@ Atoms 16195 2 0.000000 1 2.500000 37.884000 7.290779 57.956250 16196 2 0.000000 -1 2.500000 37.884000 7.290779 57.956250 16197 2 0.000000 1 2.500000 30.996000 5.965183 61.468750 -16198 2 0.000000 -1.000000 2.500000 30.996000 5.965183 61.468750 +16198 2 0.000000 -1 2.500000 30.996000 5.965183 61.468750 16199 2 0.000000 1 2.500000 33.292000 1.988394 61.468750 16200 2 0.000000 -1 2.500000 33.292000 1.988394 61.468750 16201 2 0.000000 1 2.500000 35.588000 11.267568 1.756250 @@ -16219,7 +16219,7 @@ Atoms 16203 2 0.000000 1 2.500000 37.884000 15.244357 1.756250 16204 2 0.000000 -1 2.500000 37.884000 15.244357 1.756250 16205 2 0.000000 1 2.500000 30.996000 13.918760 5.268750 -16206 2 0.000000 -1.000000 2.500000 30.996000 13.918760 5.268750 +16206 2 0.000000 -1 2.500000 30.996000 13.918760 5.268750 16207 2 0.000000 1 2.500000 33.292000 9.941972 5.268750 16208 2 0.000000 -1 2.500000 33.292000 9.941972 5.268750 16209 2 0.000000 1 2.500000 35.588000 11.267568 8.781250 @@ -16227,7 +16227,7 @@ Atoms 16211 2 0.000000 1 2.500000 37.884000 15.244357 8.781250 16212 2 0.000000 -1 2.500000 37.884000 15.244357 8.781250 16213 2 0.000000 1 2.500000 30.996000 13.918760 12.293750 -16214 2 0.000000 -1.000000 2.500000 30.996000 13.918760 12.293750 +16214 2 0.000000 -1 2.500000 30.996000 13.918760 12.293750 16215 2 0.000000 1 2.500000 33.292000 9.941972 12.293750 16216 2 0.000000 -1 2.500000 33.292000 9.941972 12.293750 16217 2 0.000000 1 2.500000 35.588000 11.267568 15.806250 @@ -16235,7 +16235,7 @@ Atoms 16219 2 0.000000 1 2.500000 37.884000 15.244357 15.806250 16220 2 0.000000 -1 2.500000 37.884000 15.244357 15.806250 16221 2 0.000000 1 2.500000 30.996000 13.918760 19.318750 -16222 2 0.000000 -1.000000 2.500000 30.996000 13.918760 19.318750 +16222 2 0.000000 -1 2.500000 30.996000 13.918760 19.318750 16223 2 0.000000 1 2.500000 33.292000 9.941972 19.318750 16224 2 0.000000 -1 2.500000 33.292000 9.941972 19.318750 16225 2 0.000000 1 2.500000 35.588000 11.267568 22.831250 @@ -16243,7 +16243,7 @@ Atoms 16227 2 0.000000 1 2.500000 37.884000 15.244357 22.831250 16228 2 0.000000 -1 2.500000 37.884000 15.244357 22.831250 16229 2 0.000000 1 2.500000 30.996000 13.918760 26.343750 -16230 2 0.000000 -1.000000 2.500000 30.996000 13.918760 26.343750 +16230 2 0.000000 -1 2.500000 30.996000 13.918760 26.343750 16231 2 0.000000 1 2.500000 33.292000 9.941972 26.343750 16232 2 0.000000 -1 2.500000 33.292000 9.941972 26.343750 16233 2 0.000000 1 2.500000 35.588000 11.267568 29.856250 @@ -16251,7 +16251,7 @@ Atoms 16235 2 0.000000 1 2.500000 37.884000 15.244357 29.856250 16236 2 0.000000 -1 2.500000 37.884000 15.244357 29.856250 16237 2 0.000000 1 2.500000 30.996000 13.918760 33.368750 -16238 2 0.000000 -1.000000 2.500000 30.996000 13.918760 33.368750 +16238 2 0.000000 -1 2.500000 30.996000 13.918760 33.368750 16239 2 0.000000 1 2.500000 33.292000 9.941972 33.368750 16240 2 0.000000 -1 2.500000 33.292000 9.941972 33.368750 16241 2 0.000000 1 2.500000 35.588000 11.267568 36.881250 @@ -16259,7 +16259,7 @@ Atoms 16243 2 0.000000 1 2.500000 37.884000 15.244357 36.881250 16244 2 0.000000 -1 2.500000 37.884000 15.244357 36.881250 16245 2 0.000000 1 2.500000 30.996000 13.918760 40.393750 -16246 2 0.000000 -1.000000 2.500000 30.996000 13.918760 40.393750 +16246 2 0.000000 -1 2.500000 30.996000 13.918760 40.393750 16247 2 0.000000 1 2.500000 33.292000 9.941972 40.393750 16248 2 0.000000 -1 2.500000 33.292000 9.941972 40.393750 16249 2 0.000000 1 2.500000 35.588000 11.267568 43.906250 @@ -16267,7 +16267,7 @@ Atoms 16251 2 0.000000 1 2.500000 37.884000 15.244357 43.906250 16252 2 0.000000 -1 2.500000 37.884000 15.244357 43.906250 16253 2 0.000000 1 2.500000 30.996000 13.918760 47.418750 -16254 2 0.000000 -1.000000 2.500000 30.996000 13.918760 47.418750 +16254 2 0.000000 -1 2.500000 30.996000 13.918760 47.418750 16255 2 0.000000 1 2.500000 33.292000 9.941972 47.418750 16256 2 0.000000 -1 2.500000 33.292000 9.941972 47.418750 16257 2 0.000000 1 2.500000 35.588000 11.267568 50.931250 @@ -16275,7 +16275,7 @@ Atoms 16259 2 0.000000 1 2.500000 37.884000 15.244357 50.931250 16260 2 0.000000 -1 2.500000 37.884000 15.244357 50.931250 16261 2 0.000000 1 2.500000 30.996000 13.918760 54.443750 -16262 2 0.000000 -1.000000 2.500000 30.996000 13.918760 54.443750 +16262 2 0.000000 -1 2.500000 30.996000 13.918760 54.443750 16263 2 0.000000 1 2.500000 33.292000 9.941972 54.443750 16264 2 0.000000 -1 2.500000 33.292000 9.941972 54.443750 16265 2 0.000000 1 2.500000 35.588000 11.267568 57.956250 @@ -16283,7 +16283,7 @@ Atoms 16267 2 0.000000 1 2.500000 37.884000 15.244357 57.956250 16268 2 0.000000 -1 2.500000 37.884000 15.244357 57.956250 16269 2 0.000000 1 2.500000 30.996000 13.918760 61.468750 -16270 2 0.000000 -1.000000 2.500000 30.996000 13.918760 61.468750 +16270 2 0.000000 -1 2.500000 30.996000 13.918760 61.468750 16271 2 0.000000 1 2.500000 33.292000 9.941972 61.468750 16272 2 0.000000 -1 2.500000 33.292000 9.941972 61.468750 16273 2 0.000000 1 2.500000 35.588000 19.221145 1.756250 @@ -16291,7 +16291,7 @@ Atoms 16275 2 0.000000 1 2.500000 37.884000 23.197934 1.756250 16276 2 0.000000 -1 2.500000 37.884000 23.197934 1.756250 16277 2 0.000000 1 2.500000 30.996000 21.872338 5.268750 -16278 2 0.000000 -1.000000 2.500000 30.996000 21.872338 5.268750 +16278 2 0.000000 -1 2.500000 30.996000 21.872338 5.268750 16279 2 0.000000 1 2.500000 33.292000 17.895549 5.268750 16280 2 0.000000 -1 2.500000 33.292000 17.895549 5.268750 16281 2 0.000000 1 2.500000 35.588000 19.221145 8.781250 @@ -16299,7 +16299,7 @@ Atoms 16283 2 0.000000 1 2.500000 37.884000 23.197934 8.781250 16284 2 0.000000 -1 2.500000 37.884000 23.197934 8.781250 16285 2 0.000000 1 2.500000 30.996000 21.872338 12.293750 -16286 2 0.000000 -1.000000 2.500000 30.996000 21.872338 12.293750 +16286 2 0.000000 -1 2.500000 30.996000 21.872338 12.293750 16287 2 0.000000 1 2.500000 33.292000 17.895549 12.293750 16288 2 0.000000 -1 2.500000 33.292000 17.895549 12.293750 16289 2 0.000000 1 2.500000 35.588000 19.221145 15.806250 @@ -16307,7 +16307,7 @@ Atoms 16291 2 0.000000 1 2.500000 37.884000 23.197934 15.806250 16292 2 0.000000 -1 2.500000 37.884000 23.197934 15.806250 16293 2 0.000000 1 2.500000 30.996000 21.872338 19.318750 -16294 2 0.000000 -1.000000 2.500000 30.996000 21.872338 19.318750 +16294 2 0.000000 -1 2.500000 30.996000 21.872338 19.318750 16295 2 0.000000 1 2.500000 33.292000 17.895549 19.318750 16296 2 0.000000 -1 2.500000 33.292000 17.895549 19.318750 16297 2 0.000000 1 2.500000 35.588000 19.221145 22.831250 @@ -16315,7 +16315,7 @@ Atoms 16299 2 0.000000 1 2.500000 37.884000 23.197934 22.831250 16300 2 0.000000 -1 2.500000 37.884000 23.197934 22.831250 16301 2 0.000000 1 2.500000 30.996000 21.872338 26.343750 -16302 2 0.000000 -1.000000 2.500000 30.996000 21.872338 26.343750 +16302 2 0.000000 -1 2.500000 30.996000 21.872338 26.343750 16303 2 0.000000 1 2.500000 33.292000 17.895549 26.343750 16304 2 0.000000 -1 2.500000 33.292000 17.895549 26.343750 16305 2 0.000000 1 2.500000 35.588000 19.221145 29.856250 @@ -16323,7 +16323,7 @@ Atoms 16307 2 0.000000 1 2.500000 37.884000 23.197934 29.856250 16308 2 0.000000 -1 2.500000 37.884000 23.197934 29.856250 16309 2 0.000000 1 2.500000 30.996000 21.872338 33.368750 -16310 2 0.000000 -1.000000 2.500000 30.996000 21.872338 33.368750 +16310 2 0.000000 -1 2.500000 30.996000 21.872338 33.368750 16311 2 0.000000 1 2.500000 33.292000 17.895549 33.368750 16312 2 0.000000 -1 2.500000 33.292000 17.895549 33.368750 16313 2 0.000000 1 2.500000 35.588000 19.221145 36.881250 @@ -16331,7 +16331,7 @@ Atoms 16315 2 0.000000 1 2.500000 37.884000 23.197934 36.881250 16316 2 0.000000 -1 2.500000 37.884000 23.197934 36.881250 16317 2 0.000000 1 2.500000 30.996000 21.872338 40.393750 -16318 2 0.000000 -1.000000 2.500000 30.996000 21.872338 40.393750 +16318 2 0.000000 -1 2.500000 30.996000 21.872338 40.393750 16319 2 0.000000 1 2.500000 33.292000 17.895549 40.393750 16320 2 0.000000 -1 2.500000 33.292000 17.895549 40.393750 16321 2 0.000000 1 2.500000 35.588000 19.221145 43.906250 @@ -16339,7 +16339,7 @@ Atoms 16323 2 0.000000 1 2.500000 37.884000 23.197934 43.906250 16324 2 0.000000 -1 2.500000 37.884000 23.197934 43.906250 16325 2 0.000000 1 2.500000 30.996000 21.872338 47.418750 -16326 2 0.000000 -1.000000 2.500000 30.996000 21.872338 47.418750 +16326 2 0.000000 -1 2.500000 30.996000 21.872338 47.418750 16327 2 0.000000 1 2.500000 33.292000 17.895549 47.418750 16328 2 0.000000 -1 2.500000 33.292000 17.895549 47.418750 16329 2 0.000000 1 2.500000 35.588000 19.221145 50.931250 @@ -16347,7 +16347,7 @@ Atoms 16331 2 0.000000 1 2.500000 37.884000 23.197934 50.931250 16332 2 0.000000 -1 2.500000 37.884000 23.197934 50.931250 16333 2 0.000000 1 2.500000 30.996000 21.872338 54.443750 -16334 2 0.000000 -1.000000 2.500000 30.996000 21.872338 54.443750 +16334 2 0.000000 -1 2.500000 30.996000 21.872338 54.443750 16335 2 0.000000 1 2.500000 33.292000 17.895549 54.443750 16336 2 0.000000 -1 2.500000 33.292000 17.895549 54.443750 16337 2 0.000000 1 2.500000 35.588000 19.221145 57.956250 @@ -16355,7 +16355,7 @@ Atoms 16339 2 0.000000 1 2.500000 37.884000 23.197934 57.956250 16340 2 0.000000 -1 2.500000 37.884000 23.197934 57.956250 16341 2 0.000000 1 2.500000 30.996000 21.872338 61.468750 -16342 2 0.000000 -1.000000 2.500000 30.996000 21.872338 61.468750 +16342 2 0.000000 -1 2.500000 30.996000 21.872338 61.468750 16343 2 0.000000 1 2.500000 33.292000 17.895549 61.468750 16344 2 0.000000 -1 2.500000 33.292000 17.895549 61.468750 16345 2 0.000000 1 2.500000 35.588000 27.174722 1.756250 @@ -16363,7 +16363,7 @@ Atoms 16347 2 0.000000 1 2.500000 37.884000 31.151511 1.756250 16348 2 0.000000 -1 2.500000 37.884000 31.151511 1.756250 16349 2 0.000000 1 2.500000 30.996000 29.825915 5.268750 -16350 2 0.000000 -1.000000 2.500000 30.996000 29.825915 5.268750 +16350 2 0.000000 -1 2.500000 30.996000 29.825915 5.268750 16351 2 0.000000 1 2.500000 33.292000 25.849126 5.268750 16352 2 0.000000 -1 2.500000 33.292000 25.849126 5.268750 16353 2 0.000000 1 2.500000 35.588000 27.174722 8.781250 @@ -16371,7 +16371,7 @@ Atoms 16355 2 0.000000 1 2.500000 37.884000 31.151511 8.781250 16356 2 0.000000 -1 2.500000 37.884000 31.151511 8.781250 16357 2 0.000000 1 2.500000 30.996000 29.825915 12.293750 -16358 2 0.000000 -1.000000 2.500000 30.996000 29.825915 12.293750 +16358 2 0.000000 -1 2.500000 30.996000 29.825915 12.293750 16359 2 0.000000 1 2.500000 33.292000 25.849126 12.293750 16360 2 0.000000 -1 2.500000 33.292000 25.849126 12.293750 16361 2 0.000000 1 2.500000 35.588000 27.174722 15.806250 @@ -16379,7 +16379,7 @@ Atoms 16363 2 0.000000 1 2.500000 37.884000 31.151511 15.806250 16364 2 0.000000 -1 2.500000 37.884000 31.151511 15.806250 16365 2 0.000000 1 2.500000 30.996000 29.825915 19.318750 -16366 2 0.000000 -1.000000 2.500000 30.996000 29.825915 19.318750 +16366 2 0.000000 -1 2.500000 30.996000 29.825915 19.318750 16367 2 0.000000 1 2.500000 33.292000 25.849126 19.318750 16368 2 0.000000 -1 2.500000 33.292000 25.849126 19.318750 16369 2 0.000000 1 2.500000 35.588000 27.174722 22.831250 @@ -16387,7 +16387,7 @@ Atoms 16371 2 0.000000 1 2.500000 37.884000 31.151511 22.831250 16372 2 0.000000 -1 2.500000 37.884000 31.151511 22.831250 16373 2 0.000000 1 2.500000 30.996000 29.825915 26.343750 -16374 2 0.000000 -1.000000 2.500000 30.996000 29.825915 26.343750 +16374 2 0.000000 -1 2.500000 30.996000 29.825915 26.343750 16375 2 0.000000 1 2.500000 33.292000 25.849126 26.343750 16376 2 0.000000 -1 2.500000 33.292000 25.849126 26.343750 16377 2 0.000000 1 2.500000 35.588000 27.174722 29.856250 @@ -16395,7 +16395,7 @@ Atoms 16379 2 0.000000 1 2.500000 37.884000 31.151511 29.856250 16380 2 0.000000 -1 2.500000 37.884000 31.151511 29.856250 16381 2 0.000000 1 2.500000 30.996000 29.825915 33.368750 -16382 2 0.000000 -1.000000 2.500000 30.996000 29.825915 33.368750 +16382 2 0.000000 -1 2.500000 30.996000 29.825915 33.368750 16383 2 0.000000 1 2.500000 33.292000 25.849126 33.368750 16384 2 0.000000 -1 2.500000 33.292000 25.849126 33.368750 16385 2 0.000000 1 2.500000 35.588000 27.174722 36.881250 @@ -16403,7 +16403,7 @@ Atoms 16387 2 0.000000 1 2.500000 37.884000 31.151511 36.881250 16388 2 0.000000 -1 2.500000 37.884000 31.151511 36.881250 16389 2 0.000000 1 2.500000 30.996000 29.825915 40.393750 -16390 2 0.000000 -1.000000 2.500000 30.996000 29.825915 40.393750 +16390 2 0.000000 -1 2.500000 30.996000 29.825915 40.393750 16391 2 0.000000 1 2.500000 33.292000 25.849126 40.393750 16392 2 0.000000 -1 2.500000 33.292000 25.849126 40.393750 16393 2 0.000000 1 2.500000 35.588000 27.174722 43.906250 @@ -16411,7 +16411,7 @@ Atoms 16395 2 0.000000 1 2.500000 37.884000 31.151511 43.906250 16396 2 0.000000 -1 2.500000 37.884000 31.151511 43.906250 16397 2 0.000000 1 2.500000 30.996000 29.825915 47.418750 -16398 2 0.000000 -1.000000 2.500000 30.996000 29.825915 47.418750 +16398 2 0.000000 -1 2.500000 30.996000 29.825915 47.418750 16399 2 0.000000 1 2.500000 33.292000 25.849126 47.418750 16400 2 0.000000 -1 2.500000 33.292000 25.849126 47.418750 16401 2 0.000000 1 2.500000 35.588000 27.174722 50.931250 @@ -16419,7 +16419,7 @@ Atoms 16403 2 0.000000 1 2.500000 37.884000 31.151511 50.931250 16404 2 0.000000 -1 2.500000 37.884000 31.151511 50.931250 16405 2 0.000000 1 2.500000 30.996000 29.825915 54.443750 -16406 2 0.000000 -1.000000 2.500000 30.996000 29.825915 54.443750 +16406 2 0.000000 -1 2.500000 30.996000 29.825915 54.443750 16407 2 0.000000 1 2.500000 33.292000 25.849126 54.443750 16408 2 0.000000 -1 2.500000 33.292000 25.849126 54.443750 16409 2 0.000000 1 2.500000 35.588000 27.174722 57.956250 @@ -16427,7 +16427,7 @@ Atoms 16411 2 0.000000 1 2.500000 37.884000 31.151511 57.956250 16412 2 0.000000 -1 2.500000 37.884000 31.151511 57.956250 16413 2 0.000000 1 2.500000 30.996000 29.825915 61.468750 -16414 2 0.000000 -1.000000 2.500000 30.996000 29.825915 61.468750 +16414 2 0.000000 -1 2.500000 30.996000 29.825915 61.468750 16415 2 0.000000 1 2.500000 33.292000 25.849126 61.468750 16416 2 0.000000 -1 2.500000 33.292000 25.849126 61.468750 16417 2 0.000000 1 2.500000 35.588000 35.128300 1.756250 @@ -16435,7 +16435,7 @@ Atoms 16419 2 0.000000 1 2.500000 37.884000 39.105088 1.756250 16420 2 0.000000 -1 2.500000 37.884000 39.105088 1.756250 16421 2 0.000000 1 2.500000 30.996000 37.779492 5.268750 -16422 2 0.000000 -1.000000 2.500000 30.996000 37.779492 5.268750 +16422 2 0.000000 -1 2.500000 30.996000 37.779492 5.268750 16423 2 0.000000 1 2.500000 33.292000 33.802704 5.268750 16424 2 0.000000 -1 2.500000 33.292000 33.802704 5.268750 16425 2 0.000000 1 2.500000 35.588000 35.128300 8.781250 @@ -16443,7 +16443,7 @@ Atoms 16427 2 0.000000 1 2.500000 37.884000 39.105088 8.781250 16428 2 0.000000 -1 2.500000 37.884000 39.105088 8.781250 16429 2 0.000000 1 2.500000 30.996000 37.779492 12.293750 -16430 2 0.000000 -1.000000 2.500000 30.996000 37.779492 12.293750 +16430 2 0.000000 -1 2.500000 30.996000 37.779492 12.293750 16431 2 0.000000 1 2.500000 33.292000 33.802704 12.293750 16432 2 0.000000 -1 2.500000 33.292000 33.802704 12.293750 16433 2 0.000000 1 2.500000 35.588000 35.128300 15.806250 @@ -16451,7 +16451,7 @@ Atoms 16435 2 0.000000 1 2.500000 37.884000 39.105088 15.806250 16436 2 0.000000 -1 2.500000 37.884000 39.105088 15.806250 16437 2 0.000000 1 2.500000 30.996000 37.779492 19.318750 -16438 2 0.000000 -1.000000 2.500000 30.996000 37.779492 19.318750 +16438 2 0.000000 -1 2.500000 30.996000 37.779492 19.318750 16439 2 0.000000 1 2.500000 33.292000 33.802704 19.318750 16440 2 0.000000 -1 2.500000 33.292000 33.802704 19.318750 16441 2 0.000000 1 2.500000 35.588000 35.128300 22.831250 @@ -16459,7 +16459,7 @@ Atoms 16443 2 0.000000 1 2.500000 37.884000 39.105088 22.831250 16444 2 0.000000 -1 2.500000 37.884000 39.105088 22.831250 16445 2 0.000000 1 2.500000 30.996000 37.779492 26.343750 -16446 2 0.000000 -1.000000 2.500000 30.996000 37.779492 26.343750 +16446 2 0.000000 -1 2.500000 30.996000 37.779492 26.343750 16447 2 0.000000 1 2.500000 33.292000 33.802704 26.343750 16448 2 0.000000 -1 2.500000 33.292000 33.802704 26.343750 16449 2 0.000000 1 2.500000 35.588000 35.128300 29.856250 @@ -16467,7 +16467,7 @@ Atoms 16451 2 0.000000 1 2.500000 37.884000 39.105088 29.856250 16452 2 0.000000 -1 2.500000 37.884000 39.105088 29.856250 16453 2 0.000000 1 2.500000 30.996000 37.779492 33.368750 -16454 2 0.000000 -1.000000 2.500000 30.996000 37.779492 33.368750 +16454 2 0.000000 -1 2.500000 30.996000 37.779492 33.368750 16455 2 0.000000 1 2.500000 33.292000 33.802704 33.368750 16456 2 0.000000 -1 2.500000 33.292000 33.802704 33.368750 16457 2 0.000000 1 2.500000 35.588000 35.128300 36.881250 @@ -16475,7 +16475,7 @@ Atoms 16459 2 0.000000 1 2.500000 37.884000 39.105088 36.881250 16460 2 0.000000 -1 2.500000 37.884000 39.105088 36.881250 16461 2 0.000000 1 2.500000 30.996000 37.779492 40.393750 -16462 2 0.000000 -1.000000 2.500000 30.996000 37.779492 40.393750 +16462 2 0.000000 -1 2.500000 30.996000 37.779492 40.393750 16463 2 0.000000 1 2.500000 33.292000 33.802704 40.393750 16464 2 0.000000 -1 2.500000 33.292000 33.802704 40.393750 16465 2 0.000000 1 2.500000 35.588000 35.128300 43.906250 @@ -16483,7 +16483,7 @@ Atoms 16467 2 0.000000 1 2.500000 37.884000 39.105088 43.906250 16468 2 0.000000 -1 2.500000 37.884000 39.105088 43.906250 16469 2 0.000000 1 2.500000 30.996000 37.779492 47.418750 -16470 2 0.000000 -1.000000 2.500000 30.996000 37.779492 47.418750 +16470 2 0.000000 -1 2.500000 30.996000 37.779492 47.418750 16471 2 0.000000 1 2.500000 33.292000 33.802704 47.418750 16472 2 0.000000 -1 2.500000 33.292000 33.802704 47.418750 16473 2 0.000000 1 2.500000 35.588000 35.128300 50.931250 @@ -16491,7 +16491,7 @@ Atoms 16475 2 0.000000 1 2.500000 37.884000 39.105088 50.931250 16476 2 0.000000 -1 2.500000 37.884000 39.105088 50.931250 16477 2 0.000000 1 2.500000 30.996000 37.779492 54.443750 -16478 2 0.000000 -1.000000 2.500000 30.996000 37.779492 54.443750 +16478 2 0.000000 -1 2.500000 30.996000 37.779492 54.443750 16479 2 0.000000 1 2.500000 33.292000 33.802704 54.443750 16480 2 0.000000 -1 2.500000 33.292000 33.802704 54.443750 16481 2 0.000000 1 2.500000 35.588000 35.128300 57.956250 @@ -16499,7 +16499,7 @@ Atoms 16483 2 0.000000 1 2.500000 37.884000 39.105088 57.956250 16484 2 0.000000 -1 2.500000 37.884000 39.105088 57.956250 16485 2 0.000000 1 2.500000 30.996000 37.779492 61.468750 -16486 2 0.000000 -1.000000 2.500000 30.996000 37.779492 61.468750 +16486 2 0.000000 -1 2.500000 30.996000 37.779492 61.468750 16487 2 0.000000 1 2.500000 33.292000 33.802704 61.468750 16488 2 0.000000 -1 2.500000 33.292000 33.802704 61.468750 16489 2 0.000000 1 2.500000 35.588000 43.081877 1.756250 @@ -16507,7 +16507,7 @@ Atoms 16491 2 0.000000 1 2.500000 37.884000 47.058666 1.756250 16492 2 0.000000 -1 2.500000 37.884000 47.058666 1.756250 16493 2 0.000000 1 2.500000 30.996000 45.733070 5.268750 -16494 2 0.000000 -1.000000 2.500000 30.996000 45.733070 5.268750 +16494 2 0.000000 -1 2.500000 30.996000 45.733070 5.268750 16495 2 0.000000 1 2.500000 33.292000 41.756281 5.268750 16496 2 0.000000 -1 2.500000 33.292000 41.756281 5.268750 16497 2 0.000000 1 2.500000 35.588000 43.081877 8.781250 @@ -16515,7 +16515,7 @@ Atoms 16499 2 0.000000 1 2.500000 37.884000 47.058666 8.781250 16500 2 0.000000 -1 2.500000 37.884000 47.058666 8.781250 16501 2 0.000000 1 2.500000 30.996000 45.733070 12.293750 -16502 2 0.000000 -1.000000 2.500000 30.996000 45.733070 12.293750 +16502 2 0.000000 -1 2.500000 30.996000 45.733070 12.293750 16503 2 0.000000 1 2.500000 33.292000 41.756281 12.293750 16504 2 0.000000 -1 2.500000 33.292000 41.756281 12.293750 16505 2 0.000000 1 2.500000 35.588000 43.081877 15.806250 @@ -16523,7 +16523,7 @@ Atoms 16507 2 0.000000 1 2.500000 37.884000 47.058666 15.806250 16508 2 0.000000 -1 2.500000 37.884000 47.058666 15.806250 16509 2 0.000000 1 2.500000 30.996000 45.733070 19.318750 -16510 2 0.000000 -1.000000 2.500000 30.996000 45.733070 19.318750 +16510 2 0.000000 -1 2.500000 30.996000 45.733070 19.318750 16511 2 0.000000 1 2.500000 33.292000 41.756281 19.318750 16512 2 0.000000 -1 2.500000 33.292000 41.756281 19.318750 16513 2 0.000000 1 2.500000 35.588000 43.081877 22.831250 @@ -16531,7 +16531,7 @@ Atoms 16515 2 0.000000 1 2.500000 37.884000 47.058666 22.831250 16516 2 0.000000 -1 2.500000 37.884000 47.058666 22.831250 16517 2 0.000000 1 2.500000 30.996000 45.733070 26.343750 -16518 2 0.000000 -1.000000 2.500000 30.996000 45.733070 26.343750 +16518 2 0.000000 -1 2.500000 30.996000 45.733070 26.343750 16519 2 0.000000 1 2.500000 33.292000 41.756281 26.343750 16520 2 0.000000 -1 2.500000 33.292000 41.756281 26.343750 16521 2 0.000000 1 2.500000 35.588000 43.081877 29.856250 @@ -16539,7 +16539,7 @@ Atoms 16523 2 0.000000 1 2.500000 37.884000 47.058666 29.856250 16524 2 0.000000 -1 2.500000 37.884000 47.058666 29.856250 16525 2 0.000000 1 2.500000 30.996000 45.733070 33.368750 -16526 2 0.000000 -1.000000 2.500000 30.996000 45.733070 33.368750 +16526 2 0.000000 -1 2.500000 30.996000 45.733070 33.368750 16527 2 0.000000 1 2.500000 33.292000 41.756281 33.368750 16528 2 0.000000 -1 2.500000 33.292000 41.756281 33.368750 16529 2 0.000000 1 2.500000 35.588000 43.081877 36.881250 @@ -16547,7 +16547,7 @@ Atoms 16531 2 0.000000 1 2.500000 37.884000 47.058666 36.881250 16532 2 0.000000 -1 2.500000 37.884000 47.058666 36.881250 16533 2 0.000000 1 2.500000 30.996000 45.733070 40.393750 -16534 2 0.000000 -1.000000 2.500000 30.996000 45.733070 40.393750 +16534 2 0.000000 -1 2.500000 30.996000 45.733070 40.393750 16535 2 0.000000 1 2.500000 33.292000 41.756281 40.393750 16536 2 0.000000 -1 2.500000 33.292000 41.756281 40.393750 16537 2 0.000000 1 2.500000 35.588000 43.081877 43.906250 @@ -16555,7 +16555,7 @@ Atoms 16539 2 0.000000 1 2.500000 37.884000 47.058666 43.906250 16540 2 0.000000 -1 2.500000 37.884000 47.058666 43.906250 16541 2 0.000000 1 2.500000 30.996000 45.733070 47.418750 -16542 2 0.000000 -1.000000 2.500000 30.996000 45.733070 47.418750 +16542 2 0.000000 -1 2.500000 30.996000 45.733070 47.418750 16543 2 0.000000 1 2.500000 33.292000 41.756281 47.418750 16544 2 0.000000 -1 2.500000 33.292000 41.756281 47.418750 16545 2 0.000000 1 2.500000 35.588000 43.081877 50.931250 @@ -16563,7 +16563,7 @@ Atoms 16547 2 0.000000 1 2.500000 37.884000 47.058666 50.931250 16548 2 0.000000 -1 2.500000 37.884000 47.058666 50.931250 16549 2 0.000000 1 2.500000 30.996000 45.733070 54.443750 -16550 2 0.000000 -1.000000 2.500000 30.996000 45.733070 54.443750 +16550 2 0.000000 -1 2.500000 30.996000 45.733070 54.443750 16551 2 0.000000 1 2.500000 33.292000 41.756281 54.443750 16552 2 0.000000 -1 2.500000 33.292000 41.756281 54.443750 16553 2 0.000000 1 2.500000 35.588000 43.081877 57.956250 @@ -16571,7 +16571,7 @@ Atoms 16555 2 0.000000 1 2.500000 37.884000 47.058666 57.956250 16556 2 0.000000 -1 2.500000 37.884000 47.058666 57.956250 16557 2 0.000000 1 2.500000 30.996000 45.733070 61.468750 -16558 2 0.000000 -1.000000 2.500000 30.996000 45.733070 61.468750 +16558 2 0.000000 -1 2.500000 30.996000 45.733070 61.468750 16559 2 0.000000 1 2.500000 33.292000 41.756281 61.468750 16560 2 0.000000 -1 2.500000 33.292000 41.756281 61.468750 16561 2 0.000000 1 2.500000 35.588000 51.035454 1.756250 @@ -16579,7 +16579,7 @@ Atoms 16563 2 0.000000 1 2.500000 37.884000 55.012243 1.756250 16564 2 0.000000 -1 2.500000 37.884000 55.012243 1.756250 16565 2 0.000000 1 2.500000 30.996000 53.686647 5.268750 -16566 2 0.000000 -1.000000 2.500000 30.996000 53.686647 5.268750 +16566 2 0.000000 -1 2.500000 30.996000 53.686647 5.268750 16567 2 0.000000 1 2.500000 33.292000 49.709858 5.268750 16568 2 0.000000 -1 2.500000 33.292000 49.709858 5.268750 16569 2 0.000000 1 2.500000 35.588000 51.035454 8.781250 @@ -16587,7 +16587,7 @@ Atoms 16571 2 0.000000 1 2.500000 37.884000 55.012243 8.781250 16572 2 0.000000 -1 2.500000 37.884000 55.012243 8.781250 16573 2 0.000000 1 2.500000 30.996000 53.686647 12.293750 -16574 2 0.000000 -1.000000 2.500000 30.996000 53.686647 12.293750 +16574 2 0.000000 -1 2.500000 30.996000 53.686647 12.293750 16575 2 0.000000 1 2.500000 33.292000 49.709858 12.293750 16576 2 0.000000 -1 2.500000 33.292000 49.709858 12.293750 16577 2 0.000000 1 2.500000 35.588000 51.035454 15.806250 @@ -16595,7 +16595,7 @@ Atoms 16579 2 0.000000 1 2.500000 37.884000 55.012243 15.806250 16580 2 0.000000 -1 2.500000 37.884000 55.012243 15.806250 16581 2 0.000000 1 2.500000 30.996000 53.686647 19.318750 -16582 2 0.000000 -1.000000 2.500000 30.996000 53.686647 19.318750 +16582 2 0.000000 -1 2.500000 30.996000 53.686647 19.318750 16583 2 0.000000 1 2.500000 33.292000 49.709858 19.318750 16584 2 0.000000 -1 2.500000 33.292000 49.709858 19.318750 16585 2 0.000000 1 2.500000 35.588000 51.035454 22.831250 @@ -16603,7 +16603,7 @@ Atoms 16587 2 0.000000 1 2.500000 37.884000 55.012243 22.831250 16588 2 0.000000 -1 2.500000 37.884000 55.012243 22.831250 16589 2 0.000000 1 2.500000 30.996000 53.686647 26.343750 -16590 2 0.000000 -1.000000 2.500000 30.996000 53.686647 26.343750 +16590 2 0.000000 -1 2.500000 30.996000 53.686647 26.343750 16591 2 0.000000 1 2.500000 33.292000 49.709858 26.343750 16592 2 0.000000 -1 2.500000 33.292000 49.709858 26.343750 16593 2 0.000000 1 2.500000 35.588000 51.035454 29.856250 @@ -16611,7 +16611,7 @@ Atoms 16595 2 0.000000 1 2.500000 37.884000 55.012243 29.856250 16596 2 0.000000 -1 2.500000 37.884000 55.012243 29.856250 16597 2 0.000000 1 2.500000 30.996000 53.686647 33.368750 -16598 2 0.000000 -1.000000 2.500000 30.996000 53.686647 33.368750 +16598 2 0.000000 -1 2.500000 30.996000 53.686647 33.368750 16599 2 0.000000 1 2.500000 33.292000 49.709858 33.368750 16600 2 0.000000 -1 2.500000 33.292000 49.709858 33.368750 16601 2 0.000000 1 2.500000 35.588000 51.035454 36.881250 @@ -16619,7 +16619,7 @@ Atoms 16603 2 0.000000 1 2.500000 37.884000 55.012243 36.881250 16604 2 0.000000 -1 2.500000 37.884000 55.012243 36.881250 16605 2 0.000000 1 2.500000 30.996000 53.686647 40.393750 -16606 2 0.000000 -1.000000 2.500000 30.996000 53.686647 40.393750 +16606 2 0.000000 -1 2.500000 30.996000 53.686647 40.393750 16607 2 0.000000 1 2.500000 33.292000 49.709858 40.393750 16608 2 0.000000 -1 2.500000 33.292000 49.709858 40.393750 16609 2 0.000000 1 2.500000 35.588000 51.035454 43.906250 @@ -16627,7 +16627,7 @@ Atoms 16611 2 0.000000 1 2.500000 37.884000 55.012243 43.906250 16612 2 0.000000 -1 2.500000 37.884000 55.012243 43.906250 16613 2 0.000000 1 2.500000 30.996000 53.686647 47.418750 -16614 2 0.000000 -1.000000 2.500000 30.996000 53.686647 47.418750 +16614 2 0.000000 -1 2.500000 30.996000 53.686647 47.418750 16615 2 0.000000 1 2.500000 33.292000 49.709858 47.418750 16616 2 0.000000 -1 2.500000 33.292000 49.709858 47.418750 16617 2 0.000000 1 2.500000 35.588000 51.035454 50.931250 @@ -16635,7 +16635,7 @@ Atoms 16619 2 0.000000 1 2.500000 37.884000 55.012243 50.931250 16620 2 0.000000 -1 2.500000 37.884000 55.012243 50.931250 16621 2 0.000000 1 2.500000 30.996000 53.686647 54.443750 -16622 2 0.000000 -1.000000 2.500000 30.996000 53.686647 54.443750 +16622 2 0.000000 -1 2.500000 30.996000 53.686647 54.443750 16623 2 0.000000 1 2.500000 33.292000 49.709858 54.443750 16624 2 0.000000 -1 2.500000 33.292000 49.709858 54.443750 16625 2 0.000000 1 2.500000 35.588000 51.035454 57.956250 @@ -16643,7 +16643,7 @@ Atoms 16627 2 0.000000 1 2.500000 37.884000 55.012243 57.956250 16628 2 0.000000 -1 2.500000 37.884000 55.012243 57.956250 16629 2 0.000000 1 2.500000 30.996000 53.686647 61.468750 -16630 2 0.000000 -1.000000 2.500000 30.996000 53.686647 61.468750 +16630 2 0.000000 -1 2.500000 30.996000 53.686647 61.468750 16631 2 0.000000 1 2.500000 33.292000 49.709858 61.468750 16632 2 0.000000 -1 2.500000 33.292000 49.709858 61.468750 16633 2 0.000000 1 2.500000 35.588000 58.989032 1.756250 @@ -16651,7 +16651,7 @@ Atoms 16635 2 0.000000 1 2.500000 37.884000 62.965820 1.756250 16636 2 0.000000 -1 2.500000 37.884000 62.965820 1.756250 16637 2 0.000000 1 2.500000 30.996000 61.640224 5.268750 -16638 2 0.000000 -1.000000 2.500000 30.996000 61.640224 5.268750 +16638 2 0.000000 -1 2.500000 30.996000 61.640224 5.268750 16639 2 0.000000 1 2.500000 33.292000 57.663435 5.268750 16640 2 0.000000 -1 2.500000 33.292000 57.663435 5.268750 16641 2 0.000000 1 2.500000 35.588000 58.989032 8.781250 @@ -16659,7 +16659,7 @@ Atoms 16643 2 0.000000 1 2.500000 37.884000 62.965820 8.781250 16644 2 0.000000 -1 2.500000 37.884000 62.965820 8.781250 16645 2 0.000000 1 2.500000 30.996000 61.640224 12.293750 -16646 2 0.000000 -1.000000 2.500000 30.996000 61.640224 12.293750 +16646 2 0.000000 -1 2.500000 30.996000 61.640224 12.293750 16647 2 0.000000 1 2.500000 33.292000 57.663435 12.293750 16648 2 0.000000 -1 2.500000 33.292000 57.663435 12.293750 16649 2 0.000000 1 2.500000 35.588000 58.989032 15.806250 @@ -16667,7 +16667,7 @@ Atoms 16651 2 0.000000 1 2.500000 37.884000 62.965820 15.806250 16652 2 0.000000 -1 2.500000 37.884000 62.965820 15.806250 16653 2 0.000000 1 2.500000 30.996000 61.640224 19.318750 -16654 2 0.000000 -1.000000 2.500000 30.996000 61.640224 19.318750 +16654 2 0.000000 -1 2.500000 30.996000 61.640224 19.318750 16655 2 0.000000 1 2.500000 33.292000 57.663435 19.318750 16656 2 0.000000 -1 2.500000 33.292000 57.663435 19.318750 16657 2 0.000000 1 2.500000 35.588000 58.989032 22.831250 @@ -16675,7 +16675,7 @@ Atoms 16659 2 0.000000 1 2.500000 37.884000 62.965820 22.831250 16660 2 0.000000 -1 2.500000 37.884000 62.965820 22.831250 16661 2 0.000000 1 2.500000 30.996000 61.640224 26.343750 -16662 2 0.000000 -1.000000 2.500000 30.996000 61.640224 26.343750 +16662 2 0.000000 -1 2.500000 30.996000 61.640224 26.343750 16663 2 0.000000 1 2.500000 33.292000 57.663435 26.343750 16664 2 0.000000 -1 2.500000 33.292000 57.663435 26.343750 16665 2 0.000000 1 2.500000 35.588000 58.989032 29.856250 @@ -16683,7 +16683,7 @@ Atoms 16667 2 0.000000 1 2.500000 37.884000 62.965820 29.856250 16668 2 0.000000 -1 2.500000 37.884000 62.965820 29.856250 16669 2 0.000000 1 2.500000 30.996000 61.640224 33.368750 -16670 2 0.000000 -1.000000 2.500000 30.996000 61.640224 33.368750 +16670 2 0.000000 -1 2.500000 30.996000 61.640224 33.368750 16671 2 0.000000 1 2.500000 33.292000 57.663435 33.368750 16672 2 0.000000 -1 2.500000 33.292000 57.663435 33.368750 16673 2 0.000000 1 2.500000 35.588000 58.989032 36.881250 @@ -16691,7 +16691,7 @@ Atoms 16675 2 0.000000 1 2.500000 37.884000 62.965820 36.881250 16676 2 0.000000 -1 2.500000 37.884000 62.965820 36.881250 16677 2 0.000000 1 2.500000 30.996000 61.640224 40.393750 -16678 2 0.000000 -1.000000 2.500000 30.996000 61.640224 40.393750 +16678 2 0.000000 -1 2.500000 30.996000 61.640224 40.393750 16679 2 0.000000 1 2.500000 33.292000 57.663435 40.393750 16680 2 0.000000 -1 2.500000 33.292000 57.663435 40.393750 16681 2 0.000000 1 2.500000 35.588000 58.989032 43.906250 @@ -16699,7 +16699,7 @@ Atoms 16683 2 0.000000 1 2.500000 37.884000 62.965820 43.906250 16684 2 0.000000 -1 2.500000 37.884000 62.965820 43.906250 16685 2 0.000000 1 2.500000 30.996000 61.640224 47.418750 -16686 2 0.000000 -1.000000 2.500000 30.996000 61.640224 47.418750 +16686 2 0.000000 -1 2.500000 30.996000 61.640224 47.418750 16687 2 0.000000 1 2.500000 33.292000 57.663435 47.418750 16688 2 0.000000 -1 2.500000 33.292000 57.663435 47.418750 16689 2 0.000000 1 2.500000 35.588000 58.989032 50.931250 @@ -16707,7 +16707,7 @@ Atoms 16691 2 0.000000 1 2.500000 37.884000 62.965820 50.931250 16692 2 0.000000 -1 2.500000 37.884000 62.965820 50.931250 16693 2 0.000000 1 2.500000 30.996000 61.640224 54.443750 -16694 2 0.000000 -1.000000 2.500000 30.996000 61.640224 54.443750 +16694 2 0.000000 -1 2.500000 30.996000 61.640224 54.443750 16695 2 0.000000 1 2.500000 33.292000 57.663435 54.443750 16696 2 0.000000 -1 2.500000 33.292000 57.663435 54.443750 16697 2 0.000000 1 2.500000 35.588000 58.989032 57.956250 @@ -16715,7 +16715,7 @@ Atoms 16699 2 0.000000 1 2.500000 37.884000 62.965820 57.956250 16700 2 0.000000 -1 2.500000 37.884000 62.965820 57.956250 16701 2 0.000000 1 2.500000 30.996000 61.640224 61.468750 -16702 2 0.000000 -1.000000 2.500000 30.996000 61.640224 61.468750 +16702 2 0.000000 -1 2.500000 30.996000 61.640224 61.468750 16703 2 0.000000 1 2.500000 33.292000 57.663435 61.468750 16704 2 0.000000 -1 2.500000 33.292000 57.663435 61.468750 16705 2 0.000000 1 2.500000 40.180000 3.313991 1.756250 @@ -16723,7 +16723,7 @@ Atoms 16707 2 0.000000 1 2.500000 42.476000 7.290779 1.756250 16708 2 0.000000 -1 2.500000 42.476000 7.290779 1.756250 16709 2 0.000000 1 2.500000 35.588000 5.965183 5.268750 -16710 2 0.000000 -1.000000 2.500000 35.588000 5.965183 5.268750 +16710 2 0.000000 -1 2.500000 35.588000 5.965183 5.268750 16711 2 0.000000 1 2.500000 37.884000 1.988394 5.268750 16712 2 0.000000 -1 2.500000 37.884000 1.988394 5.268750 16713 2 0.000000 1 2.500000 40.180000 3.313991 8.781250 @@ -16731,7 +16731,7 @@ Atoms 16715 2 0.000000 1 2.500000 42.476000 7.290779 8.781250 16716 2 0.000000 -1 2.500000 42.476000 7.290779 8.781250 16717 2 0.000000 1 2.500000 35.588000 5.965183 12.293750 -16718 2 0.000000 -1.000000 2.500000 35.588000 5.965183 12.293750 +16718 2 0.000000 -1 2.500000 35.588000 5.965183 12.293750 16719 2 0.000000 1 2.500000 37.884000 1.988394 12.293750 16720 2 0.000000 -1 2.500000 37.884000 1.988394 12.293750 16721 2 0.000000 1 2.500000 40.180000 3.313991 15.806250 @@ -16739,7 +16739,7 @@ Atoms 16723 2 0.000000 1 2.500000 42.476000 7.290779 15.806250 16724 2 0.000000 -1 2.500000 42.476000 7.290779 15.806250 16725 2 0.000000 1 2.500000 35.588000 5.965183 19.318750 -16726 2 0.000000 -1.000000 2.500000 35.588000 5.965183 19.318750 +16726 2 0.000000 -1 2.500000 35.588000 5.965183 19.318750 16727 2 0.000000 1 2.500000 37.884000 1.988394 19.318750 16728 2 0.000000 -1 2.500000 37.884000 1.988394 19.318750 16729 2 0.000000 1 2.500000 40.180000 3.313991 22.831250 @@ -16747,7 +16747,7 @@ Atoms 16731 2 0.000000 1 2.500000 42.476000 7.290779 22.831250 16732 2 0.000000 -1 2.500000 42.476000 7.290779 22.831250 16733 2 0.000000 1 2.500000 35.588000 5.965183 26.343750 -16734 2 0.000000 -1.000000 2.500000 35.588000 5.965183 26.343750 +16734 2 0.000000 -1 2.500000 35.588000 5.965183 26.343750 16735 2 0.000000 1 2.500000 37.884000 1.988394 26.343750 16736 2 0.000000 -1 2.500000 37.884000 1.988394 26.343750 16737 2 0.000000 1 2.500000 40.180000 3.313991 29.856250 @@ -16755,7 +16755,7 @@ Atoms 16739 2 0.000000 1 2.500000 42.476000 7.290779 29.856250 16740 2 0.000000 -1 2.500000 42.476000 7.290779 29.856250 16741 2 0.000000 1 2.500000 35.588000 5.965183 33.368750 -16742 2 0.000000 -1.000000 2.500000 35.588000 5.965183 33.368750 +16742 2 0.000000 -1 2.500000 35.588000 5.965183 33.368750 16743 2 0.000000 1 2.500000 37.884000 1.988394 33.368750 16744 2 0.000000 -1 2.500000 37.884000 1.988394 33.368750 16745 2 0.000000 1 2.500000 40.180000 3.313991 36.881250 @@ -16763,7 +16763,7 @@ Atoms 16747 2 0.000000 1 2.500000 42.476000 7.290779 36.881250 16748 2 0.000000 -1 2.500000 42.476000 7.290779 36.881250 16749 2 0.000000 1 2.500000 35.588000 5.965183 40.393750 -16750 2 0.000000 -1.000000 2.500000 35.588000 5.965183 40.393750 +16750 2 0.000000 -1 2.500000 35.588000 5.965183 40.393750 16751 2 0.000000 1 2.500000 37.884000 1.988394 40.393750 16752 2 0.000000 -1 2.500000 37.884000 1.988394 40.393750 16753 2 0.000000 1 2.500000 40.180000 3.313991 43.906250 @@ -16771,7 +16771,7 @@ Atoms 16755 2 0.000000 1 2.500000 42.476000 7.290779 43.906250 16756 2 0.000000 -1 2.500000 42.476000 7.290779 43.906250 16757 2 0.000000 1 2.500000 35.588000 5.965183 47.418750 -16758 2 0.000000 -1.000000 2.500000 35.588000 5.965183 47.418750 +16758 2 0.000000 -1 2.500000 35.588000 5.965183 47.418750 16759 2 0.000000 1 2.500000 37.884000 1.988394 47.418750 16760 2 0.000000 -1 2.500000 37.884000 1.988394 47.418750 16761 2 0.000000 1 2.500000 40.180000 3.313991 50.931250 @@ -16779,7 +16779,7 @@ Atoms 16763 2 0.000000 1 2.500000 42.476000 7.290779 50.931250 16764 2 0.000000 -1 2.500000 42.476000 7.290779 50.931250 16765 2 0.000000 1 2.500000 35.588000 5.965183 54.443750 -16766 2 0.000000 -1.000000 2.500000 35.588000 5.965183 54.443750 +16766 2 0.000000 -1 2.500000 35.588000 5.965183 54.443750 16767 2 0.000000 1 2.500000 37.884000 1.988394 54.443750 16768 2 0.000000 -1 2.500000 37.884000 1.988394 54.443750 16769 2 0.000000 1 2.500000 40.180000 3.313991 57.956250 @@ -16787,7 +16787,7 @@ Atoms 16771 2 0.000000 1 2.500000 42.476000 7.290779 57.956250 16772 2 0.000000 -1 2.500000 42.476000 7.290779 57.956250 16773 2 0.000000 1 2.500000 35.588000 5.965183 61.468750 -16774 2 0.000000 -1.000000 2.500000 35.588000 5.965183 61.468750 +16774 2 0.000000 -1 2.500000 35.588000 5.965183 61.468750 16775 2 0.000000 1 2.500000 37.884000 1.988394 61.468750 16776 2 0.000000 -1 2.500000 37.884000 1.988394 61.468750 16777 2 0.000000 1 2.500000 40.180000 11.267568 1.756250 @@ -16795,7 +16795,7 @@ Atoms 16779 2 0.000000 1 2.500000 42.476000 15.244357 1.756250 16780 2 0.000000 -1 2.500000 42.476000 15.244357 1.756250 16781 2 0.000000 1 2.500000 35.588000 13.918760 5.268750 -16782 2 0.000000 -1.000000 2.500000 35.588000 13.918760 5.268750 +16782 2 0.000000 -1 2.500000 35.588000 13.918760 5.268750 16783 2 0.000000 1 2.500000 37.884000 9.941972 5.268750 16784 2 0.000000 -1 2.500000 37.884000 9.941972 5.268750 16785 2 0.000000 1 2.500000 40.180000 11.267568 8.781250 @@ -16803,7 +16803,7 @@ Atoms 16787 2 0.000000 1 2.500000 42.476000 15.244357 8.781250 16788 2 0.000000 -1 2.500000 42.476000 15.244357 8.781250 16789 2 0.000000 1 2.500000 35.588000 13.918760 12.293750 -16790 2 0.000000 -1.000000 2.500000 35.588000 13.918760 12.293750 +16790 2 0.000000 -1 2.500000 35.588000 13.918760 12.293750 16791 2 0.000000 1 2.500000 37.884000 9.941972 12.293750 16792 2 0.000000 -1 2.500000 37.884000 9.941972 12.293750 16793 2 0.000000 1 2.500000 40.180000 11.267568 15.806250 @@ -16811,7 +16811,7 @@ Atoms 16795 2 0.000000 1 2.500000 42.476000 15.244357 15.806250 16796 2 0.000000 -1 2.500000 42.476000 15.244357 15.806250 16797 2 0.000000 1 2.500000 35.588000 13.918760 19.318750 -16798 2 0.000000 -1.000000 2.500000 35.588000 13.918760 19.318750 +16798 2 0.000000 -1 2.500000 35.588000 13.918760 19.318750 16799 2 0.000000 1 2.500000 37.884000 9.941972 19.318750 16800 2 0.000000 -1 2.500000 37.884000 9.941972 19.318750 16801 2 0.000000 1 2.500000 40.180000 11.267568 22.831250 @@ -16819,7 +16819,7 @@ Atoms 16803 2 0.000000 1 2.500000 42.476000 15.244357 22.831250 16804 2 0.000000 -1 2.500000 42.476000 15.244357 22.831250 16805 2 0.000000 1 2.500000 35.588000 13.918760 26.343750 -16806 2 0.000000 -1.000000 2.500000 35.588000 13.918760 26.343750 +16806 2 0.000000 -1 2.500000 35.588000 13.918760 26.343750 16807 2 0.000000 1 2.500000 37.884000 9.941972 26.343750 16808 2 0.000000 -1 2.500000 37.884000 9.941972 26.343750 16809 2 0.000000 1 2.500000 40.180000 11.267568 29.856250 @@ -16827,7 +16827,7 @@ Atoms 16811 2 0.000000 1 2.500000 42.476000 15.244357 29.856250 16812 2 0.000000 -1 2.500000 42.476000 15.244357 29.856250 16813 2 0.000000 1 2.500000 35.588000 13.918760 33.368750 -16814 2 0.000000 -1.000000 2.500000 35.588000 13.918760 33.368750 +16814 2 0.000000 -1 2.500000 35.588000 13.918760 33.368750 16815 2 0.000000 1 2.500000 37.884000 9.941972 33.368750 16816 2 0.000000 -1 2.500000 37.884000 9.941972 33.368750 16817 2 0.000000 1 2.500000 40.180000 11.267568 36.881250 @@ -16835,7 +16835,7 @@ Atoms 16819 2 0.000000 1 2.500000 42.476000 15.244357 36.881250 16820 2 0.000000 -1 2.500000 42.476000 15.244357 36.881250 16821 2 0.000000 1 2.500000 35.588000 13.918760 40.393750 -16822 2 0.000000 -1.000000 2.500000 35.588000 13.918760 40.393750 +16822 2 0.000000 -1 2.500000 35.588000 13.918760 40.393750 16823 2 0.000000 1 2.500000 37.884000 9.941972 40.393750 16824 2 0.000000 -1 2.500000 37.884000 9.941972 40.393750 16825 2 0.000000 1 2.500000 40.180000 11.267568 43.906250 @@ -16843,7 +16843,7 @@ Atoms 16827 2 0.000000 1 2.500000 42.476000 15.244357 43.906250 16828 2 0.000000 -1 2.500000 42.476000 15.244357 43.906250 16829 2 0.000000 1 2.500000 35.588000 13.918760 47.418750 -16830 2 0.000000 -1.000000 2.500000 35.588000 13.918760 47.418750 +16830 2 0.000000 -1 2.500000 35.588000 13.918760 47.418750 16831 2 0.000000 1 2.500000 37.884000 9.941972 47.418750 16832 2 0.000000 -1 2.500000 37.884000 9.941972 47.418750 16833 2 0.000000 1 2.500000 40.180000 11.267568 50.931250 @@ -16851,7 +16851,7 @@ Atoms 16835 2 0.000000 1 2.500000 42.476000 15.244357 50.931250 16836 2 0.000000 -1 2.500000 42.476000 15.244357 50.931250 16837 2 0.000000 1 2.500000 35.588000 13.918760 54.443750 -16838 2 0.000000 -1.000000 2.500000 35.588000 13.918760 54.443750 +16838 2 0.000000 -1 2.500000 35.588000 13.918760 54.443750 16839 2 0.000000 1 2.500000 37.884000 9.941972 54.443750 16840 2 0.000000 -1 2.500000 37.884000 9.941972 54.443750 16841 2 0.000000 1 2.500000 40.180000 11.267568 57.956250 @@ -16859,7 +16859,7 @@ Atoms 16843 2 0.000000 1 2.500000 42.476000 15.244357 57.956250 16844 2 0.000000 -1 2.500000 42.476000 15.244357 57.956250 16845 2 0.000000 1 2.500000 35.588000 13.918760 61.468750 -16846 2 0.000000 -1.000000 2.500000 35.588000 13.918760 61.468750 +16846 2 0.000000 -1 2.500000 35.588000 13.918760 61.468750 16847 2 0.000000 1 2.500000 37.884000 9.941972 61.468750 16848 2 0.000000 -1 2.500000 37.884000 9.941972 61.468750 16849 2 0.000000 1 2.500000 40.180000 19.221145 1.756250 @@ -16867,7 +16867,7 @@ Atoms 16851 2 0.000000 1 2.500000 42.476000 23.197934 1.756250 16852 2 0.000000 -1 2.500000 42.476000 23.197934 1.756250 16853 2 0.000000 1 2.500000 35.588000 21.872338 5.268750 -16854 2 0.000000 -1.000000 2.500000 35.588000 21.872338 5.268750 +16854 2 0.000000 -1 2.500000 35.588000 21.872338 5.268750 16855 2 0.000000 1 2.500000 37.884000 17.895549 5.268750 16856 2 0.000000 -1 2.500000 37.884000 17.895549 5.268750 16857 2 0.000000 1 2.500000 40.180000 19.221145 8.781250 @@ -16875,7 +16875,7 @@ Atoms 16859 2 0.000000 1 2.500000 42.476000 23.197934 8.781250 16860 2 0.000000 -1 2.500000 42.476000 23.197934 8.781250 16861 2 0.000000 1 2.500000 35.588000 21.872338 12.293750 -16862 2 0.000000 -1.000000 2.500000 35.588000 21.872338 12.293750 +16862 2 0.000000 -1 2.500000 35.588000 21.872338 12.293750 16863 2 0.000000 1 2.500000 37.884000 17.895549 12.293750 16864 2 0.000000 -1 2.500000 37.884000 17.895549 12.293750 16865 2 0.000000 1 2.500000 40.180000 19.221145 15.806250 @@ -16883,7 +16883,7 @@ Atoms 16867 2 0.000000 1 2.500000 42.476000 23.197934 15.806250 16868 2 0.000000 -1 2.500000 42.476000 23.197934 15.806250 16869 2 0.000000 1 2.500000 35.588000 21.872338 19.318750 -16870 2 0.000000 -1.000000 2.500000 35.588000 21.872338 19.318750 +16870 2 0.000000 -1 2.500000 35.588000 21.872338 19.318750 16871 2 0.000000 1 2.500000 37.884000 17.895549 19.318750 16872 2 0.000000 -1 2.500000 37.884000 17.895549 19.318750 16873 2 0.000000 1 2.500000 40.180000 19.221145 22.831250 @@ -16891,7 +16891,7 @@ Atoms 16875 2 0.000000 1 2.500000 42.476000 23.197934 22.831250 16876 2 0.000000 -1 2.500000 42.476000 23.197934 22.831250 16877 2 0.000000 1 2.500000 35.588000 21.872338 26.343750 -16878 2 0.000000 -1.000000 2.500000 35.588000 21.872338 26.343750 +16878 2 0.000000 -1 2.500000 35.588000 21.872338 26.343750 16879 2 0.000000 1 2.500000 37.884000 17.895549 26.343750 16880 2 0.000000 -1 2.500000 37.884000 17.895549 26.343750 16881 2 0.000000 1 2.500000 40.180000 19.221145 29.856250 @@ -16899,7 +16899,7 @@ Atoms 16883 2 0.000000 1 2.500000 42.476000 23.197934 29.856250 16884 2 0.000000 -1 2.500000 42.476000 23.197934 29.856250 16885 2 0.000000 1 2.500000 35.588000 21.872338 33.368750 -16886 2 0.000000 -1.000000 2.500000 35.588000 21.872338 33.368750 +16886 2 0.000000 -1 2.500000 35.588000 21.872338 33.368750 16887 2 0.000000 1 2.500000 37.884000 17.895549 33.368750 16888 2 0.000000 -1 2.500000 37.884000 17.895549 33.368750 16889 2 0.000000 1 2.500000 40.180000 19.221145 36.881250 @@ -16907,7 +16907,7 @@ Atoms 16891 2 0.000000 1 2.500000 42.476000 23.197934 36.881250 16892 2 0.000000 -1 2.500000 42.476000 23.197934 36.881250 16893 2 0.000000 1 2.500000 35.588000 21.872338 40.393750 -16894 2 0.000000 -1.000000 2.500000 35.588000 21.872338 40.393750 +16894 2 0.000000 -1 2.500000 35.588000 21.872338 40.393750 16895 2 0.000000 1 2.500000 37.884000 17.895549 40.393750 16896 2 0.000000 -1 2.500000 37.884000 17.895549 40.393750 16897 2 0.000000 1 2.500000 40.180000 19.221145 43.906250 @@ -16915,7 +16915,7 @@ Atoms 16899 2 0.000000 1 2.500000 42.476000 23.197934 43.906250 16900 2 0.000000 -1 2.500000 42.476000 23.197934 43.906250 16901 2 0.000000 1 2.500000 35.588000 21.872338 47.418750 -16902 2 0.000000 -1.000000 2.500000 35.588000 21.872338 47.418750 +16902 2 0.000000 -1 2.500000 35.588000 21.872338 47.418750 16903 2 0.000000 1 2.500000 37.884000 17.895549 47.418750 16904 2 0.000000 -1 2.500000 37.884000 17.895549 47.418750 16905 2 0.000000 1 2.500000 40.180000 19.221145 50.931250 @@ -16923,7 +16923,7 @@ Atoms 16907 2 0.000000 1 2.500000 42.476000 23.197934 50.931250 16908 2 0.000000 -1 2.500000 42.476000 23.197934 50.931250 16909 2 0.000000 1 2.500000 35.588000 21.872338 54.443750 -16910 2 0.000000 -1.000000 2.500000 35.588000 21.872338 54.443750 +16910 2 0.000000 -1 2.500000 35.588000 21.872338 54.443750 16911 2 0.000000 1 2.500000 37.884000 17.895549 54.443750 16912 2 0.000000 -1 2.500000 37.884000 17.895549 54.443750 16913 2 0.000000 1 2.500000 40.180000 19.221145 57.956250 @@ -16931,7 +16931,7 @@ Atoms 16915 2 0.000000 1 2.500000 42.476000 23.197934 57.956250 16916 2 0.000000 -1 2.500000 42.476000 23.197934 57.956250 16917 2 0.000000 1 2.500000 35.588000 21.872338 61.468750 -16918 2 0.000000 -1.000000 2.500000 35.588000 21.872338 61.468750 +16918 2 0.000000 -1 2.500000 35.588000 21.872338 61.468750 16919 2 0.000000 1 2.500000 37.884000 17.895549 61.468750 16920 2 0.000000 -1 2.500000 37.884000 17.895549 61.468750 16921 2 0.000000 1 2.500000 40.180000 27.174722 1.756250 @@ -16939,7 +16939,7 @@ Atoms 16923 2 0.000000 1 2.500000 42.476000 31.151511 1.756250 16924 2 0.000000 -1 2.500000 42.476000 31.151511 1.756250 16925 2 0.000000 1 2.500000 35.588000 29.825915 5.268750 -16926 2 0.000000 -1.000000 2.500000 35.588000 29.825915 5.268750 +16926 2 0.000000 -1 2.500000 35.588000 29.825915 5.268750 16927 2 0.000000 1 2.500000 37.884000 25.849126 5.268750 16928 2 0.000000 -1 2.500000 37.884000 25.849126 5.268750 16929 2 0.000000 1 2.500000 40.180000 27.174722 8.781250 @@ -16947,7 +16947,7 @@ Atoms 16931 2 0.000000 1 2.500000 42.476000 31.151511 8.781250 16932 2 0.000000 -1 2.500000 42.476000 31.151511 8.781250 16933 2 0.000000 1 2.500000 35.588000 29.825915 12.293750 -16934 2 0.000000 -1.000000 2.500000 35.588000 29.825915 12.293750 +16934 2 0.000000 -1 2.500000 35.588000 29.825915 12.293750 16935 2 0.000000 1 2.500000 37.884000 25.849126 12.293750 16936 2 0.000000 -1 2.500000 37.884000 25.849126 12.293750 16937 2 0.000000 1 2.500000 40.180000 27.174722 15.806250 @@ -16955,7 +16955,7 @@ Atoms 16939 2 0.000000 1 2.500000 42.476000 31.151511 15.806250 16940 2 0.000000 -1 2.500000 42.476000 31.151511 15.806250 16941 2 0.000000 1 2.500000 35.588000 29.825915 19.318750 -16942 2 0.000000 -1.000000 2.500000 35.588000 29.825915 19.318750 +16942 2 0.000000 -1 2.500000 35.588000 29.825915 19.318750 16943 2 0.000000 1 2.500000 37.884000 25.849126 19.318750 16944 2 0.000000 -1 2.500000 37.884000 25.849126 19.318750 16945 2 0.000000 1 2.500000 40.180000 27.174722 22.831250 @@ -16963,7 +16963,7 @@ Atoms 16947 2 0.000000 1 2.500000 42.476000 31.151511 22.831250 16948 2 0.000000 -1 2.500000 42.476000 31.151511 22.831250 16949 2 0.000000 1 2.500000 35.588000 29.825915 26.343750 -16950 2 0.000000 -1.000000 2.500000 35.588000 29.825915 26.343750 +16950 2 0.000000 -1 2.500000 35.588000 29.825915 26.343750 16951 2 0.000000 1 2.500000 37.884000 25.849126 26.343750 16952 2 0.000000 -1 2.500000 37.884000 25.849126 26.343750 16953 2 0.000000 1 2.500000 40.180000 27.174722 29.856250 @@ -16971,7 +16971,7 @@ Atoms 16955 2 0.000000 1 2.500000 42.476000 31.151511 29.856250 16956 2 0.000000 -1 2.500000 42.476000 31.151511 29.856250 16957 2 0.000000 1 2.500000 35.588000 29.825915 33.368750 -16958 2 0.000000 -1.000000 2.500000 35.588000 29.825915 33.368750 +16958 2 0.000000 -1 2.500000 35.588000 29.825915 33.368750 16959 2 0.000000 1 2.500000 37.884000 25.849126 33.368750 16960 2 0.000000 -1 2.500000 37.884000 25.849126 33.368750 16961 2 0.000000 1 2.500000 40.180000 27.174722 36.881250 @@ -16979,7 +16979,7 @@ Atoms 16963 2 0.000000 1 2.500000 42.476000 31.151511 36.881250 16964 2 0.000000 -1 2.500000 42.476000 31.151511 36.881250 16965 2 0.000000 1 2.500000 35.588000 29.825915 40.393750 -16966 2 0.000000 -1.000000 2.500000 35.588000 29.825915 40.393750 +16966 2 0.000000 -1 2.500000 35.588000 29.825915 40.393750 16967 2 0.000000 1 2.500000 37.884000 25.849126 40.393750 16968 2 0.000000 -1 2.500000 37.884000 25.849126 40.393750 16969 2 0.000000 1 2.500000 40.180000 27.174722 43.906250 @@ -16987,7 +16987,7 @@ Atoms 16971 2 0.000000 1 2.500000 42.476000 31.151511 43.906250 16972 2 0.000000 -1 2.500000 42.476000 31.151511 43.906250 16973 2 0.000000 1 2.500000 35.588000 29.825915 47.418750 -16974 2 0.000000 -1.000000 2.500000 35.588000 29.825915 47.418750 +16974 2 0.000000 -1 2.500000 35.588000 29.825915 47.418750 16975 2 0.000000 1 2.500000 37.884000 25.849126 47.418750 16976 2 0.000000 -1 2.500000 37.884000 25.849126 47.418750 16977 2 0.000000 1 2.500000 40.180000 27.174722 50.931250 @@ -16995,7 +16995,7 @@ Atoms 16979 2 0.000000 1 2.500000 42.476000 31.151511 50.931250 16980 2 0.000000 -1 2.500000 42.476000 31.151511 50.931250 16981 2 0.000000 1 2.500000 35.588000 29.825915 54.443750 -16982 2 0.000000 -1.000000 2.500000 35.588000 29.825915 54.443750 +16982 2 0.000000 -1 2.500000 35.588000 29.825915 54.443750 16983 2 0.000000 1 2.500000 37.884000 25.849126 54.443750 16984 2 0.000000 -1 2.500000 37.884000 25.849126 54.443750 16985 2 0.000000 1 2.500000 40.180000 27.174722 57.956250 @@ -17003,7 +17003,7 @@ Atoms 16987 2 0.000000 1 2.500000 42.476000 31.151511 57.956250 16988 2 0.000000 -1 2.500000 42.476000 31.151511 57.956250 16989 2 0.000000 1 2.500000 35.588000 29.825915 61.468750 -16990 2 0.000000 -1.000000 2.500000 35.588000 29.825915 61.468750 +16990 2 0.000000 -1 2.500000 35.588000 29.825915 61.468750 16991 2 0.000000 1 2.500000 37.884000 25.849126 61.468750 16992 2 0.000000 -1 2.500000 37.884000 25.849126 61.468750 16993 2 0.000000 1 2.500000 40.180000 35.128300 1.756250 @@ -17011,7 +17011,7 @@ Atoms 16995 2 0.000000 1 2.500000 42.476000 39.105088 1.756250 16996 2 0.000000 -1 2.500000 42.476000 39.105088 1.756250 16997 2 0.000000 1 2.500000 35.588000 37.779492 5.268750 -16998 2 0.000000 -1.000000 2.500000 35.588000 37.779492 5.268750 +16998 2 0.000000 -1 2.500000 35.588000 37.779492 5.268750 16999 2 0.000000 1 2.500000 37.884000 33.802704 5.268750 17000 2 0.000000 -1 2.500000 37.884000 33.802704 5.268750 17001 2 0.000000 1 2.500000 40.180000 35.128300 8.781250 @@ -17019,7 +17019,7 @@ Atoms 17003 2 0.000000 1 2.500000 42.476000 39.105088 8.781250 17004 2 0.000000 -1 2.500000 42.476000 39.105088 8.781250 17005 2 0.000000 1 2.500000 35.588000 37.779492 12.293750 -17006 2 0.000000 -1.000000 2.500000 35.588000 37.779492 12.293750 +17006 2 0.000000 -1 2.500000 35.588000 37.779492 12.293750 17007 2 0.000000 1 2.500000 37.884000 33.802704 12.293750 17008 2 0.000000 -1 2.500000 37.884000 33.802704 12.293750 17009 2 0.000000 1 2.500000 40.180000 35.128300 15.806250 @@ -17027,7 +17027,7 @@ Atoms 17011 2 0.000000 1 2.500000 42.476000 39.105088 15.806250 17012 2 0.000000 -1 2.500000 42.476000 39.105088 15.806250 17013 2 0.000000 1 2.500000 35.588000 37.779492 19.318750 -17014 2 0.000000 -1.000000 2.500000 35.588000 37.779492 19.318750 +17014 2 0.000000 -1 2.500000 35.588000 37.779492 19.318750 17015 2 0.000000 1 2.500000 37.884000 33.802704 19.318750 17016 2 0.000000 -1 2.500000 37.884000 33.802704 19.318750 17017 2 0.000000 1 2.500000 40.180000 35.128300 22.831250 @@ -17035,7 +17035,7 @@ Atoms 17019 2 0.000000 1 2.500000 42.476000 39.105088 22.831250 17020 2 0.000000 -1 2.500000 42.476000 39.105088 22.831250 17021 2 0.000000 1 2.500000 35.588000 37.779492 26.343750 -17022 2 0.000000 -1.000000 2.500000 35.588000 37.779492 26.343750 +17022 2 0.000000 -1 2.500000 35.588000 37.779492 26.343750 17023 2 0.000000 1 2.500000 37.884000 33.802704 26.343750 17024 2 0.000000 -1 2.500000 37.884000 33.802704 26.343750 17025 2 0.000000 1 2.500000 40.180000 35.128300 29.856250 @@ -17043,7 +17043,7 @@ Atoms 17027 2 0.000000 1 2.500000 42.476000 39.105088 29.856250 17028 2 0.000000 -1 2.500000 42.476000 39.105088 29.856250 17029 2 0.000000 1 2.500000 35.588000 37.779492 33.368750 -17030 2 0.000000 -1.000000 2.500000 35.588000 37.779492 33.368750 +17030 2 0.000000 -1 2.500000 35.588000 37.779492 33.368750 17031 2 0.000000 1 2.500000 37.884000 33.802704 33.368750 17032 2 0.000000 -1 2.500000 37.884000 33.802704 33.368750 17033 2 0.000000 1 2.500000 40.180000 35.128300 36.881250 @@ -17051,7 +17051,7 @@ Atoms 17035 2 0.000000 1 2.500000 42.476000 39.105088 36.881250 17036 2 0.000000 -1 2.500000 42.476000 39.105088 36.881250 17037 2 0.000000 1 2.500000 35.588000 37.779492 40.393750 -17038 2 0.000000 -1.000000 2.500000 35.588000 37.779492 40.393750 +17038 2 0.000000 -1 2.500000 35.588000 37.779492 40.393750 17039 2 0.000000 1 2.500000 37.884000 33.802704 40.393750 17040 2 0.000000 -1 2.500000 37.884000 33.802704 40.393750 17041 2 0.000000 1 2.500000 40.180000 35.128300 43.906250 @@ -17059,7 +17059,7 @@ Atoms 17043 2 0.000000 1 2.500000 42.476000 39.105088 43.906250 17044 2 0.000000 -1 2.500000 42.476000 39.105088 43.906250 17045 2 0.000000 1 2.500000 35.588000 37.779492 47.418750 -17046 2 0.000000 -1.000000 2.500000 35.588000 37.779492 47.418750 +17046 2 0.000000 -1 2.500000 35.588000 37.779492 47.418750 17047 2 0.000000 1 2.500000 37.884000 33.802704 47.418750 17048 2 0.000000 -1 2.500000 37.884000 33.802704 47.418750 17049 2 0.000000 1 2.500000 40.180000 35.128300 50.931250 @@ -17067,7 +17067,7 @@ Atoms 17051 2 0.000000 1 2.500000 42.476000 39.105088 50.931250 17052 2 0.000000 -1 2.500000 42.476000 39.105088 50.931250 17053 2 0.000000 1 2.500000 35.588000 37.779492 54.443750 -17054 2 0.000000 -1.000000 2.500000 35.588000 37.779492 54.443750 +17054 2 0.000000 -1 2.500000 35.588000 37.779492 54.443750 17055 2 0.000000 1 2.500000 37.884000 33.802704 54.443750 17056 2 0.000000 -1 2.500000 37.884000 33.802704 54.443750 17057 2 0.000000 1 2.500000 40.180000 35.128300 57.956250 @@ -17075,7 +17075,7 @@ Atoms 17059 2 0.000000 1 2.500000 42.476000 39.105088 57.956250 17060 2 0.000000 -1 2.500000 42.476000 39.105088 57.956250 17061 2 0.000000 1 2.500000 35.588000 37.779492 61.468750 -17062 2 0.000000 -1.000000 2.500000 35.588000 37.779492 61.468750 +17062 2 0.000000 -1 2.500000 35.588000 37.779492 61.468750 17063 2 0.000000 1 2.500000 37.884000 33.802704 61.468750 17064 2 0.000000 -1 2.500000 37.884000 33.802704 61.468750 17065 2 0.000000 1 2.500000 40.180000 43.081877 1.756250 @@ -17083,7 +17083,7 @@ Atoms 17067 2 0.000000 1 2.500000 42.476000 47.058666 1.756250 17068 2 0.000000 -1 2.500000 42.476000 47.058666 1.756250 17069 2 0.000000 1 2.500000 35.588000 45.733070 5.268750 -17070 2 0.000000 -1.000000 2.500000 35.588000 45.733070 5.268750 +17070 2 0.000000 -1 2.500000 35.588000 45.733070 5.268750 17071 2 0.000000 1 2.500000 37.884000 41.756281 5.268750 17072 2 0.000000 -1 2.500000 37.884000 41.756281 5.268750 17073 2 0.000000 1 2.500000 40.180000 43.081877 8.781250 @@ -17091,7 +17091,7 @@ Atoms 17075 2 0.000000 1 2.500000 42.476000 47.058666 8.781250 17076 2 0.000000 -1 2.500000 42.476000 47.058666 8.781250 17077 2 0.000000 1 2.500000 35.588000 45.733070 12.293750 -17078 2 0.000000 -1.000000 2.500000 35.588000 45.733070 12.293750 +17078 2 0.000000 -1 2.500000 35.588000 45.733070 12.293750 17079 2 0.000000 1 2.500000 37.884000 41.756281 12.293750 17080 2 0.000000 -1 2.500000 37.884000 41.756281 12.293750 17081 2 0.000000 1 2.500000 40.180000 43.081877 15.806250 @@ -17099,7 +17099,7 @@ Atoms 17083 2 0.000000 1 2.500000 42.476000 47.058666 15.806250 17084 2 0.000000 -1 2.500000 42.476000 47.058666 15.806250 17085 2 0.000000 1 2.500000 35.588000 45.733070 19.318750 -17086 2 0.000000 -1.000000 2.500000 35.588000 45.733070 19.318750 +17086 2 0.000000 -1 2.500000 35.588000 45.733070 19.318750 17087 2 0.000000 1 2.500000 37.884000 41.756281 19.318750 17088 2 0.000000 -1 2.500000 37.884000 41.756281 19.318750 17089 2 0.000000 1 2.500000 40.180000 43.081877 22.831250 @@ -17107,7 +17107,7 @@ Atoms 17091 2 0.000000 1 2.500000 42.476000 47.058666 22.831250 17092 2 0.000000 -1 2.500000 42.476000 47.058666 22.831250 17093 2 0.000000 1 2.500000 35.588000 45.733070 26.343750 -17094 2 0.000000 -1.000000 2.500000 35.588000 45.733070 26.343750 +17094 2 0.000000 -1 2.500000 35.588000 45.733070 26.343750 17095 2 0.000000 1 2.500000 37.884000 41.756281 26.343750 17096 2 0.000000 -1 2.500000 37.884000 41.756281 26.343750 17097 2 0.000000 1 2.500000 40.180000 43.081877 29.856250 @@ -17115,7 +17115,7 @@ Atoms 17099 2 0.000000 1 2.500000 42.476000 47.058666 29.856250 17100 2 0.000000 -1 2.500000 42.476000 47.058666 29.856250 17101 2 0.000000 1 2.500000 35.588000 45.733070 33.368750 -17102 2 0.000000 -1.000000 2.500000 35.588000 45.733070 33.368750 +17102 2 0.000000 -1 2.500000 35.588000 45.733070 33.368750 17103 2 0.000000 1 2.500000 37.884000 41.756281 33.368750 17104 2 0.000000 -1 2.500000 37.884000 41.756281 33.368750 17105 2 0.000000 1 2.500000 40.180000 43.081877 36.881250 @@ -17123,7 +17123,7 @@ Atoms 17107 2 0.000000 1 2.500000 42.476000 47.058666 36.881250 17108 2 0.000000 -1 2.500000 42.476000 47.058666 36.881250 17109 2 0.000000 1 2.500000 35.588000 45.733070 40.393750 -17110 2 0.000000 -1.000000 2.500000 35.588000 45.733070 40.393750 +17110 2 0.000000 -1 2.500000 35.588000 45.733070 40.393750 17111 2 0.000000 1 2.500000 37.884000 41.756281 40.393750 17112 2 0.000000 -1 2.500000 37.884000 41.756281 40.393750 17113 2 0.000000 1 2.500000 40.180000 43.081877 43.906250 @@ -17131,7 +17131,7 @@ Atoms 17115 2 0.000000 1 2.500000 42.476000 47.058666 43.906250 17116 2 0.000000 -1 2.500000 42.476000 47.058666 43.906250 17117 2 0.000000 1 2.500000 35.588000 45.733070 47.418750 -17118 2 0.000000 -1.000000 2.500000 35.588000 45.733070 47.418750 +17118 2 0.000000 -1 2.500000 35.588000 45.733070 47.418750 17119 2 0.000000 1 2.500000 37.884000 41.756281 47.418750 17120 2 0.000000 -1 2.500000 37.884000 41.756281 47.418750 17121 2 0.000000 1 2.500000 40.180000 43.081877 50.931250 @@ -17139,7 +17139,7 @@ Atoms 17123 2 0.000000 1 2.500000 42.476000 47.058666 50.931250 17124 2 0.000000 -1 2.500000 42.476000 47.058666 50.931250 17125 2 0.000000 1 2.500000 35.588000 45.733070 54.443750 -17126 2 0.000000 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0.000000 -1.000000 2.500000 35.588000 53.686647 5.268750 +17142 2 0.000000 -1 2.500000 35.588000 53.686647 5.268750 17143 2 0.000000 1 2.500000 37.884000 49.709858 5.268750 17144 2 0.000000 -1 2.500000 37.884000 49.709858 5.268750 17145 2 0.000000 1 2.500000 40.180000 51.035454 8.781250 @@ -17163,7 +17163,7 @@ Atoms 17147 2 0.000000 1 2.500000 42.476000 55.012243 8.781250 17148 2 0.000000 -1 2.500000 42.476000 55.012243 8.781250 17149 2 0.000000 1 2.500000 35.588000 53.686647 12.293750 -17150 2 0.000000 -1.000000 2.500000 35.588000 53.686647 12.293750 +17150 2 0.000000 -1 2.500000 35.588000 53.686647 12.293750 17151 2 0.000000 1 2.500000 37.884000 49.709858 12.293750 17152 2 0.000000 -1 2.500000 37.884000 49.709858 12.293750 17153 2 0.000000 1 2.500000 40.180000 51.035454 15.806250 @@ -17171,7 +17171,7 @@ Atoms 17155 2 0.000000 1 2.500000 42.476000 55.012243 15.806250 17156 2 0.000000 -1 2.500000 42.476000 55.012243 15.806250 17157 2 0.000000 1 2.500000 35.588000 53.686647 19.318750 -17158 2 0.000000 -1.000000 2.500000 35.588000 53.686647 19.318750 +17158 2 0.000000 -1 2.500000 35.588000 53.686647 19.318750 17159 2 0.000000 1 2.500000 37.884000 49.709858 19.318750 17160 2 0.000000 -1 2.500000 37.884000 49.709858 19.318750 17161 2 0.000000 1 2.500000 40.180000 51.035454 22.831250 @@ -17179,7 +17179,7 @@ Atoms 17163 2 0.000000 1 2.500000 42.476000 55.012243 22.831250 17164 2 0.000000 -1 2.500000 42.476000 55.012243 22.831250 17165 2 0.000000 1 2.500000 35.588000 53.686647 26.343750 -17166 2 0.000000 -1.000000 2.500000 35.588000 53.686647 26.343750 +17166 2 0.000000 -1 2.500000 35.588000 53.686647 26.343750 17167 2 0.000000 1 2.500000 37.884000 49.709858 26.343750 17168 2 0.000000 -1 2.500000 37.884000 49.709858 26.343750 17169 2 0.000000 1 2.500000 40.180000 51.035454 29.856250 @@ -17187,7 +17187,7 @@ Atoms 17171 2 0.000000 1 2.500000 42.476000 55.012243 29.856250 17172 2 0.000000 -1 2.500000 42.476000 55.012243 29.856250 17173 2 0.000000 1 2.500000 35.588000 53.686647 33.368750 -17174 2 0.000000 -1.000000 2.500000 35.588000 53.686647 33.368750 +17174 2 0.000000 -1 2.500000 35.588000 53.686647 33.368750 17175 2 0.000000 1 2.500000 37.884000 49.709858 33.368750 17176 2 0.000000 -1 2.500000 37.884000 49.709858 33.368750 17177 2 0.000000 1 2.500000 40.180000 51.035454 36.881250 @@ -17195,7 +17195,7 @@ Atoms 17179 2 0.000000 1 2.500000 42.476000 55.012243 36.881250 17180 2 0.000000 -1 2.500000 42.476000 55.012243 36.881250 17181 2 0.000000 1 2.500000 35.588000 53.686647 40.393750 -17182 2 0.000000 -1.000000 2.500000 35.588000 53.686647 40.393750 +17182 2 0.000000 -1 2.500000 35.588000 53.686647 40.393750 17183 2 0.000000 1 2.500000 37.884000 49.709858 40.393750 17184 2 0.000000 -1 2.500000 37.884000 49.709858 40.393750 17185 2 0.000000 1 2.500000 40.180000 51.035454 43.906250 @@ -17203,7 +17203,7 @@ Atoms 17187 2 0.000000 1 2.500000 42.476000 55.012243 43.906250 17188 2 0.000000 -1 2.500000 42.476000 55.012243 43.906250 17189 2 0.000000 1 2.500000 35.588000 53.686647 47.418750 -17190 2 0.000000 -1.000000 2.500000 35.588000 53.686647 47.418750 +17190 2 0.000000 -1 2.500000 35.588000 53.686647 47.418750 17191 2 0.000000 1 2.500000 37.884000 49.709858 47.418750 17192 2 0.000000 -1 2.500000 37.884000 49.709858 47.418750 17193 2 0.000000 1 2.500000 40.180000 51.035454 50.931250 @@ -17211,7 +17211,7 @@ Atoms 17195 2 0.000000 1 2.500000 42.476000 55.012243 50.931250 17196 2 0.000000 -1 2.500000 42.476000 55.012243 50.931250 17197 2 0.000000 1 2.500000 35.588000 53.686647 54.443750 -17198 2 0.000000 -1.000000 2.500000 35.588000 53.686647 54.443750 +17198 2 0.000000 -1 2.500000 35.588000 53.686647 54.443750 17199 2 0.000000 1 2.500000 37.884000 49.709858 54.443750 17200 2 0.000000 -1 2.500000 37.884000 49.709858 54.443750 17201 2 0.000000 1 2.500000 40.180000 51.035454 57.956250 @@ -17219,7 +17219,7 @@ Atoms 17203 2 0.000000 1 2.500000 42.476000 55.012243 57.956250 17204 2 0.000000 -1 2.500000 42.476000 55.012243 57.956250 17205 2 0.000000 1 2.500000 35.588000 53.686647 61.468750 -17206 2 0.000000 -1.000000 2.500000 35.588000 53.686647 61.468750 +17206 2 0.000000 -1 2.500000 35.588000 53.686647 61.468750 17207 2 0.000000 1 2.500000 37.884000 49.709858 61.468750 17208 2 0.000000 -1 2.500000 37.884000 49.709858 61.468750 17209 2 0.000000 1 2.500000 40.180000 58.989032 1.756250 @@ -17227,7 +17227,7 @@ Atoms 17211 2 0.000000 1 2.500000 42.476000 62.965820 1.756250 17212 2 0.000000 -1 2.500000 42.476000 62.965820 1.756250 17213 2 0.000000 1 2.500000 35.588000 61.640224 5.268750 -17214 2 0.000000 -1.000000 2.500000 35.588000 61.640224 5.268750 +17214 2 0.000000 -1 2.500000 35.588000 61.640224 5.268750 17215 2 0.000000 1 2.500000 37.884000 57.663435 5.268750 17216 2 0.000000 -1 2.500000 37.884000 57.663435 5.268750 17217 2 0.000000 1 2.500000 40.180000 58.989032 8.781250 @@ -17235,7 +17235,7 @@ Atoms 17219 2 0.000000 1 2.500000 42.476000 62.965820 8.781250 17220 2 0.000000 -1 2.500000 42.476000 62.965820 8.781250 17221 2 0.000000 1 2.500000 35.588000 61.640224 12.293750 -17222 2 0.000000 -1.000000 2.500000 35.588000 61.640224 12.293750 +17222 2 0.000000 -1 2.500000 35.588000 61.640224 12.293750 17223 2 0.000000 1 2.500000 37.884000 57.663435 12.293750 17224 2 0.000000 -1 2.500000 37.884000 57.663435 12.293750 17225 2 0.000000 1 2.500000 40.180000 58.989032 15.806250 @@ -17243,7 +17243,7 @@ Atoms 17227 2 0.000000 1 2.500000 42.476000 62.965820 15.806250 17228 2 0.000000 -1 2.500000 42.476000 62.965820 15.806250 17229 2 0.000000 1 2.500000 35.588000 61.640224 19.318750 -17230 2 0.000000 -1.000000 2.500000 35.588000 61.640224 19.318750 +17230 2 0.000000 -1 2.500000 35.588000 61.640224 19.318750 17231 2 0.000000 1 2.500000 37.884000 57.663435 19.318750 17232 2 0.000000 -1 2.500000 37.884000 57.663435 19.318750 17233 2 0.000000 1 2.500000 40.180000 58.989032 22.831250 @@ -17251,7 +17251,7 @@ Atoms 17235 2 0.000000 1 2.500000 42.476000 62.965820 22.831250 17236 2 0.000000 -1 2.500000 42.476000 62.965820 22.831250 17237 2 0.000000 1 2.500000 35.588000 61.640224 26.343750 -17238 2 0.000000 -1.000000 2.500000 35.588000 61.640224 26.343750 +17238 2 0.000000 -1 2.500000 35.588000 61.640224 26.343750 17239 2 0.000000 1 2.500000 37.884000 57.663435 26.343750 17240 2 0.000000 -1 2.500000 37.884000 57.663435 26.343750 17241 2 0.000000 1 2.500000 40.180000 58.989032 29.856250 @@ -17259,7 +17259,7 @@ Atoms 17243 2 0.000000 1 2.500000 42.476000 62.965820 29.856250 17244 2 0.000000 -1 2.500000 42.476000 62.965820 29.856250 17245 2 0.000000 1 2.500000 35.588000 61.640224 33.368750 -17246 2 0.000000 -1.000000 2.500000 35.588000 61.640224 33.368750 +17246 2 0.000000 -1 2.500000 35.588000 61.640224 33.368750 17247 2 0.000000 1 2.500000 37.884000 57.663435 33.368750 17248 2 0.000000 -1 2.500000 37.884000 57.663435 33.368750 17249 2 0.000000 1 2.500000 40.180000 58.989032 36.881250 @@ -17267,7 +17267,7 @@ Atoms 17251 2 0.000000 1 2.500000 42.476000 62.965820 36.881250 17252 2 0.000000 -1 2.500000 42.476000 62.965820 36.881250 17253 2 0.000000 1 2.500000 35.588000 61.640224 40.393750 -17254 2 0.000000 -1.000000 2.500000 35.588000 61.640224 40.393750 +17254 2 0.000000 -1 2.500000 35.588000 61.640224 40.393750 17255 2 0.000000 1 2.500000 37.884000 57.663435 40.393750 17256 2 0.000000 -1 2.500000 37.884000 57.663435 40.393750 17257 2 0.000000 1 2.500000 40.180000 58.989032 43.906250 @@ -17275,7 +17275,7 @@ Atoms 17259 2 0.000000 1 2.500000 42.476000 62.965820 43.906250 17260 2 0.000000 -1 2.500000 42.476000 62.965820 43.906250 17261 2 0.000000 1 2.500000 35.588000 61.640224 47.418750 -17262 2 0.000000 -1.000000 2.500000 35.588000 61.640224 47.418750 +17262 2 0.000000 -1 2.500000 35.588000 61.640224 47.418750 17263 2 0.000000 1 2.500000 37.884000 57.663435 47.418750 17264 2 0.000000 -1 2.500000 37.884000 57.663435 47.418750 17265 2 0.000000 1 2.500000 40.180000 58.989032 50.931250 @@ -17283,7 +17283,7 @@ Atoms 17267 2 0.000000 1 2.500000 42.476000 62.965820 50.931250 17268 2 0.000000 -1 2.500000 42.476000 62.965820 50.931250 17269 2 0.000000 1 2.500000 35.588000 61.640224 54.443750 -17270 2 0.000000 -1.000000 2.500000 35.588000 61.640224 54.443750 +17270 2 0.000000 -1 2.500000 35.588000 61.640224 54.443750 17271 2 0.000000 1 2.500000 37.884000 57.663435 54.443750 17272 2 0.000000 -1 2.500000 37.884000 57.663435 54.443750 17273 2 0.000000 1 2.500000 40.180000 58.989032 57.956250 @@ -17291,7 +17291,7 @@ Atoms 17275 2 0.000000 1 2.500000 42.476000 62.965820 57.956250 17276 2 0.000000 -1 2.500000 42.476000 62.965820 57.956250 17277 2 0.000000 1 2.500000 35.588000 61.640224 61.468750 -17278 2 0.000000 -1.000000 2.500000 35.588000 61.640224 61.468750 +17278 2 0.000000 -1 2.500000 35.588000 61.640224 61.468750 17279 2 0.000000 1 2.500000 37.884000 57.663435 61.468750 17280 2 0.000000 -1 2.500000 37.884000 57.663435 61.468750 17281 2 0.000000 1 2.500000 44.772000 3.313991 1.756250 @@ -17299,7 +17299,7 @@ Atoms 17283 2 0.000000 1 2.500000 47.068000 7.290779 1.756250 17284 2 0.000000 -1 2.500000 47.068000 7.290779 1.756250 17285 2 0.000000 1 2.500000 40.180000 5.965183 5.268750 -17286 2 0.000000 -1.000000 2.500000 40.180000 5.965183 5.268750 +17286 2 0.000000 -1 2.500000 40.180000 5.965183 5.268750 17287 2 0.000000 1 2.500000 42.476000 1.988394 5.268750 17288 2 0.000000 -1 2.500000 42.476000 1.988394 5.268750 17289 2 0.000000 1 2.500000 44.772000 3.313991 8.781250 @@ -17307,7 +17307,7 @@ Atoms 17291 2 0.000000 1 2.500000 47.068000 7.290779 8.781250 17292 2 0.000000 -1 2.500000 47.068000 7.290779 8.781250 17293 2 0.000000 1 2.500000 40.180000 5.965183 12.293750 -17294 2 0.000000 -1.000000 2.500000 40.180000 5.965183 12.293750 +17294 2 0.000000 -1 2.500000 40.180000 5.965183 12.293750 17295 2 0.000000 1 2.500000 42.476000 1.988394 12.293750 17296 2 0.000000 -1 2.500000 42.476000 1.988394 12.293750 17297 2 0.000000 1 2.500000 44.772000 3.313991 15.806250 @@ -17315,7 +17315,7 @@ Atoms 17299 2 0.000000 1 2.500000 47.068000 7.290779 15.806250 17300 2 0.000000 -1 2.500000 47.068000 7.290779 15.806250 17301 2 0.000000 1 2.500000 40.180000 5.965183 19.318750 -17302 2 0.000000 -1.000000 2.500000 40.180000 5.965183 19.318750 +17302 2 0.000000 -1 2.500000 40.180000 5.965183 19.318750 17303 2 0.000000 1 2.500000 42.476000 1.988394 19.318750 17304 2 0.000000 -1 2.500000 42.476000 1.988394 19.318750 17305 2 0.000000 1 2.500000 44.772000 3.313991 22.831250 @@ -17323,7 +17323,7 @@ Atoms 17307 2 0.000000 1 2.500000 47.068000 7.290779 22.831250 17308 2 0.000000 -1 2.500000 47.068000 7.290779 22.831250 17309 2 0.000000 1 2.500000 40.180000 5.965183 26.343750 -17310 2 0.000000 -1.000000 2.500000 40.180000 5.965183 26.343750 +17310 2 0.000000 -1 2.500000 40.180000 5.965183 26.343750 17311 2 0.000000 1 2.500000 42.476000 1.988394 26.343750 17312 2 0.000000 -1 2.500000 42.476000 1.988394 26.343750 17313 2 0.000000 1 2.500000 44.772000 3.313991 29.856250 @@ -17331,7 +17331,7 @@ Atoms 17315 2 0.000000 1 2.500000 47.068000 7.290779 29.856250 17316 2 0.000000 -1 2.500000 47.068000 7.290779 29.856250 17317 2 0.000000 1 2.500000 40.180000 5.965183 33.368750 -17318 2 0.000000 -1.000000 2.500000 40.180000 5.965183 33.368750 +17318 2 0.000000 -1 2.500000 40.180000 5.965183 33.368750 17319 2 0.000000 1 2.500000 42.476000 1.988394 33.368750 17320 2 0.000000 -1 2.500000 42.476000 1.988394 33.368750 17321 2 0.000000 1 2.500000 44.772000 3.313991 36.881250 @@ -17339,7 +17339,7 @@ Atoms 17323 2 0.000000 1 2.500000 47.068000 7.290779 36.881250 17324 2 0.000000 -1 2.500000 47.068000 7.290779 36.881250 17325 2 0.000000 1 2.500000 40.180000 5.965183 40.393750 -17326 2 0.000000 -1.000000 2.500000 40.180000 5.965183 40.393750 +17326 2 0.000000 -1 2.500000 40.180000 5.965183 40.393750 17327 2 0.000000 1 2.500000 42.476000 1.988394 40.393750 17328 2 0.000000 -1 2.500000 42.476000 1.988394 40.393750 17329 2 0.000000 1 2.500000 44.772000 3.313991 43.906250 @@ -17347,7 +17347,7 @@ Atoms 17331 2 0.000000 1 2.500000 47.068000 7.290779 43.906250 17332 2 0.000000 -1 2.500000 47.068000 7.290779 43.906250 17333 2 0.000000 1 2.500000 40.180000 5.965183 47.418750 -17334 2 0.000000 -1.000000 2.500000 40.180000 5.965183 47.418750 +17334 2 0.000000 -1 2.500000 40.180000 5.965183 47.418750 17335 2 0.000000 1 2.500000 42.476000 1.988394 47.418750 17336 2 0.000000 -1 2.500000 42.476000 1.988394 47.418750 17337 2 0.000000 1 2.500000 44.772000 3.313991 50.931250 @@ -17355,7 +17355,7 @@ Atoms 17339 2 0.000000 1 2.500000 47.068000 7.290779 50.931250 17340 2 0.000000 -1 2.500000 47.068000 7.290779 50.931250 17341 2 0.000000 1 2.500000 40.180000 5.965183 54.443750 -17342 2 0.000000 -1.000000 2.500000 40.180000 5.965183 54.443750 +17342 2 0.000000 -1 2.500000 40.180000 5.965183 54.443750 17343 2 0.000000 1 2.500000 42.476000 1.988394 54.443750 17344 2 0.000000 -1 2.500000 42.476000 1.988394 54.443750 17345 2 0.000000 1 2.500000 44.772000 3.313991 57.956250 @@ -17363,7 +17363,7 @@ Atoms 17347 2 0.000000 1 2.500000 47.068000 7.290779 57.956250 17348 2 0.000000 -1 2.500000 47.068000 7.290779 57.956250 17349 2 0.000000 1 2.500000 40.180000 5.965183 61.468750 -17350 2 0.000000 -1.000000 2.500000 40.180000 5.965183 61.468750 +17350 2 0.000000 -1 2.500000 40.180000 5.965183 61.468750 17351 2 0.000000 1 2.500000 42.476000 1.988394 61.468750 17352 2 0.000000 -1 2.500000 42.476000 1.988394 61.468750 17353 2 0.000000 1 2.500000 44.772000 11.267568 1.756250 @@ -17371,7 +17371,7 @@ Atoms 17355 2 0.000000 1 2.500000 47.068000 15.244357 1.756250 17356 2 0.000000 -1 2.500000 47.068000 15.244357 1.756250 17357 2 0.000000 1 2.500000 40.180000 13.918760 5.268750 -17358 2 0.000000 -1.000000 2.500000 40.180000 13.918760 5.268750 +17358 2 0.000000 -1 2.500000 40.180000 13.918760 5.268750 17359 2 0.000000 1 2.500000 42.476000 9.941972 5.268750 17360 2 0.000000 -1 2.500000 42.476000 9.941972 5.268750 17361 2 0.000000 1 2.500000 44.772000 11.267568 8.781250 @@ -17379,7 +17379,7 @@ Atoms 17363 2 0.000000 1 2.500000 47.068000 15.244357 8.781250 17364 2 0.000000 -1 2.500000 47.068000 15.244357 8.781250 17365 2 0.000000 1 2.500000 40.180000 13.918760 12.293750 -17366 2 0.000000 -1.000000 2.500000 40.180000 13.918760 12.293750 +17366 2 0.000000 -1 2.500000 40.180000 13.918760 12.293750 17367 2 0.000000 1 2.500000 42.476000 9.941972 12.293750 17368 2 0.000000 -1 2.500000 42.476000 9.941972 12.293750 17369 2 0.000000 1 2.500000 44.772000 11.267568 15.806250 @@ -17387,7 +17387,7 @@ Atoms 17371 2 0.000000 1 2.500000 47.068000 15.244357 15.806250 17372 2 0.000000 -1 2.500000 47.068000 15.244357 15.806250 17373 2 0.000000 1 2.500000 40.180000 13.918760 19.318750 -17374 2 0.000000 -1.000000 2.500000 40.180000 13.918760 19.318750 +17374 2 0.000000 -1 2.500000 40.180000 13.918760 19.318750 17375 2 0.000000 1 2.500000 42.476000 9.941972 19.318750 17376 2 0.000000 -1 2.500000 42.476000 9.941972 19.318750 17377 2 0.000000 1 2.500000 44.772000 11.267568 22.831250 @@ -17395,7 +17395,7 @@ Atoms 17379 2 0.000000 1 2.500000 47.068000 15.244357 22.831250 17380 2 0.000000 -1 2.500000 47.068000 15.244357 22.831250 17381 2 0.000000 1 2.500000 40.180000 13.918760 26.343750 -17382 2 0.000000 -1.000000 2.500000 40.180000 13.918760 26.343750 +17382 2 0.000000 -1 2.500000 40.180000 13.918760 26.343750 17383 2 0.000000 1 2.500000 42.476000 9.941972 26.343750 17384 2 0.000000 -1 2.500000 42.476000 9.941972 26.343750 17385 2 0.000000 1 2.500000 44.772000 11.267568 29.856250 @@ -17403,7 +17403,7 @@ Atoms 17387 2 0.000000 1 2.500000 47.068000 15.244357 29.856250 17388 2 0.000000 -1 2.500000 47.068000 15.244357 29.856250 17389 2 0.000000 1 2.500000 40.180000 13.918760 33.368750 -17390 2 0.000000 -1.000000 2.500000 40.180000 13.918760 33.368750 +17390 2 0.000000 -1 2.500000 40.180000 13.918760 33.368750 17391 2 0.000000 1 2.500000 42.476000 9.941972 33.368750 17392 2 0.000000 -1 2.500000 42.476000 9.941972 33.368750 17393 2 0.000000 1 2.500000 44.772000 11.267568 36.881250 @@ -17411,7 +17411,7 @@ Atoms 17395 2 0.000000 1 2.500000 47.068000 15.244357 36.881250 17396 2 0.000000 -1 2.500000 47.068000 15.244357 36.881250 17397 2 0.000000 1 2.500000 40.180000 13.918760 40.393750 -17398 2 0.000000 -1.000000 2.500000 40.180000 13.918760 40.393750 +17398 2 0.000000 -1 2.500000 40.180000 13.918760 40.393750 17399 2 0.000000 1 2.500000 42.476000 9.941972 40.393750 17400 2 0.000000 -1 2.500000 42.476000 9.941972 40.393750 17401 2 0.000000 1 2.500000 44.772000 11.267568 43.906250 @@ -17419,7 +17419,7 @@ Atoms 17403 2 0.000000 1 2.500000 47.068000 15.244357 43.906250 17404 2 0.000000 -1 2.500000 47.068000 15.244357 43.906250 17405 2 0.000000 1 2.500000 40.180000 13.918760 47.418750 -17406 2 0.000000 -1.000000 2.500000 40.180000 13.918760 47.418750 +17406 2 0.000000 -1 2.500000 40.180000 13.918760 47.418750 17407 2 0.000000 1 2.500000 42.476000 9.941972 47.418750 17408 2 0.000000 -1 2.500000 42.476000 9.941972 47.418750 17409 2 0.000000 1 2.500000 44.772000 11.267568 50.931250 @@ -17427,7 +17427,7 @@ Atoms 17411 2 0.000000 1 2.500000 47.068000 15.244357 50.931250 17412 2 0.000000 -1 2.500000 47.068000 15.244357 50.931250 17413 2 0.000000 1 2.500000 40.180000 13.918760 54.443750 -17414 2 0.000000 -1.000000 2.500000 40.180000 13.918760 54.443750 +17414 2 0.000000 -1 2.500000 40.180000 13.918760 54.443750 17415 2 0.000000 1 2.500000 42.476000 9.941972 54.443750 17416 2 0.000000 -1 2.500000 42.476000 9.941972 54.443750 17417 2 0.000000 1 2.500000 44.772000 11.267568 57.956250 @@ -17435,7 +17435,7 @@ Atoms 17419 2 0.000000 1 2.500000 47.068000 15.244357 57.956250 17420 2 0.000000 -1 2.500000 47.068000 15.244357 57.956250 17421 2 0.000000 1 2.500000 40.180000 13.918760 61.468750 -17422 2 0.000000 -1.000000 2.500000 40.180000 13.918760 61.468750 +17422 2 0.000000 -1 2.500000 40.180000 13.918760 61.468750 17423 2 0.000000 1 2.500000 42.476000 9.941972 61.468750 17424 2 0.000000 -1 2.500000 42.476000 9.941972 61.468750 17425 2 0.000000 1 2.500000 44.772000 19.221145 1.756250 @@ -17443,7 +17443,7 @@ Atoms 17427 2 0.000000 1 2.500000 47.068000 23.197934 1.756250 17428 2 0.000000 -1 2.500000 47.068000 23.197934 1.756250 17429 2 0.000000 1 2.500000 40.180000 21.872338 5.268750 -17430 2 0.000000 -1.000000 2.500000 40.180000 21.872338 5.268750 +17430 2 0.000000 -1 2.500000 40.180000 21.872338 5.268750 17431 2 0.000000 1 2.500000 42.476000 17.895549 5.268750 17432 2 0.000000 -1 2.500000 42.476000 17.895549 5.268750 17433 2 0.000000 1 2.500000 44.772000 19.221145 8.781250 @@ -17451,7 +17451,7 @@ Atoms 17435 2 0.000000 1 2.500000 47.068000 23.197934 8.781250 17436 2 0.000000 -1 2.500000 47.068000 23.197934 8.781250 17437 2 0.000000 1 2.500000 40.180000 21.872338 12.293750 -17438 2 0.000000 -1.000000 2.500000 40.180000 21.872338 12.293750 +17438 2 0.000000 -1 2.500000 40.180000 21.872338 12.293750 17439 2 0.000000 1 2.500000 42.476000 17.895549 12.293750 17440 2 0.000000 -1 2.500000 42.476000 17.895549 12.293750 17441 2 0.000000 1 2.500000 44.772000 19.221145 15.806250 @@ -17459,7 +17459,7 @@ Atoms 17443 2 0.000000 1 2.500000 47.068000 23.197934 15.806250 17444 2 0.000000 -1 2.500000 47.068000 23.197934 15.806250 17445 2 0.000000 1 2.500000 40.180000 21.872338 19.318750 -17446 2 0.000000 -1.000000 2.500000 40.180000 21.872338 19.318750 +17446 2 0.000000 -1 2.500000 40.180000 21.872338 19.318750 17447 2 0.000000 1 2.500000 42.476000 17.895549 19.318750 17448 2 0.000000 -1 2.500000 42.476000 17.895549 19.318750 17449 2 0.000000 1 2.500000 44.772000 19.221145 22.831250 @@ -17467,7 +17467,7 @@ Atoms 17451 2 0.000000 1 2.500000 47.068000 23.197934 22.831250 17452 2 0.000000 -1 2.500000 47.068000 23.197934 22.831250 17453 2 0.000000 1 2.500000 40.180000 21.872338 26.343750 -17454 2 0.000000 -1.000000 2.500000 40.180000 21.872338 26.343750 +17454 2 0.000000 -1 2.500000 40.180000 21.872338 26.343750 17455 2 0.000000 1 2.500000 42.476000 17.895549 26.343750 17456 2 0.000000 -1 2.500000 42.476000 17.895549 26.343750 17457 2 0.000000 1 2.500000 44.772000 19.221145 29.856250 @@ -17475,7 +17475,7 @@ Atoms 17459 2 0.000000 1 2.500000 47.068000 23.197934 29.856250 17460 2 0.000000 -1 2.500000 47.068000 23.197934 29.856250 17461 2 0.000000 1 2.500000 40.180000 21.872338 33.368750 -17462 2 0.000000 -1.000000 2.500000 40.180000 21.872338 33.368750 +17462 2 0.000000 -1 2.500000 40.180000 21.872338 33.368750 17463 2 0.000000 1 2.500000 42.476000 17.895549 33.368750 17464 2 0.000000 -1 2.500000 42.476000 17.895549 33.368750 17465 2 0.000000 1 2.500000 44.772000 19.221145 36.881250 @@ -17483,7 +17483,7 @@ Atoms 17467 2 0.000000 1 2.500000 47.068000 23.197934 36.881250 17468 2 0.000000 -1 2.500000 47.068000 23.197934 36.881250 17469 2 0.000000 1 2.500000 40.180000 21.872338 40.393750 -17470 2 0.000000 -1.000000 2.500000 40.180000 21.872338 40.393750 +17470 2 0.000000 -1 2.500000 40.180000 21.872338 40.393750 17471 2 0.000000 1 2.500000 42.476000 17.895549 40.393750 17472 2 0.000000 -1 2.500000 42.476000 17.895549 40.393750 17473 2 0.000000 1 2.500000 44.772000 19.221145 43.906250 @@ -17491,7 +17491,7 @@ Atoms 17475 2 0.000000 1 2.500000 47.068000 23.197934 43.906250 17476 2 0.000000 -1 2.500000 47.068000 23.197934 43.906250 17477 2 0.000000 1 2.500000 40.180000 21.872338 47.418750 -17478 2 0.000000 -1.000000 2.500000 40.180000 21.872338 47.418750 +17478 2 0.000000 -1 2.500000 40.180000 21.872338 47.418750 17479 2 0.000000 1 2.500000 42.476000 17.895549 47.418750 17480 2 0.000000 -1 2.500000 42.476000 17.895549 47.418750 17481 2 0.000000 1 2.500000 44.772000 19.221145 50.931250 @@ -17499,7 +17499,7 @@ Atoms 17483 2 0.000000 1 2.500000 47.068000 23.197934 50.931250 17484 2 0.000000 -1 2.500000 47.068000 23.197934 50.931250 17485 2 0.000000 1 2.500000 40.180000 21.872338 54.443750 -17486 2 0.000000 -1.000000 2.500000 40.180000 21.872338 54.443750 +17486 2 0.000000 -1 2.500000 40.180000 21.872338 54.443750 17487 2 0.000000 1 2.500000 42.476000 17.895549 54.443750 17488 2 0.000000 -1 2.500000 42.476000 17.895549 54.443750 17489 2 0.000000 1 2.500000 44.772000 19.221145 57.956250 @@ -17507,7 +17507,7 @@ Atoms 17491 2 0.000000 1 2.500000 47.068000 23.197934 57.956250 17492 2 0.000000 -1 2.500000 47.068000 23.197934 57.956250 17493 2 0.000000 1 2.500000 40.180000 21.872338 61.468750 -17494 2 0.000000 -1.000000 2.500000 40.180000 21.872338 61.468750 +17494 2 0.000000 -1 2.500000 40.180000 21.872338 61.468750 17495 2 0.000000 1 2.500000 42.476000 17.895549 61.468750 17496 2 0.000000 -1 2.500000 42.476000 17.895549 61.468750 17497 2 0.000000 1 2.500000 44.772000 27.174722 1.756250 @@ -17515,7 +17515,7 @@ Atoms 17499 2 0.000000 1 2.500000 47.068000 31.151511 1.756250 17500 2 0.000000 -1 2.500000 47.068000 31.151511 1.756250 17501 2 0.000000 1 2.500000 40.180000 29.825915 5.268750 -17502 2 0.000000 -1.000000 2.500000 40.180000 29.825915 5.268750 +17502 2 0.000000 -1 2.500000 40.180000 29.825915 5.268750 17503 2 0.000000 1 2.500000 42.476000 25.849126 5.268750 17504 2 0.000000 -1 2.500000 42.476000 25.849126 5.268750 17505 2 0.000000 1 2.500000 44.772000 27.174722 8.781250 @@ -17523,7 +17523,7 @@ Atoms 17507 2 0.000000 1 2.500000 47.068000 31.151511 8.781250 17508 2 0.000000 -1 2.500000 47.068000 31.151511 8.781250 17509 2 0.000000 1 2.500000 40.180000 29.825915 12.293750 -17510 2 0.000000 -1.000000 2.500000 40.180000 29.825915 12.293750 +17510 2 0.000000 -1 2.500000 40.180000 29.825915 12.293750 17511 2 0.000000 1 2.500000 42.476000 25.849126 12.293750 17512 2 0.000000 -1 2.500000 42.476000 25.849126 12.293750 17513 2 0.000000 1 2.500000 44.772000 27.174722 15.806250 @@ -17531,7 +17531,7 @@ Atoms 17515 2 0.000000 1 2.500000 47.068000 31.151511 15.806250 17516 2 0.000000 -1 2.500000 47.068000 31.151511 15.806250 17517 2 0.000000 1 2.500000 40.180000 29.825915 19.318750 -17518 2 0.000000 -1.000000 2.500000 40.180000 29.825915 19.318750 +17518 2 0.000000 -1 2.500000 40.180000 29.825915 19.318750 17519 2 0.000000 1 2.500000 42.476000 25.849126 19.318750 17520 2 0.000000 -1 2.500000 42.476000 25.849126 19.318750 17521 2 0.000000 1 2.500000 44.772000 27.174722 22.831250 @@ -17539,7 +17539,7 @@ Atoms 17523 2 0.000000 1 2.500000 47.068000 31.151511 22.831250 17524 2 0.000000 -1 2.500000 47.068000 31.151511 22.831250 17525 2 0.000000 1 2.500000 40.180000 29.825915 26.343750 -17526 2 0.000000 -1.000000 2.500000 40.180000 29.825915 26.343750 +17526 2 0.000000 -1 2.500000 40.180000 29.825915 26.343750 17527 2 0.000000 1 2.500000 42.476000 25.849126 26.343750 17528 2 0.000000 -1 2.500000 42.476000 25.849126 26.343750 17529 2 0.000000 1 2.500000 44.772000 27.174722 29.856250 @@ -17547,7 +17547,7 @@ Atoms 17531 2 0.000000 1 2.500000 47.068000 31.151511 29.856250 17532 2 0.000000 -1 2.500000 47.068000 31.151511 29.856250 17533 2 0.000000 1 2.500000 40.180000 29.825915 33.368750 -17534 2 0.000000 -1.000000 2.500000 40.180000 29.825915 33.368750 +17534 2 0.000000 -1 2.500000 40.180000 29.825915 33.368750 17535 2 0.000000 1 2.500000 42.476000 25.849126 33.368750 17536 2 0.000000 -1 2.500000 42.476000 25.849126 33.368750 17537 2 0.000000 1 2.500000 44.772000 27.174722 36.881250 @@ -17555,7 +17555,7 @@ Atoms 17539 2 0.000000 1 2.500000 47.068000 31.151511 36.881250 17540 2 0.000000 -1 2.500000 47.068000 31.151511 36.881250 17541 2 0.000000 1 2.500000 40.180000 29.825915 40.393750 -17542 2 0.000000 -1.000000 2.500000 40.180000 29.825915 40.393750 +17542 2 0.000000 -1 2.500000 40.180000 29.825915 40.393750 17543 2 0.000000 1 2.500000 42.476000 25.849126 40.393750 17544 2 0.000000 -1 2.500000 42.476000 25.849126 40.393750 17545 2 0.000000 1 2.500000 44.772000 27.174722 43.906250 @@ -17563,7 +17563,7 @@ Atoms 17547 2 0.000000 1 2.500000 47.068000 31.151511 43.906250 17548 2 0.000000 -1 2.500000 47.068000 31.151511 43.906250 17549 2 0.000000 1 2.500000 40.180000 29.825915 47.418750 -17550 2 0.000000 -1.000000 2.500000 40.180000 29.825915 47.418750 +17550 2 0.000000 -1 2.500000 40.180000 29.825915 47.418750 17551 2 0.000000 1 2.500000 42.476000 25.849126 47.418750 17552 2 0.000000 -1 2.500000 42.476000 25.849126 47.418750 17553 2 0.000000 1 2.500000 44.772000 27.174722 50.931250 @@ -17571,7 +17571,7 @@ Atoms 17555 2 0.000000 1 2.500000 47.068000 31.151511 50.931250 17556 2 0.000000 -1 2.500000 47.068000 31.151511 50.931250 17557 2 0.000000 1 2.500000 40.180000 29.825915 54.443750 -17558 2 0.000000 -1.000000 2.500000 40.180000 29.825915 54.443750 +17558 2 0.000000 -1 2.500000 40.180000 29.825915 54.443750 17559 2 0.000000 1 2.500000 42.476000 25.849126 54.443750 17560 2 0.000000 -1 2.500000 42.476000 25.849126 54.443750 17561 2 0.000000 1 2.500000 44.772000 27.174722 57.956250 @@ -17579,7 +17579,7 @@ Atoms 17563 2 0.000000 1 2.500000 47.068000 31.151511 57.956250 17564 2 0.000000 -1 2.500000 47.068000 31.151511 57.956250 17565 2 0.000000 1 2.500000 40.180000 29.825915 61.468750 -17566 2 0.000000 -1.000000 2.500000 40.180000 29.825915 61.468750 +17566 2 0.000000 -1 2.500000 40.180000 29.825915 61.468750 17567 2 0.000000 1 2.500000 42.476000 25.849126 61.468750 17568 2 0.000000 -1 2.500000 42.476000 25.849126 61.468750 17569 2 0.000000 1 2.500000 44.772000 35.128300 1.756250 @@ -17587,7 +17587,7 @@ Atoms 17571 2 0.000000 1 2.500000 47.068000 39.105088 1.756250 17572 2 0.000000 -1 2.500000 47.068000 39.105088 1.756250 17573 2 0.000000 1 2.500000 40.180000 37.779492 5.268750 -17574 2 0.000000 -1.000000 2.500000 40.180000 37.779492 5.268750 +17574 2 0.000000 -1 2.500000 40.180000 37.779492 5.268750 17575 2 0.000000 1 2.500000 42.476000 33.802704 5.268750 17576 2 0.000000 -1 2.500000 42.476000 33.802704 5.268750 17577 2 0.000000 1 2.500000 44.772000 35.128300 8.781250 @@ -17595,7 +17595,7 @@ Atoms 17579 2 0.000000 1 2.500000 47.068000 39.105088 8.781250 17580 2 0.000000 -1 2.500000 47.068000 39.105088 8.781250 17581 2 0.000000 1 2.500000 40.180000 37.779492 12.293750 -17582 2 0.000000 -1.000000 2.500000 40.180000 37.779492 12.293750 +17582 2 0.000000 -1 2.500000 40.180000 37.779492 12.293750 17583 2 0.000000 1 2.500000 42.476000 33.802704 12.293750 17584 2 0.000000 -1 2.500000 42.476000 33.802704 12.293750 17585 2 0.000000 1 2.500000 44.772000 35.128300 15.806250 @@ -17603,7 +17603,7 @@ Atoms 17587 2 0.000000 1 2.500000 47.068000 39.105088 15.806250 17588 2 0.000000 -1 2.500000 47.068000 39.105088 15.806250 17589 2 0.000000 1 2.500000 40.180000 37.779492 19.318750 -17590 2 0.000000 -1.000000 2.500000 40.180000 37.779492 19.318750 +17590 2 0.000000 -1 2.500000 40.180000 37.779492 19.318750 17591 2 0.000000 1 2.500000 42.476000 33.802704 19.318750 17592 2 0.000000 -1 2.500000 42.476000 33.802704 19.318750 17593 2 0.000000 1 2.500000 44.772000 35.128300 22.831250 @@ -17611,7 +17611,7 @@ Atoms 17595 2 0.000000 1 2.500000 47.068000 39.105088 22.831250 17596 2 0.000000 -1 2.500000 47.068000 39.105088 22.831250 17597 2 0.000000 1 2.500000 40.180000 37.779492 26.343750 -17598 2 0.000000 -1.000000 2.500000 40.180000 37.779492 26.343750 +17598 2 0.000000 -1 2.500000 40.180000 37.779492 26.343750 17599 2 0.000000 1 2.500000 42.476000 33.802704 26.343750 17600 2 0.000000 -1 2.500000 42.476000 33.802704 26.343750 17601 2 0.000000 1 2.500000 44.772000 35.128300 29.856250 @@ -17619,7 +17619,7 @@ Atoms 17603 2 0.000000 1 2.500000 47.068000 39.105088 29.856250 17604 2 0.000000 -1 2.500000 47.068000 39.105088 29.856250 17605 2 0.000000 1 2.500000 40.180000 37.779492 33.368750 -17606 2 0.000000 -1.000000 2.500000 40.180000 37.779492 33.368750 +17606 2 0.000000 -1 2.500000 40.180000 37.779492 33.368750 17607 2 0.000000 1 2.500000 42.476000 33.802704 33.368750 17608 2 0.000000 -1 2.500000 42.476000 33.802704 33.368750 17609 2 0.000000 1 2.500000 44.772000 35.128300 36.881250 @@ -17627,7 +17627,7 @@ Atoms 17611 2 0.000000 1 2.500000 47.068000 39.105088 36.881250 17612 2 0.000000 -1 2.500000 47.068000 39.105088 36.881250 17613 2 0.000000 1 2.500000 40.180000 37.779492 40.393750 -17614 2 0.000000 -1.000000 2.500000 40.180000 37.779492 40.393750 +17614 2 0.000000 -1 2.500000 40.180000 37.779492 40.393750 17615 2 0.000000 1 2.500000 42.476000 33.802704 40.393750 17616 2 0.000000 -1 2.500000 42.476000 33.802704 40.393750 17617 2 0.000000 1 2.500000 44.772000 35.128300 43.906250 @@ -17635,7 +17635,7 @@ Atoms 17619 2 0.000000 1 2.500000 47.068000 39.105088 43.906250 17620 2 0.000000 -1 2.500000 47.068000 39.105088 43.906250 17621 2 0.000000 1 2.500000 40.180000 37.779492 47.418750 -17622 2 0.000000 -1.000000 2.500000 40.180000 37.779492 47.418750 +17622 2 0.000000 -1 2.500000 40.180000 37.779492 47.418750 17623 2 0.000000 1 2.500000 42.476000 33.802704 47.418750 17624 2 0.000000 -1 2.500000 42.476000 33.802704 47.418750 17625 2 0.000000 1 2.500000 44.772000 35.128300 50.931250 @@ -17643,7 +17643,7 @@ Atoms 17627 2 0.000000 1 2.500000 47.068000 39.105088 50.931250 17628 2 0.000000 -1 2.500000 47.068000 39.105088 50.931250 17629 2 0.000000 1 2.500000 40.180000 37.779492 54.443750 -17630 2 0.000000 -1.000000 2.500000 40.180000 37.779492 54.443750 +17630 2 0.000000 -1 2.500000 40.180000 37.779492 54.443750 17631 2 0.000000 1 2.500000 42.476000 33.802704 54.443750 17632 2 0.000000 -1 2.500000 42.476000 33.802704 54.443750 17633 2 0.000000 1 2.500000 44.772000 35.128300 57.956250 @@ -17651,7 +17651,7 @@ Atoms 17635 2 0.000000 1 2.500000 47.068000 39.105088 57.956250 17636 2 0.000000 -1 2.500000 47.068000 39.105088 57.956250 17637 2 0.000000 1 2.500000 40.180000 37.779492 61.468750 -17638 2 0.000000 -1.000000 2.500000 40.180000 37.779492 61.468750 +17638 2 0.000000 -1 2.500000 40.180000 37.779492 61.468750 17639 2 0.000000 1 2.500000 42.476000 33.802704 61.468750 17640 2 0.000000 -1 2.500000 42.476000 33.802704 61.468750 17641 2 0.000000 1 2.500000 44.772000 43.081877 1.756250 @@ -17659,7 +17659,7 @@ Atoms 17643 2 0.000000 1 2.500000 47.068000 47.058666 1.756250 17644 2 0.000000 -1 2.500000 47.068000 47.058666 1.756250 17645 2 0.000000 1 2.500000 40.180000 45.733070 5.268750 -17646 2 0.000000 -1.000000 2.500000 40.180000 45.733070 5.268750 +17646 2 0.000000 -1 2.500000 40.180000 45.733070 5.268750 17647 2 0.000000 1 2.500000 42.476000 41.756281 5.268750 17648 2 0.000000 -1 2.500000 42.476000 41.756281 5.268750 17649 2 0.000000 1 2.500000 44.772000 43.081877 8.781250 @@ -17667,7 +17667,7 @@ Atoms 17651 2 0.000000 1 2.500000 47.068000 47.058666 8.781250 17652 2 0.000000 -1 2.500000 47.068000 47.058666 8.781250 17653 2 0.000000 1 2.500000 40.180000 45.733070 12.293750 -17654 2 0.000000 -1.000000 2.500000 40.180000 45.733070 12.293750 +17654 2 0.000000 -1 2.500000 40.180000 45.733070 12.293750 17655 2 0.000000 1 2.500000 42.476000 41.756281 12.293750 17656 2 0.000000 -1 2.500000 42.476000 41.756281 12.293750 17657 2 0.000000 1 2.500000 44.772000 43.081877 15.806250 @@ -17675,7 +17675,7 @@ Atoms 17659 2 0.000000 1 2.500000 47.068000 47.058666 15.806250 17660 2 0.000000 -1 2.500000 47.068000 47.058666 15.806250 17661 2 0.000000 1 2.500000 40.180000 45.733070 19.318750 -17662 2 0.000000 -1.000000 2.500000 40.180000 45.733070 19.318750 +17662 2 0.000000 -1 2.500000 40.180000 45.733070 19.318750 17663 2 0.000000 1 2.500000 42.476000 41.756281 19.318750 17664 2 0.000000 -1 2.500000 42.476000 41.756281 19.318750 17665 2 0.000000 1 2.500000 44.772000 43.081877 22.831250 @@ -17683,7 +17683,7 @@ Atoms 17667 2 0.000000 1 2.500000 47.068000 47.058666 22.831250 17668 2 0.000000 -1 2.500000 47.068000 47.058666 22.831250 17669 2 0.000000 1 2.500000 40.180000 45.733070 26.343750 -17670 2 0.000000 -1.000000 2.500000 40.180000 45.733070 26.343750 +17670 2 0.000000 -1 2.500000 40.180000 45.733070 26.343750 17671 2 0.000000 1 2.500000 42.476000 41.756281 26.343750 17672 2 0.000000 -1 2.500000 42.476000 41.756281 26.343750 17673 2 0.000000 1 2.500000 44.772000 43.081877 29.856250 @@ -17691,7 +17691,7 @@ Atoms 17675 2 0.000000 1 2.500000 47.068000 47.058666 29.856250 17676 2 0.000000 -1 2.500000 47.068000 47.058666 29.856250 17677 2 0.000000 1 2.500000 40.180000 45.733070 33.368750 -17678 2 0.000000 -1.000000 2.500000 40.180000 45.733070 33.368750 +17678 2 0.000000 -1 2.500000 40.180000 45.733070 33.368750 17679 2 0.000000 1 2.500000 42.476000 41.756281 33.368750 17680 2 0.000000 -1 2.500000 42.476000 41.756281 33.368750 17681 2 0.000000 1 2.500000 44.772000 43.081877 36.881250 @@ -17699,7 +17699,7 @@ Atoms 17683 2 0.000000 1 2.500000 47.068000 47.058666 36.881250 17684 2 0.000000 -1 2.500000 47.068000 47.058666 36.881250 17685 2 0.000000 1 2.500000 40.180000 45.733070 40.393750 -17686 2 0.000000 -1.000000 2.500000 40.180000 45.733070 40.393750 +17686 2 0.000000 -1 2.500000 40.180000 45.733070 40.393750 17687 2 0.000000 1 2.500000 42.476000 41.756281 40.393750 17688 2 0.000000 -1 2.500000 42.476000 41.756281 40.393750 17689 2 0.000000 1 2.500000 44.772000 43.081877 43.906250 @@ -17707,7 +17707,7 @@ Atoms 17691 2 0.000000 1 2.500000 47.068000 47.058666 43.906250 17692 2 0.000000 -1 2.500000 47.068000 47.058666 43.906250 17693 2 0.000000 1 2.500000 40.180000 45.733070 47.418750 -17694 2 0.000000 -1.000000 2.500000 40.180000 45.733070 47.418750 +17694 2 0.000000 -1 2.500000 40.180000 45.733070 47.418750 17695 2 0.000000 1 2.500000 42.476000 41.756281 47.418750 17696 2 0.000000 -1 2.500000 42.476000 41.756281 47.418750 17697 2 0.000000 1 2.500000 44.772000 43.081877 50.931250 @@ -17715,7 +17715,7 @@ Atoms 17699 2 0.000000 1 2.500000 47.068000 47.058666 50.931250 17700 2 0.000000 -1 2.500000 47.068000 47.058666 50.931250 17701 2 0.000000 1 2.500000 40.180000 45.733070 54.443750 -17702 2 0.000000 -1.000000 2.500000 40.180000 45.733070 54.443750 +17702 2 0.000000 -1 2.500000 40.180000 45.733070 54.443750 17703 2 0.000000 1 2.500000 42.476000 41.756281 54.443750 17704 2 0.000000 -1 2.500000 42.476000 41.756281 54.443750 17705 2 0.000000 1 2.500000 44.772000 43.081877 57.956250 @@ -17723,7 +17723,7 @@ Atoms 17707 2 0.000000 1 2.500000 47.068000 47.058666 57.956250 17708 2 0.000000 -1 2.500000 47.068000 47.058666 57.956250 17709 2 0.000000 1 2.500000 40.180000 45.733070 61.468750 -17710 2 0.000000 -1.000000 2.500000 40.180000 45.733070 61.468750 +17710 2 0.000000 -1 2.500000 40.180000 45.733070 61.468750 17711 2 0.000000 1 2.500000 42.476000 41.756281 61.468750 17712 2 0.000000 -1 2.500000 42.476000 41.756281 61.468750 17713 2 0.000000 1 2.500000 44.772000 51.035454 1.756250 @@ -17731,7 +17731,7 @@ Atoms 17715 2 0.000000 1 2.500000 47.068000 55.012243 1.756250 17716 2 0.000000 -1 2.500000 47.068000 55.012243 1.756250 17717 2 0.000000 1 2.500000 40.180000 53.686647 5.268750 -17718 2 0.000000 -1.000000 2.500000 40.180000 53.686647 5.268750 +17718 2 0.000000 -1 2.500000 40.180000 53.686647 5.268750 17719 2 0.000000 1 2.500000 42.476000 49.709858 5.268750 17720 2 0.000000 -1 2.500000 42.476000 49.709858 5.268750 17721 2 0.000000 1 2.500000 44.772000 51.035454 8.781250 @@ -17739,7 +17739,7 @@ Atoms 17723 2 0.000000 1 2.500000 47.068000 55.012243 8.781250 17724 2 0.000000 -1 2.500000 47.068000 55.012243 8.781250 17725 2 0.000000 1 2.500000 40.180000 53.686647 12.293750 -17726 2 0.000000 -1.000000 2.500000 40.180000 53.686647 12.293750 +17726 2 0.000000 -1 2.500000 40.180000 53.686647 12.293750 17727 2 0.000000 1 2.500000 42.476000 49.709858 12.293750 17728 2 0.000000 -1 2.500000 42.476000 49.709858 12.293750 17729 2 0.000000 1 2.500000 44.772000 51.035454 15.806250 @@ -17747,7 +17747,7 @@ Atoms 17731 2 0.000000 1 2.500000 47.068000 55.012243 15.806250 17732 2 0.000000 -1 2.500000 47.068000 55.012243 15.806250 17733 2 0.000000 1 2.500000 40.180000 53.686647 19.318750 -17734 2 0.000000 -1.000000 2.500000 40.180000 53.686647 19.318750 +17734 2 0.000000 -1 2.500000 40.180000 53.686647 19.318750 17735 2 0.000000 1 2.500000 42.476000 49.709858 19.318750 17736 2 0.000000 -1 2.500000 42.476000 49.709858 19.318750 17737 2 0.000000 1 2.500000 44.772000 51.035454 22.831250 @@ -17755,7 +17755,7 @@ Atoms 17739 2 0.000000 1 2.500000 47.068000 55.012243 22.831250 17740 2 0.000000 -1 2.500000 47.068000 55.012243 22.831250 17741 2 0.000000 1 2.500000 40.180000 53.686647 26.343750 -17742 2 0.000000 -1.000000 2.500000 40.180000 53.686647 26.343750 +17742 2 0.000000 -1 2.500000 40.180000 53.686647 26.343750 17743 2 0.000000 1 2.500000 42.476000 49.709858 26.343750 17744 2 0.000000 -1 2.500000 42.476000 49.709858 26.343750 17745 2 0.000000 1 2.500000 44.772000 51.035454 29.856250 @@ -17763,7 +17763,7 @@ Atoms 17747 2 0.000000 1 2.500000 47.068000 55.012243 29.856250 17748 2 0.000000 -1 2.500000 47.068000 55.012243 29.856250 17749 2 0.000000 1 2.500000 40.180000 53.686647 33.368750 -17750 2 0.000000 -1.000000 2.500000 40.180000 53.686647 33.368750 +17750 2 0.000000 -1 2.500000 40.180000 53.686647 33.368750 17751 2 0.000000 1 2.500000 42.476000 49.709858 33.368750 17752 2 0.000000 -1 2.500000 42.476000 49.709858 33.368750 17753 2 0.000000 1 2.500000 44.772000 51.035454 36.881250 @@ -17771,7 +17771,7 @@ Atoms 17755 2 0.000000 1 2.500000 47.068000 55.012243 36.881250 17756 2 0.000000 -1 2.500000 47.068000 55.012243 36.881250 17757 2 0.000000 1 2.500000 40.180000 53.686647 40.393750 -17758 2 0.000000 -1.000000 2.500000 40.180000 53.686647 40.393750 +17758 2 0.000000 -1 2.500000 40.180000 53.686647 40.393750 17759 2 0.000000 1 2.500000 42.476000 49.709858 40.393750 17760 2 0.000000 -1 2.500000 42.476000 49.709858 40.393750 17761 2 0.000000 1 2.500000 44.772000 51.035454 43.906250 @@ -17779,7 +17779,7 @@ Atoms 17763 2 0.000000 1 2.500000 47.068000 55.012243 43.906250 17764 2 0.000000 -1 2.500000 47.068000 55.012243 43.906250 17765 2 0.000000 1 2.500000 40.180000 53.686647 47.418750 -17766 2 0.000000 -1.000000 2.500000 40.180000 53.686647 47.418750 +17766 2 0.000000 -1 2.500000 40.180000 53.686647 47.418750 17767 2 0.000000 1 2.500000 42.476000 49.709858 47.418750 17768 2 0.000000 -1 2.500000 42.476000 49.709858 47.418750 17769 2 0.000000 1 2.500000 44.772000 51.035454 50.931250 @@ -17787,7 +17787,7 @@ Atoms 17771 2 0.000000 1 2.500000 47.068000 55.012243 50.931250 17772 2 0.000000 -1 2.500000 47.068000 55.012243 50.931250 17773 2 0.000000 1 2.500000 40.180000 53.686647 54.443750 -17774 2 0.000000 -1.000000 2.500000 40.180000 53.686647 54.443750 +17774 2 0.000000 -1 2.500000 40.180000 53.686647 54.443750 17775 2 0.000000 1 2.500000 42.476000 49.709858 54.443750 17776 2 0.000000 -1 2.500000 42.476000 49.709858 54.443750 17777 2 0.000000 1 2.500000 44.772000 51.035454 57.956250 @@ -17795,7 +17795,7 @@ Atoms 17779 2 0.000000 1 2.500000 47.068000 55.012243 57.956250 17780 2 0.000000 -1 2.500000 47.068000 55.012243 57.956250 17781 2 0.000000 1 2.500000 40.180000 53.686647 61.468750 -17782 2 0.000000 -1.000000 2.500000 40.180000 53.686647 61.468750 +17782 2 0.000000 -1 2.500000 40.180000 53.686647 61.468750 17783 2 0.000000 1 2.500000 42.476000 49.709858 61.468750 17784 2 0.000000 -1 2.500000 42.476000 49.709858 61.468750 17785 2 0.000000 1 2.500000 44.772000 58.989032 1.756250 @@ -17803,7 +17803,7 @@ Atoms 17787 2 0.000000 1 2.500000 47.068000 62.965820 1.756250 17788 2 0.000000 -1 2.500000 47.068000 62.965820 1.756250 17789 2 0.000000 1 2.500000 40.180000 61.640224 5.268750 -17790 2 0.000000 -1.000000 2.500000 40.180000 61.640224 5.268750 +17790 2 0.000000 -1 2.500000 40.180000 61.640224 5.268750 17791 2 0.000000 1 2.500000 42.476000 57.663435 5.268750 17792 2 0.000000 -1 2.500000 42.476000 57.663435 5.268750 17793 2 0.000000 1 2.500000 44.772000 58.989032 8.781250 @@ -17811,7 +17811,7 @@ Atoms 17795 2 0.000000 1 2.500000 47.068000 62.965820 8.781250 17796 2 0.000000 -1 2.500000 47.068000 62.965820 8.781250 17797 2 0.000000 1 2.500000 40.180000 61.640224 12.293750 -17798 2 0.000000 -1.000000 2.500000 40.180000 61.640224 12.293750 +17798 2 0.000000 -1 2.500000 40.180000 61.640224 12.293750 17799 2 0.000000 1 2.500000 42.476000 57.663435 12.293750 17800 2 0.000000 -1 2.500000 42.476000 57.663435 12.293750 17801 2 0.000000 1 2.500000 44.772000 58.989032 15.806250 @@ -17819,7 +17819,7 @@ Atoms 17803 2 0.000000 1 2.500000 47.068000 62.965820 15.806250 17804 2 0.000000 -1 2.500000 47.068000 62.965820 15.806250 17805 2 0.000000 1 2.500000 40.180000 61.640224 19.318750 -17806 2 0.000000 -1.000000 2.500000 40.180000 61.640224 19.318750 +17806 2 0.000000 -1 2.500000 40.180000 61.640224 19.318750 17807 2 0.000000 1 2.500000 42.476000 57.663435 19.318750 17808 2 0.000000 -1 2.500000 42.476000 57.663435 19.318750 17809 2 0.000000 1 2.500000 44.772000 58.989032 22.831250 @@ -17827,7 +17827,7 @@ Atoms 17811 2 0.000000 1 2.500000 47.068000 62.965820 22.831250 17812 2 0.000000 -1 2.500000 47.068000 62.965820 22.831250 17813 2 0.000000 1 2.500000 40.180000 61.640224 26.343750 -17814 2 0.000000 -1.000000 2.500000 40.180000 61.640224 26.343750 +17814 2 0.000000 -1 2.500000 40.180000 61.640224 26.343750 17815 2 0.000000 1 2.500000 42.476000 57.663435 26.343750 17816 2 0.000000 -1 2.500000 42.476000 57.663435 26.343750 17817 2 0.000000 1 2.500000 44.772000 58.989032 29.856250 @@ -17835,7 +17835,7 @@ Atoms 17819 2 0.000000 1 2.500000 47.068000 62.965820 29.856250 17820 2 0.000000 -1 2.500000 47.068000 62.965820 29.856250 17821 2 0.000000 1 2.500000 40.180000 61.640224 33.368750 -17822 2 0.000000 -1.000000 2.500000 40.180000 61.640224 33.368750 +17822 2 0.000000 -1 2.500000 40.180000 61.640224 33.368750 17823 2 0.000000 1 2.500000 42.476000 57.663435 33.368750 17824 2 0.000000 -1 2.500000 42.476000 57.663435 33.368750 17825 2 0.000000 1 2.500000 44.772000 58.989032 36.881250 @@ -17843,7 +17843,7 @@ Atoms 17827 2 0.000000 1 2.500000 47.068000 62.965820 36.881250 17828 2 0.000000 -1 2.500000 47.068000 62.965820 36.881250 17829 2 0.000000 1 2.500000 40.180000 61.640224 40.393750 -17830 2 0.000000 -1.000000 2.500000 40.180000 61.640224 40.393750 +17830 2 0.000000 -1 2.500000 40.180000 61.640224 40.393750 17831 2 0.000000 1 2.500000 42.476000 57.663435 40.393750 17832 2 0.000000 -1 2.500000 42.476000 57.663435 40.393750 17833 2 0.000000 1 2.500000 44.772000 58.989032 43.906250 @@ -17851,7 +17851,7 @@ Atoms 17835 2 0.000000 1 2.500000 47.068000 62.965820 43.906250 17836 2 0.000000 -1 2.500000 47.068000 62.965820 43.906250 17837 2 0.000000 1 2.500000 40.180000 61.640224 47.418750 -17838 2 0.000000 -1.000000 2.500000 40.180000 61.640224 47.418750 +17838 2 0.000000 -1 2.500000 40.180000 61.640224 47.418750 17839 2 0.000000 1 2.500000 42.476000 57.663435 47.418750 17840 2 0.000000 -1 2.500000 42.476000 57.663435 47.418750 17841 2 0.000000 1 2.500000 44.772000 58.989032 50.931250 @@ -17859,7 +17859,7 @@ Atoms 17843 2 0.000000 1 2.500000 47.068000 62.965820 50.931250 17844 2 0.000000 -1 2.500000 47.068000 62.965820 50.931250 17845 2 0.000000 1 2.500000 40.180000 61.640224 54.443750 -17846 2 0.000000 -1.000000 2.500000 40.180000 61.640224 54.443750 +17846 2 0.000000 -1 2.500000 40.180000 61.640224 54.443750 17847 2 0.000000 1 2.500000 42.476000 57.663435 54.443750 17848 2 0.000000 -1 2.500000 42.476000 57.663435 54.443750 17849 2 0.000000 1 2.500000 44.772000 58.989032 57.956250 @@ -17867,7 +17867,7 @@ Atoms 17851 2 0.000000 1 2.500000 47.068000 62.965820 57.956250 17852 2 0.000000 -1 2.500000 47.068000 62.965820 57.956250 17853 2 0.000000 1 2.500000 40.180000 61.640224 61.468750 -17854 2 0.000000 -1.000000 2.500000 40.180000 61.640224 61.468750 +17854 2 0.000000 -1 2.500000 40.180000 61.640224 61.468750 17855 2 0.000000 1 2.500000 42.476000 57.663435 61.468750 17856 2 0.000000 -1 2.500000 42.476000 57.663435 61.468750 17857 2 0.000000 1 2.500000 49.364000 3.313991 1.756250 @@ -17875,7 +17875,7 @@ Atoms 17859 2 0.000000 1 2.500000 51.660000 7.290779 1.756250 17860 2 0.000000 -1 2.500000 51.660000 7.290779 1.756250 17861 2 0.000000 1 2.500000 44.772000 5.965183 5.268750 -17862 2 0.000000 -1.000000 2.500000 44.772000 5.965183 5.268750 +17862 2 0.000000 -1 2.500000 44.772000 5.965183 5.268750 17863 2 0.000000 1 2.500000 47.068000 1.988394 5.268750 17864 2 0.000000 -1 2.500000 47.068000 1.988394 5.268750 17865 2 0.000000 1 2.500000 49.364000 3.313991 8.781250 @@ -17883,7 +17883,7 @@ Atoms 17867 2 0.000000 1 2.500000 51.660000 7.290779 8.781250 17868 2 0.000000 -1 2.500000 51.660000 7.290779 8.781250 17869 2 0.000000 1 2.500000 44.772000 5.965183 12.293750 -17870 2 0.000000 -1.000000 2.500000 44.772000 5.965183 12.293750 +17870 2 0.000000 -1 2.500000 44.772000 5.965183 12.293750 17871 2 0.000000 1 2.500000 47.068000 1.988394 12.293750 17872 2 0.000000 -1 2.500000 47.068000 1.988394 12.293750 17873 2 0.000000 1 2.500000 49.364000 3.313991 15.806250 @@ -17891,7 +17891,7 @@ Atoms 17875 2 0.000000 1 2.500000 51.660000 7.290779 15.806250 17876 2 0.000000 -1 2.500000 51.660000 7.290779 15.806250 17877 2 0.000000 1 2.500000 44.772000 5.965183 19.318750 -17878 2 0.000000 -1.000000 2.500000 44.772000 5.965183 19.318750 +17878 2 0.000000 -1 2.500000 44.772000 5.965183 19.318750 17879 2 0.000000 1 2.500000 47.068000 1.988394 19.318750 17880 2 0.000000 -1 2.500000 47.068000 1.988394 19.318750 17881 2 0.000000 1 2.500000 49.364000 3.313991 22.831250 @@ -17899,7 +17899,7 @@ Atoms 17883 2 0.000000 1 2.500000 51.660000 7.290779 22.831250 17884 2 0.000000 -1 2.500000 51.660000 7.290779 22.831250 17885 2 0.000000 1 2.500000 44.772000 5.965183 26.343750 -17886 2 0.000000 -1.000000 2.500000 44.772000 5.965183 26.343750 +17886 2 0.000000 -1 2.500000 44.772000 5.965183 26.343750 17887 2 0.000000 1 2.500000 47.068000 1.988394 26.343750 17888 2 0.000000 -1 2.500000 47.068000 1.988394 26.343750 17889 2 0.000000 1 2.500000 49.364000 3.313991 29.856250 @@ -17907,7 +17907,7 @@ Atoms 17891 2 0.000000 1 2.500000 51.660000 7.290779 29.856250 17892 2 0.000000 -1 2.500000 51.660000 7.290779 29.856250 17893 2 0.000000 1 2.500000 44.772000 5.965183 33.368750 -17894 2 0.000000 -1.000000 2.500000 44.772000 5.965183 33.368750 +17894 2 0.000000 -1 2.500000 44.772000 5.965183 33.368750 17895 2 0.000000 1 2.500000 47.068000 1.988394 33.368750 17896 2 0.000000 -1 2.500000 47.068000 1.988394 33.368750 17897 2 0.000000 1 2.500000 49.364000 3.313991 36.881250 @@ -17915,7 +17915,7 @@ Atoms 17899 2 0.000000 1 2.500000 51.660000 7.290779 36.881250 17900 2 0.000000 -1 2.500000 51.660000 7.290779 36.881250 17901 2 0.000000 1 2.500000 44.772000 5.965183 40.393750 -17902 2 0.000000 -1.000000 2.500000 44.772000 5.965183 40.393750 +17902 2 0.000000 -1 2.500000 44.772000 5.965183 40.393750 17903 2 0.000000 1 2.500000 47.068000 1.988394 40.393750 17904 2 0.000000 -1 2.500000 47.068000 1.988394 40.393750 17905 2 0.000000 1 2.500000 49.364000 3.313991 43.906250 @@ -17923,7 +17923,7 @@ Atoms 17907 2 0.000000 1 2.500000 51.660000 7.290779 43.906250 17908 2 0.000000 -1 2.500000 51.660000 7.290779 43.906250 17909 2 0.000000 1 2.500000 44.772000 5.965183 47.418750 -17910 2 0.000000 -1.000000 2.500000 44.772000 5.965183 47.418750 +17910 2 0.000000 -1 2.500000 44.772000 5.965183 47.418750 17911 2 0.000000 1 2.500000 47.068000 1.988394 47.418750 17912 2 0.000000 -1 2.500000 47.068000 1.988394 47.418750 17913 2 0.000000 1 2.500000 49.364000 3.313991 50.931250 @@ -17931,7 +17931,7 @@ Atoms 17915 2 0.000000 1 2.500000 51.660000 7.290779 50.931250 17916 2 0.000000 -1 2.500000 51.660000 7.290779 50.931250 17917 2 0.000000 1 2.500000 44.772000 5.965183 54.443750 -17918 2 0.000000 -1.000000 2.500000 44.772000 5.965183 54.443750 +17918 2 0.000000 -1 2.500000 44.772000 5.965183 54.443750 17919 2 0.000000 1 2.500000 47.068000 1.988394 54.443750 17920 2 0.000000 -1 2.500000 47.068000 1.988394 54.443750 17921 2 0.000000 1 2.500000 49.364000 3.313991 57.956250 @@ -17939,7 +17939,7 @@ Atoms 17923 2 0.000000 1 2.500000 51.660000 7.290779 57.956250 17924 2 0.000000 -1 2.500000 51.660000 7.290779 57.956250 17925 2 0.000000 1 2.500000 44.772000 5.965183 61.468750 -17926 2 0.000000 -1.000000 2.500000 44.772000 5.965183 61.468750 +17926 2 0.000000 -1 2.500000 44.772000 5.965183 61.468750 17927 2 0.000000 1 2.500000 47.068000 1.988394 61.468750 17928 2 0.000000 -1 2.500000 47.068000 1.988394 61.468750 17929 2 0.000000 1 2.500000 49.364000 11.267568 1.756250 @@ -17947,7 +17947,7 @@ Atoms 17931 2 0.000000 1 2.500000 51.660000 15.244357 1.756250 17932 2 0.000000 -1 2.500000 51.660000 15.244357 1.756250 17933 2 0.000000 1 2.500000 44.772000 13.918760 5.268750 -17934 2 0.000000 -1.000000 2.500000 44.772000 13.918760 5.268750 +17934 2 0.000000 -1 2.500000 44.772000 13.918760 5.268750 17935 2 0.000000 1 2.500000 47.068000 9.941972 5.268750 17936 2 0.000000 -1 2.500000 47.068000 9.941972 5.268750 17937 2 0.000000 1 2.500000 49.364000 11.267568 8.781250 @@ -17955,7 +17955,7 @@ Atoms 17939 2 0.000000 1 2.500000 51.660000 15.244357 8.781250 17940 2 0.000000 -1 2.500000 51.660000 15.244357 8.781250 17941 2 0.000000 1 2.500000 44.772000 13.918760 12.293750 -17942 2 0.000000 -1.000000 2.500000 44.772000 13.918760 12.293750 +17942 2 0.000000 -1 2.500000 44.772000 13.918760 12.293750 17943 2 0.000000 1 2.500000 47.068000 9.941972 12.293750 17944 2 0.000000 -1 2.500000 47.068000 9.941972 12.293750 17945 2 0.000000 1 2.500000 49.364000 11.267568 15.806250 @@ -17963,7 +17963,7 @@ Atoms 17947 2 0.000000 1 2.500000 51.660000 15.244357 15.806250 17948 2 0.000000 -1 2.500000 51.660000 15.244357 15.806250 17949 2 0.000000 1 2.500000 44.772000 13.918760 19.318750 -17950 2 0.000000 -1.000000 2.500000 44.772000 13.918760 19.318750 +17950 2 0.000000 -1 2.500000 44.772000 13.918760 19.318750 17951 2 0.000000 1 2.500000 47.068000 9.941972 19.318750 17952 2 0.000000 -1 2.500000 47.068000 9.941972 19.318750 17953 2 0.000000 1 2.500000 49.364000 11.267568 22.831250 @@ -17971,7 +17971,7 @@ Atoms 17955 2 0.000000 1 2.500000 51.660000 15.244357 22.831250 17956 2 0.000000 -1 2.500000 51.660000 15.244357 22.831250 17957 2 0.000000 1 2.500000 44.772000 13.918760 26.343750 -17958 2 0.000000 -1.000000 2.500000 44.772000 13.918760 26.343750 +17958 2 0.000000 -1 2.500000 44.772000 13.918760 26.343750 17959 2 0.000000 1 2.500000 47.068000 9.941972 26.343750 17960 2 0.000000 -1 2.500000 47.068000 9.941972 26.343750 17961 2 0.000000 1 2.500000 49.364000 11.267568 29.856250 @@ -17979,7 +17979,7 @@ Atoms 17963 2 0.000000 1 2.500000 51.660000 15.244357 29.856250 17964 2 0.000000 -1 2.500000 51.660000 15.244357 29.856250 17965 2 0.000000 1 2.500000 44.772000 13.918760 33.368750 -17966 2 0.000000 -1.000000 2.500000 44.772000 13.918760 33.368750 +17966 2 0.000000 -1 2.500000 44.772000 13.918760 33.368750 17967 2 0.000000 1 2.500000 47.068000 9.941972 33.368750 17968 2 0.000000 -1 2.500000 47.068000 9.941972 33.368750 17969 2 0.000000 1 2.500000 49.364000 11.267568 36.881250 @@ -17987,7 +17987,7 @@ Atoms 17971 2 0.000000 1 2.500000 51.660000 15.244357 36.881250 17972 2 0.000000 -1 2.500000 51.660000 15.244357 36.881250 17973 2 0.000000 1 2.500000 44.772000 13.918760 40.393750 -17974 2 0.000000 -1.000000 2.500000 44.772000 13.918760 40.393750 +17974 2 0.000000 -1 2.500000 44.772000 13.918760 40.393750 17975 2 0.000000 1 2.500000 47.068000 9.941972 40.393750 17976 2 0.000000 -1 2.500000 47.068000 9.941972 40.393750 17977 2 0.000000 1 2.500000 49.364000 11.267568 43.906250 @@ -17995,7 +17995,7 @@ Atoms 17979 2 0.000000 1 2.500000 51.660000 15.244357 43.906250 17980 2 0.000000 -1 2.500000 51.660000 15.244357 43.906250 17981 2 0.000000 1 2.500000 44.772000 13.918760 47.418750 -17982 2 0.000000 -1.000000 2.500000 44.772000 13.918760 47.418750 +17982 2 0.000000 -1 2.500000 44.772000 13.918760 47.418750 17983 2 0.000000 1 2.500000 47.068000 9.941972 47.418750 17984 2 0.000000 -1 2.500000 47.068000 9.941972 47.418750 17985 2 0.000000 1 2.500000 49.364000 11.267568 50.931250 @@ -18003,7 +18003,7 @@ Atoms 17987 2 0.000000 1 2.500000 51.660000 15.244357 50.931250 17988 2 0.000000 -1 2.500000 51.660000 15.244357 50.931250 17989 2 0.000000 1 2.500000 44.772000 13.918760 54.443750 -17990 2 0.000000 -1.000000 2.500000 44.772000 13.918760 54.443750 +17990 2 0.000000 -1 2.500000 44.772000 13.918760 54.443750 17991 2 0.000000 1 2.500000 47.068000 9.941972 54.443750 17992 2 0.000000 -1 2.500000 47.068000 9.941972 54.443750 17993 2 0.000000 1 2.500000 49.364000 11.267568 57.956250 @@ -18011,7 +18011,7 @@ Atoms 17995 2 0.000000 1 2.500000 51.660000 15.244357 57.956250 17996 2 0.000000 -1 2.500000 51.660000 15.244357 57.956250 17997 2 0.000000 1 2.500000 44.772000 13.918760 61.468750 -17998 2 0.000000 -1.000000 2.500000 44.772000 13.918760 61.468750 +17998 2 0.000000 -1 2.500000 44.772000 13.918760 61.468750 17999 2 0.000000 1 2.500000 47.068000 9.941972 61.468750 18000 2 0.000000 -1 2.500000 47.068000 9.941972 61.468750 18001 2 0.000000 1 2.500000 49.364000 19.221145 1.756250 @@ -18019,7 +18019,7 @@ Atoms 18003 2 0.000000 1 2.500000 51.660000 23.197934 1.756250 18004 2 0.000000 -1 2.500000 51.660000 23.197934 1.756250 18005 2 0.000000 1 2.500000 44.772000 21.872338 5.268750 -18006 2 0.000000 -1.000000 2.500000 44.772000 21.872338 5.268750 +18006 2 0.000000 -1 2.500000 44.772000 21.872338 5.268750 18007 2 0.000000 1 2.500000 47.068000 17.895549 5.268750 18008 2 0.000000 -1 2.500000 47.068000 17.895549 5.268750 18009 2 0.000000 1 2.500000 49.364000 19.221145 8.781250 @@ -18027,7 +18027,7 @@ Atoms 18011 2 0.000000 1 2.500000 51.660000 23.197934 8.781250 18012 2 0.000000 -1 2.500000 51.660000 23.197934 8.781250 18013 2 0.000000 1 2.500000 44.772000 21.872338 12.293750 -18014 2 0.000000 -1.000000 2.500000 44.772000 21.872338 12.293750 +18014 2 0.000000 -1 2.500000 44.772000 21.872338 12.293750 18015 2 0.000000 1 2.500000 47.068000 17.895549 12.293750 18016 2 0.000000 -1 2.500000 47.068000 17.895549 12.293750 18017 2 0.000000 1 2.500000 49.364000 19.221145 15.806250 @@ -18035,7 +18035,7 @@ Atoms 18019 2 0.000000 1 2.500000 51.660000 23.197934 15.806250 18020 2 0.000000 -1 2.500000 51.660000 23.197934 15.806250 18021 2 0.000000 1 2.500000 44.772000 21.872338 19.318750 -18022 2 0.000000 -1.000000 2.500000 44.772000 21.872338 19.318750 +18022 2 0.000000 -1 2.500000 44.772000 21.872338 19.318750 18023 2 0.000000 1 2.500000 47.068000 17.895549 19.318750 18024 2 0.000000 -1 2.500000 47.068000 17.895549 19.318750 18025 2 0.000000 1 2.500000 49.364000 19.221145 22.831250 @@ -18043,7 +18043,7 @@ Atoms 18027 2 0.000000 1 2.500000 51.660000 23.197934 22.831250 18028 2 0.000000 -1 2.500000 51.660000 23.197934 22.831250 18029 2 0.000000 1 2.500000 44.772000 21.872338 26.343750 -18030 2 0.000000 -1.000000 2.500000 44.772000 21.872338 26.343750 +18030 2 0.000000 -1 2.500000 44.772000 21.872338 26.343750 18031 2 0.000000 1 2.500000 47.068000 17.895549 26.343750 18032 2 0.000000 -1 2.500000 47.068000 17.895549 26.343750 18033 2 0.000000 1 2.500000 49.364000 19.221145 29.856250 @@ -18051,7 +18051,7 @@ Atoms 18035 2 0.000000 1 2.500000 51.660000 23.197934 29.856250 18036 2 0.000000 -1 2.500000 51.660000 23.197934 29.856250 18037 2 0.000000 1 2.500000 44.772000 21.872338 33.368750 -18038 2 0.000000 -1.000000 2.500000 44.772000 21.872338 33.368750 +18038 2 0.000000 -1 2.500000 44.772000 21.872338 33.368750 18039 2 0.000000 1 2.500000 47.068000 17.895549 33.368750 18040 2 0.000000 -1 2.500000 47.068000 17.895549 33.368750 18041 2 0.000000 1 2.500000 49.364000 19.221145 36.881250 @@ -18059,7 +18059,7 @@ Atoms 18043 2 0.000000 1 2.500000 51.660000 23.197934 36.881250 18044 2 0.000000 -1 2.500000 51.660000 23.197934 36.881250 18045 2 0.000000 1 2.500000 44.772000 21.872338 40.393750 -18046 2 0.000000 -1.000000 2.500000 44.772000 21.872338 40.393750 +18046 2 0.000000 -1 2.500000 44.772000 21.872338 40.393750 18047 2 0.000000 1 2.500000 47.068000 17.895549 40.393750 18048 2 0.000000 -1 2.500000 47.068000 17.895549 40.393750 18049 2 0.000000 1 2.500000 49.364000 19.221145 43.906250 @@ -18067,7 +18067,7 @@ Atoms 18051 2 0.000000 1 2.500000 51.660000 23.197934 43.906250 18052 2 0.000000 -1 2.500000 51.660000 23.197934 43.906250 18053 2 0.000000 1 2.500000 44.772000 21.872338 47.418750 -18054 2 0.000000 -1.000000 2.500000 44.772000 21.872338 47.418750 +18054 2 0.000000 -1 2.500000 44.772000 21.872338 47.418750 18055 2 0.000000 1 2.500000 47.068000 17.895549 47.418750 18056 2 0.000000 -1 2.500000 47.068000 17.895549 47.418750 18057 2 0.000000 1 2.500000 49.364000 19.221145 50.931250 @@ -18075,7 +18075,7 @@ Atoms 18059 2 0.000000 1 2.500000 51.660000 23.197934 50.931250 18060 2 0.000000 -1 2.500000 51.660000 23.197934 50.931250 18061 2 0.000000 1 2.500000 44.772000 21.872338 54.443750 -18062 2 0.000000 -1.000000 2.500000 44.772000 21.872338 54.443750 +18062 2 0.000000 -1 2.500000 44.772000 21.872338 54.443750 18063 2 0.000000 1 2.500000 47.068000 17.895549 54.443750 18064 2 0.000000 -1 2.500000 47.068000 17.895549 54.443750 18065 2 0.000000 1 2.500000 49.364000 19.221145 57.956250 @@ -18083,7 +18083,7 @@ Atoms 18067 2 0.000000 1 2.500000 51.660000 23.197934 57.956250 18068 2 0.000000 -1 2.500000 51.660000 23.197934 57.956250 18069 2 0.000000 1 2.500000 44.772000 21.872338 61.468750 -18070 2 0.000000 -1.000000 2.500000 44.772000 21.872338 61.468750 +18070 2 0.000000 -1 2.500000 44.772000 21.872338 61.468750 18071 2 0.000000 1 2.500000 47.068000 17.895549 61.468750 18072 2 0.000000 -1 2.500000 47.068000 17.895549 61.468750 18073 2 0.000000 1 2.500000 49.364000 27.174722 1.756250 @@ -18091,7 +18091,7 @@ Atoms 18075 2 0.000000 1 2.500000 51.660000 31.151511 1.756250 18076 2 0.000000 -1 2.500000 51.660000 31.151511 1.756250 18077 2 0.000000 1 2.500000 44.772000 29.825915 5.268750 -18078 2 0.000000 -1.000000 2.500000 44.772000 29.825915 5.268750 +18078 2 0.000000 -1 2.500000 44.772000 29.825915 5.268750 18079 2 0.000000 1 2.500000 47.068000 25.849126 5.268750 18080 2 0.000000 -1 2.500000 47.068000 25.849126 5.268750 18081 2 0.000000 1 2.500000 49.364000 27.174722 8.781250 @@ -18099,7 +18099,7 @@ Atoms 18083 2 0.000000 1 2.500000 51.660000 31.151511 8.781250 18084 2 0.000000 -1 2.500000 51.660000 31.151511 8.781250 18085 2 0.000000 1 2.500000 44.772000 29.825915 12.293750 -18086 2 0.000000 -1.000000 2.500000 44.772000 29.825915 12.293750 +18086 2 0.000000 -1 2.500000 44.772000 29.825915 12.293750 18087 2 0.000000 1 2.500000 47.068000 25.849126 12.293750 18088 2 0.000000 -1 2.500000 47.068000 25.849126 12.293750 18089 2 0.000000 1 2.500000 49.364000 27.174722 15.806250 @@ -18107,7 +18107,7 @@ Atoms 18091 2 0.000000 1 2.500000 51.660000 31.151511 15.806250 18092 2 0.000000 -1 2.500000 51.660000 31.151511 15.806250 18093 2 0.000000 1 2.500000 44.772000 29.825915 19.318750 -18094 2 0.000000 -1.000000 2.500000 44.772000 29.825915 19.318750 +18094 2 0.000000 -1 2.500000 44.772000 29.825915 19.318750 18095 2 0.000000 1 2.500000 47.068000 25.849126 19.318750 18096 2 0.000000 -1 2.500000 47.068000 25.849126 19.318750 18097 2 0.000000 1 2.500000 49.364000 27.174722 22.831250 @@ -18115,7 +18115,7 @@ Atoms 18099 2 0.000000 1 2.500000 51.660000 31.151511 22.831250 18100 2 0.000000 -1 2.500000 51.660000 31.151511 22.831250 18101 2 0.000000 1 2.500000 44.772000 29.825915 26.343750 -18102 2 0.000000 -1.000000 2.500000 44.772000 29.825915 26.343750 +18102 2 0.000000 -1 2.500000 44.772000 29.825915 26.343750 18103 2 0.000000 1 2.500000 47.068000 25.849126 26.343750 18104 2 0.000000 -1 2.500000 47.068000 25.849126 26.343750 18105 2 0.000000 1 2.500000 49.364000 27.174722 29.856250 @@ -18123,7 +18123,7 @@ Atoms 18107 2 0.000000 1 2.500000 51.660000 31.151511 29.856250 18108 2 0.000000 -1 2.500000 51.660000 31.151511 29.856250 18109 2 0.000000 1 2.500000 44.772000 29.825915 33.368750 -18110 2 0.000000 -1.000000 2.500000 44.772000 29.825915 33.368750 +18110 2 0.000000 -1 2.500000 44.772000 29.825915 33.368750 18111 2 0.000000 1 2.500000 47.068000 25.849126 33.368750 18112 2 0.000000 -1 2.500000 47.068000 25.849126 33.368750 18113 2 0.000000 1 2.500000 49.364000 27.174722 36.881250 @@ -18131,7 +18131,7 @@ Atoms 18115 2 0.000000 1 2.500000 51.660000 31.151511 36.881250 18116 2 0.000000 -1 2.500000 51.660000 31.151511 36.881250 18117 2 0.000000 1 2.500000 44.772000 29.825915 40.393750 -18118 2 0.000000 -1.000000 2.500000 44.772000 29.825915 40.393750 +18118 2 0.000000 -1 2.500000 44.772000 29.825915 40.393750 18119 2 0.000000 1 2.500000 47.068000 25.849126 40.393750 18120 2 0.000000 -1 2.500000 47.068000 25.849126 40.393750 18121 2 0.000000 1 2.500000 49.364000 27.174722 43.906250 @@ -18139,7 +18139,7 @@ Atoms 18123 2 0.000000 1 2.500000 51.660000 31.151511 43.906250 18124 2 0.000000 -1 2.500000 51.660000 31.151511 43.906250 18125 2 0.000000 1 2.500000 44.772000 29.825915 47.418750 -18126 2 0.000000 -1.000000 2.500000 44.772000 29.825915 47.418750 +18126 2 0.000000 -1 2.500000 44.772000 29.825915 47.418750 18127 2 0.000000 1 2.500000 47.068000 25.849126 47.418750 18128 2 0.000000 -1 2.500000 47.068000 25.849126 47.418750 18129 2 0.000000 1 2.500000 49.364000 27.174722 50.931250 @@ -18147,7 +18147,7 @@ Atoms 18131 2 0.000000 1 2.500000 51.660000 31.151511 50.931250 18132 2 0.000000 -1 2.500000 51.660000 31.151511 50.931250 18133 2 0.000000 1 2.500000 44.772000 29.825915 54.443750 -18134 2 0.000000 -1.000000 2.500000 44.772000 29.825915 54.443750 +18134 2 0.000000 -1 2.500000 44.772000 29.825915 54.443750 18135 2 0.000000 1 2.500000 47.068000 25.849126 54.443750 18136 2 0.000000 -1 2.500000 47.068000 25.849126 54.443750 18137 2 0.000000 1 2.500000 49.364000 27.174722 57.956250 @@ -18155,7 +18155,7 @@ Atoms 18139 2 0.000000 1 2.500000 51.660000 31.151511 57.956250 18140 2 0.000000 -1 2.500000 51.660000 31.151511 57.956250 18141 2 0.000000 1 2.500000 44.772000 29.825915 61.468750 -18142 2 0.000000 -1.000000 2.500000 44.772000 29.825915 61.468750 +18142 2 0.000000 -1 2.500000 44.772000 29.825915 61.468750 18143 2 0.000000 1 2.500000 47.068000 25.849126 61.468750 18144 2 0.000000 -1 2.500000 47.068000 25.849126 61.468750 18145 2 0.000000 1 2.500000 49.364000 35.128300 1.756250 @@ -18163,7 +18163,7 @@ Atoms 18147 2 0.000000 1 2.500000 51.660000 39.105088 1.756250 18148 2 0.000000 -1 2.500000 51.660000 39.105088 1.756250 18149 2 0.000000 1 2.500000 44.772000 37.779492 5.268750 -18150 2 0.000000 -1.000000 2.500000 44.772000 37.779492 5.268750 +18150 2 0.000000 -1 2.500000 44.772000 37.779492 5.268750 18151 2 0.000000 1 2.500000 47.068000 33.802704 5.268750 18152 2 0.000000 -1 2.500000 47.068000 33.802704 5.268750 18153 2 0.000000 1 2.500000 49.364000 35.128300 8.781250 @@ -18171,7 +18171,7 @@ Atoms 18155 2 0.000000 1 2.500000 51.660000 39.105088 8.781250 18156 2 0.000000 -1 2.500000 51.660000 39.105088 8.781250 18157 2 0.000000 1 2.500000 44.772000 37.779492 12.293750 -18158 2 0.000000 -1.000000 2.500000 44.772000 37.779492 12.293750 +18158 2 0.000000 -1 2.500000 44.772000 37.779492 12.293750 18159 2 0.000000 1 2.500000 47.068000 33.802704 12.293750 18160 2 0.000000 -1 2.500000 47.068000 33.802704 12.293750 18161 2 0.000000 1 2.500000 49.364000 35.128300 15.806250 @@ -18179,7 +18179,7 @@ Atoms 18163 2 0.000000 1 2.500000 51.660000 39.105088 15.806250 18164 2 0.000000 -1 2.500000 51.660000 39.105088 15.806250 18165 2 0.000000 1 2.500000 44.772000 37.779492 19.318750 -18166 2 0.000000 -1.000000 2.500000 44.772000 37.779492 19.318750 +18166 2 0.000000 -1 2.500000 44.772000 37.779492 19.318750 18167 2 0.000000 1 2.500000 47.068000 33.802704 19.318750 18168 2 0.000000 -1 2.500000 47.068000 33.802704 19.318750 18169 2 0.000000 1 2.500000 49.364000 35.128300 22.831250 @@ -18187,7 +18187,7 @@ Atoms 18171 2 0.000000 1 2.500000 51.660000 39.105088 22.831250 18172 2 0.000000 -1 2.500000 51.660000 39.105088 22.831250 18173 2 0.000000 1 2.500000 44.772000 37.779492 26.343750 -18174 2 0.000000 -1.000000 2.500000 44.772000 37.779492 26.343750 +18174 2 0.000000 -1 2.500000 44.772000 37.779492 26.343750 18175 2 0.000000 1 2.500000 47.068000 33.802704 26.343750 18176 2 0.000000 -1 2.500000 47.068000 33.802704 26.343750 18177 2 0.000000 1 2.500000 49.364000 35.128300 29.856250 @@ -18195,7 +18195,7 @@ Atoms 18179 2 0.000000 1 2.500000 51.660000 39.105088 29.856250 18180 2 0.000000 -1 2.500000 51.660000 39.105088 29.856250 18181 2 0.000000 1 2.500000 44.772000 37.779492 33.368750 -18182 2 0.000000 -1.000000 2.500000 44.772000 37.779492 33.368750 +18182 2 0.000000 -1 2.500000 44.772000 37.779492 33.368750 18183 2 0.000000 1 2.500000 47.068000 33.802704 33.368750 18184 2 0.000000 -1 2.500000 47.068000 33.802704 33.368750 18185 2 0.000000 1 2.500000 49.364000 35.128300 36.881250 @@ -18203,7 +18203,7 @@ Atoms 18187 2 0.000000 1 2.500000 51.660000 39.105088 36.881250 18188 2 0.000000 -1 2.500000 51.660000 39.105088 36.881250 18189 2 0.000000 1 2.500000 44.772000 37.779492 40.393750 -18190 2 0.000000 -1.000000 2.500000 44.772000 37.779492 40.393750 +18190 2 0.000000 -1 2.500000 44.772000 37.779492 40.393750 18191 2 0.000000 1 2.500000 47.068000 33.802704 40.393750 18192 2 0.000000 -1 2.500000 47.068000 33.802704 40.393750 18193 2 0.000000 1 2.500000 49.364000 35.128300 43.906250 @@ -18211,7 +18211,7 @@ Atoms 18195 2 0.000000 1 2.500000 51.660000 39.105088 43.906250 18196 2 0.000000 -1 2.500000 51.660000 39.105088 43.906250 18197 2 0.000000 1 2.500000 44.772000 37.779492 47.418750 -18198 2 0.000000 -1.000000 2.500000 44.772000 37.779492 47.418750 +18198 2 0.000000 -1 2.500000 44.772000 37.779492 47.418750 18199 2 0.000000 1 2.500000 47.068000 33.802704 47.418750 18200 2 0.000000 -1 2.500000 47.068000 33.802704 47.418750 18201 2 0.000000 1 2.500000 49.364000 35.128300 50.931250 @@ -18219,7 +18219,7 @@ Atoms 18203 2 0.000000 1 2.500000 51.660000 39.105088 50.931250 18204 2 0.000000 -1 2.500000 51.660000 39.105088 50.931250 18205 2 0.000000 1 2.500000 44.772000 37.779492 54.443750 -18206 2 0.000000 -1.000000 2.500000 44.772000 37.779492 54.443750 +18206 2 0.000000 -1 2.500000 44.772000 37.779492 54.443750 18207 2 0.000000 1 2.500000 47.068000 33.802704 54.443750 18208 2 0.000000 -1 2.500000 47.068000 33.802704 54.443750 18209 2 0.000000 1 2.500000 49.364000 35.128300 57.956250 @@ -18227,7 +18227,7 @@ Atoms 18211 2 0.000000 1 2.500000 51.660000 39.105088 57.956250 18212 2 0.000000 -1 2.500000 51.660000 39.105088 57.956250 18213 2 0.000000 1 2.500000 44.772000 37.779492 61.468750 -18214 2 0.000000 -1.000000 2.500000 44.772000 37.779492 61.468750 +18214 2 0.000000 -1 2.500000 44.772000 37.779492 61.468750 18215 2 0.000000 1 2.500000 47.068000 33.802704 61.468750 18216 2 0.000000 -1 2.500000 47.068000 33.802704 61.468750 18217 2 0.000000 1 2.500000 49.364000 43.081877 1.756250 @@ -18235,7 +18235,7 @@ Atoms 18219 2 0.000000 1 2.500000 51.660000 47.058666 1.756250 18220 2 0.000000 -1 2.500000 51.660000 47.058666 1.756250 18221 2 0.000000 1 2.500000 44.772000 45.733070 5.268750 -18222 2 0.000000 -1.000000 2.500000 44.772000 45.733070 5.268750 +18222 2 0.000000 -1 2.500000 44.772000 45.733070 5.268750 18223 2 0.000000 1 2.500000 47.068000 41.756281 5.268750 18224 2 0.000000 -1 2.500000 47.068000 41.756281 5.268750 18225 2 0.000000 1 2.500000 49.364000 43.081877 8.781250 @@ -18243,7 +18243,7 @@ Atoms 18227 2 0.000000 1 2.500000 51.660000 47.058666 8.781250 18228 2 0.000000 -1 2.500000 51.660000 47.058666 8.781250 18229 2 0.000000 1 2.500000 44.772000 45.733070 12.293750 -18230 2 0.000000 -1.000000 2.500000 44.772000 45.733070 12.293750 +18230 2 0.000000 -1 2.500000 44.772000 45.733070 12.293750 18231 2 0.000000 1 2.500000 47.068000 41.756281 12.293750 18232 2 0.000000 -1 2.500000 47.068000 41.756281 12.293750 18233 2 0.000000 1 2.500000 49.364000 43.081877 15.806250 @@ -18251,7 +18251,7 @@ Atoms 18235 2 0.000000 1 2.500000 51.660000 47.058666 15.806250 18236 2 0.000000 -1 2.500000 51.660000 47.058666 15.806250 18237 2 0.000000 1 2.500000 44.772000 45.733070 19.318750 -18238 2 0.000000 -1.000000 2.500000 44.772000 45.733070 19.318750 +18238 2 0.000000 -1 2.500000 44.772000 45.733070 19.318750 18239 2 0.000000 1 2.500000 47.068000 41.756281 19.318750 18240 2 0.000000 -1 2.500000 47.068000 41.756281 19.318750 18241 2 0.000000 1 2.500000 49.364000 43.081877 22.831250 @@ -18259,7 +18259,7 @@ Atoms 18243 2 0.000000 1 2.500000 51.660000 47.058666 22.831250 18244 2 0.000000 -1 2.500000 51.660000 47.058666 22.831250 18245 2 0.000000 1 2.500000 44.772000 45.733070 26.343750 -18246 2 0.000000 -1.000000 2.500000 44.772000 45.733070 26.343750 +18246 2 0.000000 -1 2.500000 44.772000 45.733070 26.343750 18247 2 0.000000 1 2.500000 47.068000 41.756281 26.343750 18248 2 0.000000 -1 2.500000 47.068000 41.756281 26.343750 18249 2 0.000000 1 2.500000 49.364000 43.081877 29.856250 @@ -18267,7 +18267,7 @@ Atoms 18251 2 0.000000 1 2.500000 51.660000 47.058666 29.856250 18252 2 0.000000 -1 2.500000 51.660000 47.058666 29.856250 18253 2 0.000000 1 2.500000 44.772000 45.733070 33.368750 -18254 2 0.000000 -1.000000 2.500000 44.772000 45.733070 33.368750 +18254 2 0.000000 -1 2.500000 44.772000 45.733070 33.368750 18255 2 0.000000 1 2.500000 47.068000 41.756281 33.368750 18256 2 0.000000 -1 2.500000 47.068000 41.756281 33.368750 18257 2 0.000000 1 2.500000 49.364000 43.081877 36.881250 @@ -18275,7 +18275,7 @@ Atoms 18259 2 0.000000 1 2.500000 51.660000 47.058666 36.881250 18260 2 0.000000 -1 2.500000 51.660000 47.058666 36.881250 18261 2 0.000000 1 2.500000 44.772000 45.733070 40.393750 -18262 2 0.000000 -1.000000 2.500000 44.772000 45.733070 40.393750 +18262 2 0.000000 -1 2.500000 44.772000 45.733070 40.393750 18263 2 0.000000 1 2.500000 47.068000 41.756281 40.393750 18264 2 0.000000 -1 2.500000 47.068000 41.756281 40.393750 18265 2 0.000000 1 2.500000 49.364000 43.081877 43.906250 @@ -18283,7 +18283,7 @@ Atoms 18267 2 0.000000 1 2.500000 51.660000 47.058666 43.906250 18268 2 0.000000 -1 2.500000 51.660000 47.058666 43.906250 18269 2 0.000000 1 2.500000 44.772000 45.733070 47.418750 -18270 2 0.000000 -1.000000 2.500000 44.772000 45.733070 47.418750 +18270 2 0.000000 -1 2.500000 44.772000 45.733070 47.418750 18271 2 0.000000 1 2.500000 47.068000 41.756281 47.418750 18272 2 0.000000 -1 2.500000 47.068000 41.756281 47.418750 18273 2 0.000000 1 2.500000 49.364000 43.081877 50.931250 @@ -18291,7 +18291,7 @@ Atoms 18275 2 0.000000 1 2.500000 51.660000 47.058666 50.931250 18276 2 0.000000 -1 2.500000 51.660000 47.058666 50.931250 18277 2 0.000000 1 2.500000 44.772000 45.733070 54.443750 -18278 2 0.000000 -1.000000 2.500000 44.772000 45.733070 54.443750 +18278 2 0.000000 -1 2.500000 44.772000 45.733070 54.443750 18279 2 0.000000 1 2.500000 47.068000 41.756281 54.443750 18280 2 0.000000 -1 2.500000 47.068000 41.756281 54.443750 18281 2 0.000000 1 2.500000 49.364000 43.081877 57.956250 @@ -18299,7 +18299,7 @@ Atoms 18283 2 0.000000 1 2.500000 51.660000 47.058666 57.956250 18284 2 0.000000 -1 2.500000 51.660000 47.058666 57.956250 18285 2 0.000000 1 2.500000 44.772000 45.733070 61.468750 -18286 2 0.000000 -1.000000 2.500000 44.772000 45.733070 61.468750 +18286 2 0.000000 -1 2.500000 44.772000 45.733070 61.468750 18287 2 0.000000 1 2.500000 47.068000 41.756281 61.468750 18288 2 0.000000 -1 2.500000 47.068000 41.756281 61.468750 18289 2 0.000000 1 2.500000 49.364000 51.035454 1.756250 @@ -18307,7 +18307,7 @@ Atoms 18291 2 0.000000 1 2.500000 51.660000 55.012243 1.756250 18292 2 0.000000 -1 2.500000 51.660000 55.012243 1.756250 18293 2 0.000000 1 2.500000 44.772000 53.686647 5.268750 -18294 2 0.000000 -1.000000 2.500000 44.772000 53.686647 5.268750 +18294 2 0.000000 -1 2.500000 44.772000 53.686647 5.268750 18295 2 0.000000 1 2.500000 47.068000 49.709858 5.268750 18296 2 0.000000 -1 2.500000 47.068000 49.709858 5.268750 18297 2 0.000000 1 2.500000 49.364000 51.035454 8.781250 @@ -18315,7 +18315,7 @@ Atoms 18299 2 0.000000 1 2.500000 51.660000 55.012243 8.781250 18300 2 0.000000 -1 2.500000 51.660000 55.012243 8.781250 18301 2 0.000000 1 2.500000 44.772000 53.686647 12.293750 -18302 2 0.000000 -1.000000 2.500000 44.772000 53.686647 12.293750 +18302 2 0.000000 -1 2.500000 44.772000 53.686647 12.293750 18303 2 0.000000 1 2.500000 47.068000 49.709858 12.293750 18304 2 0.000000 -1 2.500000 47.068000 49.709858 12.293750 18305 2 0.000000 1 2.500000 49.364000 51.035454 15.806250 @@ -18323,7 +18323,7 @@ Atoms 18307 2 0.000000 1 2.500000 51.660000 55.012243 15.806250 18308 2 0.000000 -1 2.500000 51.660000 55.012243 15.806250 18309 2 0.000000 1 2.500000 44.772000 53.686647 19.318750 -18310 2 0.000000 -1.000000 2.500000 44.772000 53.686647 19.318750 +18310 2 0.000000 -1 2.500000 44.772000 53.686647 19.318750 18311 2 0.000000 1 2.500000 47.068000 49.709858 19.318750 18312 2 0.000000 -1 2.500000 47.068000 49.709858 19.318750 18313 2 0.000000 1 2.500000 49.364000 51.035454 22.831250 @@ -18331,7 +18331,7 @@ Atoms 18315 2 0.000000 1 2.500000 51.660000 55.012243 22.831250 18316 2 0.000000 -1 2.500000 51.660000 55.012243 22.831250 18317 2 0.000000 1 2.500000 44.772000 53.686647 26.343750 -18318 2 0.000000 -1.000000 2.500000 44.772000 53.686647 26.343750 +18318 2 0.000000 -1 2.500000 44.772000 53.686647 26.343750 18319 2 0.000000 1 2.500000 47.068000 49.709858 26.343750 18320 2 0.000000 -1 2.500000 47.068000 49.709858 26.343750 18321 2 0.000000 1 2.500000 49.364000 51.035454 29.856250 @@ -18339,7 +18339,7 @@ Atoms 18323 2 0.000000 1 2.500000 51.660000 55.012243 29.856250 18324 2 0.000000 -1 2.500000 51.660000 55.012243 29.856250 18325 2 0.000000 1 2.500000 44.772000 53.686647 33.368750 -18326 2 0.000000 -1.000000 2.500000 44.772000 53.686647 33.368750 +18326 2 0.000000 -1 2.500000 44.772000 53.686647 33.368750 18327 2 0.000000 1 2.500000 47.068000 49.709858 33.368750 18328 2 0.000000 -1 2.500000 47.068000 49.709858 33.368750 18329 2 0.000000 1 2.500000 49.364000 51.035454 36.881250 @@ -18347,7 +18347,7 @@ Atoms 18331 2 0.000000 1 2.500000 51.660000 55.012243 36.881250 18332 2 0.000000 -1 2.500000 51.660000 55.012243 36.881250 18333 2 0.000000 1 2.500000 44.772000 53.686647 40.393750 -18334 2 0.000000 -1.000000 2.500000 44.772000 53.686647 40.393750 +18334 2 0.000000 -1 2.500000 44.772000 53.686647 40.393750 18335 2 0.000000 1 2.500000 47.068000 49.709858 40.393750 18336 2 0.000000 -1 2.500000 47.068000 49.709858 40.393750 18337 2 0.000000 1 2.500000 49.364000 51.035454 43.906250 @@ -18355,7 +18355,7 @@ Atoms 18339 2 0.000000 1 2.500000 51.660000 55.012243 43.906250 18340 2 0.000000 -1 2.500000 51.660000 55.012243 43.906250 18341 2 0.000000 1 2.500000 44.772000 53.686647 47.418750 -18342 2 0.000000 -1.000000 2.500000 44.772000 53.686647 47.418750 +18342 2 0.000000 -1 2.500000 44.772000 53.686647 47.418750 18343 2 0.000000 1 2.500000 47.068000 49.709858 47.418750 18344 2 0.000000 -1 2.500000 47.068000 49.709858 47.418750 18345 2 0.000000 1 2.500000 49.364000 51.035454 50.931250 @@ -18363,7 +18363,7 @@ Atoms 18347 2 0.000000 1 2.500000 51.660000 55.012243 50.931250 18348 2 0.000000 -1 2.500000 51.660000 55.012243 50.931250 18349 2 0.000000 1 2.500000 44.772000 53.686647 54.443750 -18350 2 0.000000 -1.000000 2.500000 44.772000 53.686647 54.443750 +18350 2 0.000000 -1 2.500000 44.772000 53.686647 54.443750 18351 2 0.000000 1 2.500000 47.068000 49.709858 54.443750 18352 2 0.000000 -1 2.500000 47.068000 49.709858 54.443750 18353 2 0.000000 1 2.500000 49.364000 51.035454 57.956250 @@ -18371,7 +18371,7 @@ Atoms 18355 2 0.000000 1 2.500000 51.660000 55.012243 57.956250 18356 2 0.000000 -1 2.500000 51.660000 55.012243 57.956250 18357 2 0.000000 1 2.500000 44.772000 53.686647 61.468750 -18358 2 0.000000 -1.000000 2.500000 44.772000 53.686647 61.468750 +18358 2 0.000000 -1 2.500000 44.772000 53.686647 61.468750 18359 2 0.000000 1 2.500000 47.068000 49.709858 61.468750 18360 2 0.000000 -1 2.500000 47.068000 49.709858 61.468750 18361 2 0.000000 1 2.500000 49.364000 58.989032 1.756250 @@ -18379,7 +18379,7 @@ Atoms 18363 2 0.000000 1 2.500000 51.660000 62.965820 1.756250 18364 2 0.000000 -1 2.500000 51.660000 62.965820 1.756250 18365 2 0.000000 1 2.500000 44.772000 61.640224 5.268750 -18366 2 0.000000 -1.000000 2.500000 44.772000 61.640224 5.268750 +18366 2 0.000000 -1 2.500000 44.772000 61.640224 5.268750 18367 2 0.000000 1 2.500000 47.068000 57.663435 5.268750 18368 2 0.000000 -1 2.500000 47.068000 57.663435 5.268750 18369 2 0.000000 1 2.500000 49.364000 58.989032 8.781250 @@ -18387,7 +18387,7 @@ Atoms 18371 2 0.000000 1 2.500000 51.660000 62.965820 8.781250 18372 2 0.000000 -1 2.500000 51.660000 62.965820 8.781250 18373 2 0.000000 1 2.500000 44.772000 61.640224 12.293750 -18374 2 0.000000 -1.000000 2.500000 44.772000 61.640224 12.293750 +18374 2 0.000000 -1 2.500000 44.772000 61.640224 12.293750 18375 2 0.000000 1 2.500000 47.068000 57.663435 12.293750 18376 2 0.000000 -1 2.500000 47.068000 57.663435 12.293750 18377 2 0.000000 1 2.500000 49.364000 58.989032 15.806250 @@ -18395,7 +18395,7 @@ Atoms 18379 2 0.000000 1 2.500000 51.660000 62.965820 15.806250 18380 2 0.000000 -1 2.500000 51.660000 62.965820 15.806250 18381 2 0.000000 1 2.500000 44.772000 61.640224 19.318750 -18382 2 0.000000 -1.000000 2.500000 44.772000 61.640224 19.318750 +18382 2 0.000000 -1 2.500000 44.772000 61.640224 19.318750 18383 2 0.000000 1 2.500000 47.068000 57.663435 19.318750 18384 2 0.000000 -1 2.500000 47.068000 57.663435 19.318750 18385 2 0.000000 1 2.500000 49.364000 58.989032 22.831250 @@ -18403,7 +18403,7 @@ Atoms 18387 2 0.000000 1 2.500000 51.660000 62.965820 22.831250 18388 2 0.000000 -1 2.500000 51.660000 62.965820 22.831250 18389 2 0.000000 1 2.500000 44.772000 61.640224 26.343750 -18390 2 0.000000 -1.000000 2.500000 44.772000 61.640224 26.343750 +18390 2 0.000000 -1 2.500000 44.772000 61.640224 26.343750 18391 2 0.000000 1 2.500000 47.068000 57.663435 26.343750 18392 2 0.000000 -1 2.500000 47.068000 57.663435 26.343750 18393 2 0.000000 1 2.500000 49.364000 58.989032 29.856250 @@ -18411,7 +18411,7 @@ Atoms 18395 2 0.000000 1 2.500000 51.660000 62.965820 29.856250 18396 2 0.000000 -1 2.500000 51.660000 62.965820 29.856250 18397 2 0.000000 1 2.500000 44.772000 61.640224 33.368750 -18398 2 0.000000 -1.000000 2.500000 44.772000 61.640224 33.368750 +18398 2 0.000000 -1 2.500000 44.772000 61.640224 33.368750 18399 2 0.000000 1 2.500000 47.068000 57.663435 33.368750 18400 2 0.000000 -1 2.500000 47.068000 57.663435 33.368750 18401 2 0.000000 1 2.500000 49.364000 58.989032 36.881250 @@ -18419,7 +18419,7 @@ Atoms 18403 2 0.000000 1 2.500000 51.660000 62.965820 36.881250 18404 2 0.000000 -1 2.500000 51.660000 62.965820 36.881250 18405 2 0.000000 1 2.500000 44.772000 61.640224 40.393750 -18406 2 0.000000 -1.000000 2.500000 44.772000 61.640224 40.393750 +18406 2 0.000000 -1 2.500000 44.772000 61.640224 40.393750 18407 2 0.000000 1 2.500000 47.068000 57.663435 40.393750 18408 2 0.000000 -1 2.500000 47.068000 57.663435 40.393750 18409 2 0.000000 1 2.500000 49.364000 58.989032 43.906250 @@ -18427,7 +18427,7 @@ Atoms 18411 2 0.000000 1 2.500000 51.660000 62.965820 43.906250 18412 2 0.000000 -1 2.500000 51.660000 62.965820 43.906250 18413 2 0.000000 1 2.500000 44.772000 61.640224 47.418750 -18414 2 0.000000 -1.000000 2.500000 44.772000 61.640224 47.418750 +18414 2 0.000000 -1 2.500000 44.772000 61.640224 47.418750 18415 2 0.000000 1 2.500000 47.068000 57.663435 47.418750 18416 2 0.000000 -1 2.500000 47.068000 57.663435 47.418750 18417 2 0.000000 1 2.500000 49.364000 58.989032 50.931250 @@ -18435,7 +18435,7 @@ Atoms 18419 2 0.000000 1 2.500000 51.660000 62.965820 50.931250 18420 2 0.000000 -1 2.500000 51.660000 62.965820 50.931250 18421 2 0.000000 1 2.500000 44.772000 61.640224 54.443750 -18422 2 0.000000 -1.000000 2.500000 44.772000 61.640224 54.443750 +18422 2 0.000000 -1 2.500000 44.772000 61.640224 54.443750 18423 2 0.000000 1 2.500000 47.068000 57.663435 54.443750 18424 2 0.000000 -1 2.500000 47.068000 57.663435 54.443750 18425 2 0.000000 1 2.500000 49.364000 58.989032 57.956250 @@ -18443,7 +18443,7 @@ Atoms 18427 2 0.000000 1 2.500000 51.660000 62.965820 57.956250 18428 2 0.000000 -1 2.500000 51.660000 62.965820 57.956250 18429 2 0.000000 1 2.500000 44.772000 61.640224 61.468750 -18430 2 0.000000 -1.000000 2.500000 44.772000 61.640224 61.468750 +18430 2 0.000000 -1 2.500000 44.772000 61.640224 61.468750 18431 2 0.000000 1 2.500000 47.068000 57.663435 61.468750 18432 2 0.000000 -1 2.500000 47.068000 57.663435 61.468750 18433 2 0.000000 1 2.500000 53.956000 3.313991 1.756250 @@ -18451,7 +18451,7 @@ Atoms 18435 2 0.000000 1 2.500000 56.252000 7.290779 1.756250 18436 2 0.000000 -1 2.500000 56.252000 7.290779 1.756250 18437 2 0.000000 1 2.500000 49.364000 5.965183 5.268750 -18438 2 0.000000 -1.000000 2.500000 49.364000 5.965183 5.268750 +18438 2 0.000000 -1 2.500000 49.364000 5.965183 5.268750 18439 2 0.000000 1 2.500000 51.660000 1.988394 5.268750 18440 2 0.000000 -1 2.500000 51.660000 1.988394 5.268750 18441 2 0.000000 1 2.500000 53.956000 3.313991 8.781250 @@ -18459,7 +18459,7 @@ Atoms 18443 2 0.000000 1 2.500000 56.252000 7.290779 8.781250 18444 2 0.000000 -1 2.500000 56.252000 7.290779 8.781250 18445 2 0.000000 1 2.500000 49.364000 5.965183 12.293750 -18446 2 0.000000 -1.000000 2.500000 49.364000 5.965183 12.293750 +18446 2 0.000000 -1 2.500000 49.364000 5.965183 12.293750 18447 2 0.000000 1 2.500000 51.660000 1.988394 12.293750 18448 2 0.000000 -1 2.500000 51.660000 1.988394 12.293750 18449 2 0.000000 1 2.500000 53.956000 3.313991 15.806250 @@ -18467,7 +18467,7 @@ Atoms 18451 2 0.000000 1 2.500000 56.252000 7.290779 15.806250 18452 2 0.000000 -1 2.500000 56.252000 7.290779 15.806250 18453 2 0.000000 1 2.500000 49.364000 5.965183 19.318750 -18454 2 0.000000 -1.000000 2.500000 49.364000 5.965183 19.318750 +18454 2 0.000000 -1 2.500000 49.364000 5.965183 19.318750 18455 2 0.000000 1 2.500000 51.660000 1.988394 19.318750 18456 2 0.000000 -1 2.500000 51.660000 1.988394 19.318750 18457 2 0.000000 1 2.500000 53.956000 3.313991 22.831250 @@ -18475,7 +18475,7 @@ Atoms 18459 2 0.000000 1 2.500000 56.252000 7.290779 22.831250 18460 2 0.000000 -1 2.500000 56.252000 7.290779 22.831250 18461 2 0.000000 1 2.500000 49.364000 5.965183 26.343750 -18462 2 0.000000 -1.000000 2.500000 49.364000 5.965183 26.343750 +18462 2 0.000000 -1 2.500000 49.364000 5.965183 26.343750 18463 2 0.000000 1 2.500000 51.660000 1.988394 26.343750 18464 2 0.000000 -1 2.500000 51.660000 1.988394 26.343750 18465 2 0.000000 1 2.500000 53.956000 3.313991 29.856250 @@ -18483,7 +18483,7 @@ Atoms 18467 2 0.000000 1 2.500000 56.252000 7.290779 29.856250 18468 2 0.000000 -1 2.500000 56.252000 7.290779 29.856250 18469 2 0.000000 1 2.500000 49.364000 5.965183 33.368750 -18470 2 0.000000 -1.000000 2.500000 49.364000 5.965183 33.368750 +18470 2 0.000000 -1 2.500000 49.364000 5.965183 33.368750 18471 2 0.000000 1 2.500000 51.660000 1.988394 33.368750 18472 2 0.000000 -1 2.500000 51.660000 1.988394 33.368750 18473 2 0.000000 1 2.500000 53.956000 3.313991 36.881250 @@ -18491,7 +18491,7 @@ Atoms 18475 2 0.000000 1 2.500000 56.252000 7.290779 36.881250 18476 2 0.000000 -1 2.500000 56.252000 7.290779 36.881250 18477 2 0.000000 1 2.500000 49.364000 5.965183 40.393750 -18478 2 0.000000 -1.000000 2.500000 49.364000 5.965183 40.393750 +18478 2 0.000000 -1 2.500000 49.364000 5.965183 40.393750 18479 2 0.000000 1 2.500000 51.660000 1.988394 40.393750 18480 2 0.000000 -1 2.500000 51.660000 1.988394 40.393750 18481 2 0.000000 1 2.500000 53.956000 3.313991 43.906250 @@ -18499,7 +18499,7 @@ Atoms 18483 2 0.000000 1 2.500000 56.252000 7.290779 43.906250 18484 2 0.000000 -1 2.500000 56.252000 7.290779 43.906250 18485 2 0.000000 1 2.500000 49.364000 5.965183 47.418750 -18486 2 0.000000 -1.000000 2.500000 49.364000 5.965183 47.418750 +18486 2 0.000000 -1 2.500000 49.364000 5.965183 47.418750 18487 2 0.000000 1 2.500000 51.660000 1.988394 47.418750 18488 2 0.000000 -1 2.500000 51.660000 1.988394 47.418750 18489 2 0.000000 1 2.500000 53.956000 3.313991 50.931250 @@ -18507,7 +18507,7 @@ Atoms 18491 2 0.000000 1 2.500000 56.252000 7.290779 50.931250 18492 2 0.000000 -1 2.500000 56.252000 7.290779 50.931250 18493 2 0.000000 1 2.500000 49.364000 5.965183 54.443750 -18494 2 0.000000 -1.000000 2.500000 49.364000 5.965183 54.443750 +18494 2 0.000000 -1 2.500000 49.364000 5.965183 54.443750 18495 2 0.000000 1 2.500000 51.660000 1.988394 54.443750 18496 2 0.000000 -1 2.500000 51.660000 1.988394 54.443750 18497 2 0.000000 1 2.500000 53.956000 3.313991 57.956250 @@ -18515,7 +18515,7 @@ Atoms 18499 2 0.000000 1 2.500000 56.252000 7.290779 57.956250 18500 2 0.000000 -1 2.500000 56.252000 7.290779 57.956250 18501 2 0.000000 1 2.500000 49.364000 5.965183 61.468750 -18502 2 0.000000 -1.000000 2.500000 49.364000 5.965183 61.468750 +18502 2 0.000000 -1 2.500000 49.364000 5.965183 61.468750 18503 2 0.000000 1 2.500000 51.660000 1.988394 61.468750 18504 2 0.000000 -1 2.500000 51.660000 1.988394 61.468750 18505 2 0.000000 1 2.500000 53.956000 11.267568 1.756250 @@ -18523,7 +18523,7 @@ Atoms 18507 2 0.000000 1 2.500000 56.252000 15.244357 1.756250 18508 2 0.000000 -1 2.500000 56.252000 15.244357 1.756250 18509 2 0.000000 1 2.500000 49.364000 13.918760 5.268750 -18510 2 0.000000 -1.000000 2.500000 49.364000 13.918760 5.268750 +18510 2 0.000000 -1 2.500000 49.364000 13.918760 5.268750 18511 2 0.000000 1 2.500000 51.660000 9.941972 5.268750 18512 2 0.000000 -1 2.500000 51.660000 9.941972 5.268750 18513 2 0.000000 1 2.500000 53.956000 11.267568 8.781250 @@ -18531,7 +18531,7 @@ Atoms 18515 2 0.000000 1 2.500000 56.252000 15.244357 8.781250 18516 2 0.000000 -1 2.500000 56.252000 15.244357 8.781250 18517 2 0.000000 1 2.500000 49.364000 13.918760 12.293750 -18518 2 0.000000 -1.000000 2.500000 49.364000 13.918760 12.293750 +18518 2 0.000000 -1 2.500000 49.364000 13.918760 12.293750 18519 2 0.000000 1 2.500000 51.660000 9.941972 12.293750 18520 2 0.000000 -1 2.500000 51.660000 9.941972 12.293750 18521 2 0.000000 1 2.500000 53.956000 11.267568 15.806250 @@ -18539,7 +18539,7 @@ Atoms 18523 2 0.000000 1 2.500000 56.252000 15.244357 15.806250 18524 2 0.000000 -1 2.500000 56.252000 15.244357 15.806250 18525 2 0.000000 1 2.500000 49.364000 13.918760 19.318750 -18526 2 0.000000 -1.000000 2.500000 49.364000 13.918760 19.318750 +18526 2 0.000000 -1 2.500000 49.364000 13.918760 19.318750 18527 2 0.000000 1 2.500000 51.660000 9.941972 19.318750 18528 2 0.000000 -1 2.500000 51.660000 9.941972 19.318750 18529 2 0.000000 1 2.500000 53.956000 11.267568 22.831250 @@ -18547,7 +18547,7 @@ Atoms 18531 2 0.000000 1 2.500000 56.252000 15.244357 22.831250 18532 2 0.000000 -1 2.500000 56.252000 15.244357 22.831250 18533 2 0.000000 1 2.500000 49.364000 13.918760 26.343750 -18534 2 0.000000 -1.000000 2.500000 49.364000 13.918760 26.343750 +18534 2 0.000000 -1 2.500000 49.364000 13.918760 26.343750 18535 2 0.000000 1 2.500000 51.660000 9.941972 26.343750 18536 2 0.000000 -1 2.500000 51.660000 9.941972 26.343750 18537 2 0.000000 1 2.500000 53.956000 11.267568 29.856250 @@ -18555,7 +18555,7 @@ Atoms 18539 2 0.000000 1 2.500000 56.252000 15.244357 29.856250 18540 2 0.000000 -1 2.500000 56.252000 15.244357 29.856250 18541 2 0.000000 1 2.500000 49.364000 13.918760 33.368750 -18542 2 0.000000 -1.000000 2.500000 49.364000 13.918760 33.368750 +18542 2 0.000000 -1 2.500000 49.364000 13.918760 33.368750 18543 2 0.000000 1 2.500000 51.660000 9.941972 33.368750 18544 2 0.000000 -1 2.500000 51.660000 9.941972 33.368750 18545 2 0.000000 1 2.500000 53.956000 11.267568 36.881250 @@ -18563,7 +18563,7 @@ Atoms 18547 2 0.000000 1 2.500000 56.252000 15.244357 36.881250 18548 2 0.000000 -1 2.500000 56.252000 15.244357 36.881250 18549 2 0.000000 1 2.500000 49.364000 13.918760 40.393750 -18550 2 0.000000 -1.000000 2.500000 49.364000 13.918760 40.393750 +18550 2 0.000000 -1 2.500000 49.364000 13.918760 40.393750 18551 2 0.000000 1 2.500000 51.660000 9.941972 40.393750 18552 2 0.000000 -1 2.500000 51.660000 9.941972 40.393750 18553 2 0.000000 1 2.500000 53.956000 11.267568 43.906250 @@ -18571,7 +18571,7 @@ Atoms 18555 2 0.000000 1 2.500000 56.252000 15.244357 43.906250 18556 2 0.000000 -1 2.500000 56.252000 15.244357 43.906250 18557 2 0.000000 1 2.500000 49.364000 13.918760 47.418750 -18558 2 0.000000 -1.000000 2.500000 49.364000 13.918760 47.418750 +18558 2 0.000000 -1 2.500000 49.364000 13.918760 47.418750 18559 2 0.000000 1 2.500000 51.660000 9.941972 47.418750 18560 2 0.000000 -1 2.500000 51.660000 9.941972 47.418750 18561 2 0.000000 1 2.500000 53.956000 11.267568 50.931250 @@ -18579,7 +18579,7 @@ Atoms 18563 2 0.000000 1 2.500000 56.252000 15.244357 50.931250 18564 2 0.000000 -1 2.500000 56.252000 15.244357 50.931250 18565 2 0.000000 1 2.500000 49.364000 13.918760 54.443750 -18566 2 0.000000 -1.000000 2.500000 49.364000 13.918760 54.443750 +18566 2 0.000000 -1 2.500000 49.364000 13.918760 54.443750 18567 2 0.000000 1 2.500000 51.660000 9.941972 54.443750 18568 2 0.000000 -1 2.500000 51.660000 9.941972 54.443750 18569 2 0.000000 1 2.500000 53.956000 11.267568 57.956250 @@ -18587,7 +18587,7 @@ Atoms 18571 2 0.000000 1 2.500000 56.252000 15.244357 57.956250 18572 2 0.000000 -1 2.500000 56.252000 15.244357 57.956250 18573 2 0.000000 1 2.500000 49.364000 13.918760 61.468750 -18574 2 0.000000 -1.000000 2.500000 49.364000 13.918760 61.468750 +18574 2 0.000000 -1 2.500000 49.364000 13.918760 61.468750 18575 2 0.000000 1 2.500000 51.660000 9.941972 61.468750 18576 2 0.000000 -1 2.500000 51.660000 9.941972 61.468750 18577 2 0.000000 1 2.500000 53.956000 19.221145 1.756250 @@ -18595,7 +18595,7 @@ Atoms 18579 2 0.000000 1 2.500000 56.252000 23.197934 1.756250 18580 2 0.000000 -1 2.500000 56.252000 23.197934 1.756250 18581 2 0.000000 1 2.500000 49.364000 21.872338 5.268750 -18582 2 0.000000 -1.000000 2.500000 49.364000 21.872338 5.268750 +18582 2 0.000000 -1 2.500000 49.364000 21.872338 5.268750 18583 2 0.000000 1 2.500000 51.660000 17.895549 5.268750 18584 2 0.000000 -1 2.500000 51.660000 17.895549 5.268750 18585 2 0.000000 1 2.500000 53.956000 19.221145 8.781250 @@ -18603,7 +18603,7 @@ Atoms 18587 2 0.000000 1 2.500000 56.252000 23.197934 8.781250 18588 2 0.000000 -1 2.500000 56.252000 23.197934 8.781250 18589 2 0.000000 1 2.500000 49.364000 21.872338 12.293750 -18590 2 0.000000 -1.000000 2.500000 49.364000 21.872338 12.293750 +18590 2 0.000000 -1 2.500000 49.364000 21.872338 12.293750 18591 2 0.000000 1 2.500000 51.660000 17.895549 12.293750 18592 2 0.000000 -1 2.500000 51.660000 17.895549 12.293750 18593 2 0.000000 1 2.500000 53.956000 19.221145 15.806250 @@ -18611,7 +18611,7 @@ Atoms 18595 2 0.000000 1 2.500000 56.252000 23.197934 15.806250 18596 2 0.000000 -1 2.500000 56.252000 23.197934 15.806250 18597 2 0.000000 1 2.500000 49.364000 21.872338 19.318750 -18598 2 0.000000 -1.000000 2.500000 49.364000 21.872338 19.318750 +18598 2 0.000000 -1 2.500000 49.364000 21.872338 19.318750 18599 2 0.000000 1 2.500000 51.660000 17.895549 19.318750 18600 2 0.000000 -1 2.500000 51.660000 17.895549 19.318750 18601 2 0.000000 1 2.500000 53.956000 19.221145 22.831250 @@ -18619,7 +18619,7 @@ Atoms 18603 2 0.000000 1 2.500000 56.252000 23.197934 22.831250 18604 2 0.000000 -1 2.500000 56.252000 23.197934 22.831250 18605 2 0.000000 1 2.500000 49.364000 21.872338 26.343750 -18606 2 0.000000 -1.000000 2.500000 49.364000 21.872338 26.343750 +18606 2 0.000000 -1 2.500000 49.364000 21.872338 26.343750 18607 2 0.000000 1 2.500000 51.660000 17.895549 26.343750 18608 2 0.000000 -1 2.500000 51.660000 17.895549 26.343750 18609 2 0.000000 1 2.500000 53.956000 19.221145 29.856250 @@ -18627,7 +18627,7 @@ Atoms 18611 2 0.000000 1 2.500000 56.252000 23.197934 29.856250 18612 2 0.000000 -1 2.500000 56.252000 23.197934 29.856250 18613 2 0.000000 1 2.500000 49.364000 21.872338 33.368750 -18614 2 0.000000 -1.000000 2.500000 49.364000 21.872338 33.368750 +18614 2 0.000000 -1 2.500000 49.364000 21.872338 33.368750 18615 2 0.000000 1 2.500000 51.660000 17.895549 33.368750 18616 2 0.000000 -1 2.500000 51.660000 17.895549 33.368750 18617 2 0.000000 1 2.500000 53.956000 19.221145 36.881250 @@ -18635,7 +18635,7 @@ Atoms 18619 2 0.000000 1 2.500000 56.252000 23.197934 36.881250 18620 2 0.000000 -1 2.500000 56.252000 23.197934 36.881250 18621 2 0.000000 1 2.500000 49.364000 21.872338 40.393750 -18622 2 0.000000 -1.000000 2.500000 49.364000 21.872338 40.393750 +18622 2 0.000000 -1 2.500000 49.364000 21.872338 40.393750 18623 2 0.000000 1 2.500000 51.660000 17.895549 40.393750 18624 2 0.000000 -1 2.500000 51.660000 17.895549 40.393750 18625 2 0.000000 1 2.500000 53.956000 19.221145 43.906250 @@ -18643,7 +18643,7 @@ Atoms 18627 2 0.000000 1 2.500000 56.252000 23.197934 43.906250 18628 2 0.000000 -1 2.500000 56.252000 23.197934 43.906250 18629 2 0.000000 1 2.500000 49.364000 21.872338 47.418750 -18630 2 0.000000 -1.000000 2.500000 49.364000 21.872338 47.418750 +18630 2 0.000000 -1 2.500000 49.364000 21.872338 47.418750 18631 2 0.000000 1 2.500000 51.660000 17.895549 47.418750 18632 2 0.000000 -1 2.500000 51.660000 17.895549 47.418750 18633 2 0.000000 1 2.500000 53.956000 19.221145 50.931250 @@ -18651,7 +18651,7 @@ Atoms 18635 2 0.000000 1 2.500000 56.252000 23.197934 50.931250 18636 2 0.000000 -1 2.500000 56.252000 23.197934 50.931250 18637 2 0.000000 1 2.500000 49.364000 21.872338 54.443750 -18638 2 0.000000 -1.000000 2.500000 49.364000 21.872338 54.443750 +18638 2 0.000000 -1 2.500000 49.364000 21.872338 54.443750 18639 2 0.000000 1 2.500000 51.660000 17.895549 54.443750 18640 2 0.000000 -1 2.500000 51.660000 17.895549 54.443750 18641 2 0.000000 1 2.500000 53.956000 19.221145 57.956250 @@ -18659,7 +18659,7 @@ Atoms 18643 2 0.000000 1 2.500000 56.252000 23.197934 57.956250 18644 2 0.000000 -1 2.500000 56.252000 23.197934 57.956250 18645 2 0.000000 1 2.500000 49.364000 21.872338 61.468750 -18646 2 0.000000 -1.000000 2.500000 49.364000 21.872338 61.468750 +18646 2 0.000000 -1 2.500000 49.364000 21.872338 61.468750 18647 2 0.000000 1 2.500000 51.660000 17.895549 61.468750 18648 2 0.000000 -1 2.500000 51.660000 17.895549 61.468750 18649 2 0.000000 1 2.500000 53.956000 27.174722 1.756250 @@ -18667,7 +18667,7 @@ Atoms 18651 2 0.000000 1 2.500000 56.252000 31.151511 1.756250 18652 2 0.000000 -1 2.500000 56.252000 31.151511 1.756250 18653 2 0.000000 1 2.500000 49.364000 29.825915 5.268750 -18654 2 0.000000 -1.000000 2.500000 49.364000 29.825915 5.268750 +18654 2 0.000000 -1 2.500000 49.364000 29.825915 5.268750 18655 2 0.000000 1 2.500000 51.660000 25.849126 5.268750 18656 2 0.000000 -1 2.500000 51.660000 25.849126 5.268750 18657 2 0.000000 1 2.500000 53.956000 27.174722 8.781250 @@ -18675,7 +18675,7 @@ Atoms 18659 2 0.000000 1 2.500000 56.252000 31.151511 8.781250 18660 2 0.000000 -1 2.500000 56.252000 31.151511 8.781250 18661 2 0.000000 1 2.500000 49.364000 29.825915 12.293750 -18662 2 0.000000 -1.000000 2.500000 49.364000 29.825915 12.293750 +18662 2 0.000000 -1 2.500000 49.364000 29.825915 12.293750 18663 2 0.000000 1 2.500000 51.660000 25.849126 12.293750 18664 2 0.000000 -1 2.500000 51.660000 25.849126 12.293750 18665 2 0.000000 1 2.500000 53.956000 27.174722 15.806250 @@ -18683,7 +18683,7 @@ Atoms 18667 2 0.000000 1 2.500000 56.252000 31.151511 15.806250 18668 2 0.000000 -1 2.500000 56.252000 31.151511 15.806250 18669 2 0.000000 1 2.500000 49.364000 29.825915 19.318750 -18670 2 0.000000 -1.000000 2.500000 49.364000 29.825915 19.318750 +18670 2 0.000000 -1 2.500000 49.364000 29.825915 19.318750 18671 2 0.000000 1 2.500000 51.660000 25.849126 19.318750 18672 2 0.000000 -1 2.500000 51.660000 25.849126 19.318750 18673 2 0.000000 1 2.500000 53.956000 27.174722 22.831250 @@ -18691,7 +18691,7 @@ Atoms 18675 2 0.000000 1 2.500000 56.252000 31.151511 22.831250 18676 2 0.000000 -1 2.500000 56.252000 31.151511 22.831250 18677 2 0.000000 1 2.500000 49.364000 29.825915 26.343750 -18678 2 0.000000 -1.000000 2.500000 49.364000 29.825915 26.343750 +18678 2 0.000000 -1 2.500000 49.364000 29.825915 26.343750 18679 2 0.000000 1 2.500000 51.660000 25.849126 26.343750 18680 2 0.000000 -1 2.500000 51.660000 25.849126 26.343750 18681 2 0.000000 1 2.500000 53.956000 27.174722 29.856250 @@ -18699,7 +18699,7 @@ Atoms 18683 2 0.000000 1 2.500000 56.252000 31.151511 29.856250 18684 2 0.000000 -1 2.500000 56.252000 31.151511 29.856250 18685 2 0.000000 1 2.500000 49.364000 29.825915 33.368750 -18686 2 0.000000 -1.000000 2.500000 49.364000 29.825915 33.368750 +18686 2 0.000000 -1 2.500000 49.364000 29.825915 33.368750 18687 2 0.000000 1 2.500000 51.660000 25.849126 33.368750 18688 2 0.000000 -1 2.500000 51.660000 25.849126 33.368750 18689 2 0.000000 1 2.500000 53.956000 27.174722 36.881250 @@ -18707,7 +18707,7 @@ Atoms 18691 2 0.000000 1 2.500000 56.252000 31.151511 36.881250 18692 2 0.000000 -1 2.500000 56.252000 31.151511 36.881250 18693 2 0.000000 1 2.500000 49.364000 29.825915 40.393750 -18694 2 0.000000 -1.000000 2.500000 49.364000 29.825915 40.393750 +18694 2 0.000000 -1 2.500000 49.364000 29.825915 40.393750 18695 2 0.000000 1 2.500000 51.660000 25.849126 40.393750 18696 2 0.000000 -1 2.500000 51.660000 25.849126 40.393750 18697 2 0.000000 1 2.500000 53.956000 27.174722 43.906250 @@ -18715,7 +18715,7 @@ Atoms 18699 2 0.000000 1 2.500000 56.252000 31.151511 43.906250 18700 2 0.000000 -1 2.500000 56.252000 31.151511 43.906250 18701 2 0.000000 1 2.500000 49.364000 29.825915 47.418750 -18702 2 0.000000 -1.000000 2.500000 49.364000 29.825915 47.418750 +18702 2 0.000000 -1 2.500000 49.364000 29.825915 47.418750 18703 2 0.000000 1 2.500000 51.660000 25.849126 47.418750 18704 2 0.000000 -1 2.500000 51.660000 25.849126 47.418750 18705 2 0.000000 1 2.500000 53.956000 27.174722 50.931250 @@ -18723,7 +18723,7 @@ Atoms 18707 2 0.000000 1 2.500000 56.252000 31.151511 50.931250 18708 2 0.000000 -1 2.500000 56.252000 31.151511 50.931250 18709 2 0.000000 1 2.500000 49.364000 29.825915 54.443750 -18710 2 0.000000 -1.000000 2.500000 49.364000 29.825915 54.443750 +18710 2 0.000000 -1 2.500000 49.364000 29.825915 54.443750 18711 2 0.000000 1 2.500000 51.660000 25.849126 54.443750 18712 2 0.000000 -1 2.500000 51.660000 25.849126 54.443750 18713 2 0.000000 1 2.500000 53.956000 27.174722 57.956250 @@ -18731,7 +18731,7 @@ Atoms 18715 2 0.000000 1 2.500000 56.252000 31.151511 57.956250 18716 2 0.000000 -1 2.500000 56.252000 31.151511 57.956250 18717 2 0.000000 1 2.500000 49.364000 29.825915 61.468750 -18718 2 0.000000 -1.000000 2.500000 49.364000 29.825915 61.468750 +18718 2 0.000000 -1 2.500000 49.364000 29.825915 61.468750 18719 2 0.000000 1 2.500000 51.660000 25.849126 61.468750 18720 2 0.000000 -1 2.500000 51.660000 25.849126 61.468750 18721 2 0.000000 1 2.500000 53.956000 35.128300 1.756250 @@ -18739,7 +18739,7 @@ Atoms 18723 2 0.000000 1 2.500000 56.252000 39.105088 1.756250 18724 2 0.000000 -1 2.500000 56.252000 39.105088 1.756250 18725 2 0.000000 1 2.500000 49.364000 37.779492 5.268750 -18726 2 0.000000 -1.000000 2.500000 49.364000 37.779492 5.268750 +18726 2 0.000000 -1 2.500000 49.364000 37.779492 5.268750 18727 2 0.000000 1 2.500000 51.660000 33.802704 5.268750 18728 2 0.000000 -1 2.500000 51.660000 33.802704 5.268750 18729 2 0.000000 1 2.500000 53.956000 35.128300 8.781250 @@ -18747,7 +18747,7 @@ Atoms 18731 2 0.000000 1 2.500000 56.252000 39.105088 8.781250 18732 2 0.000000 -1 2.500000 56.252000 39.105088 8.781250 18733 2 0.000000 1 2.500000 49.364000 37.779492 12.293750 -18734 2 0.000000 -1.000000 2.500000 49.364000 37.779492 12.293750 +18734 2 0.000000 -1 2.500000 49.364000 37.779492 12.293750 18735 2 0.000000 1 2.500000 51.660000 33.802704 12.293750 18736 2 0.000000 -1 2.500000 51.660000 33.802704 12.293750 18737 2 0.000000 1 2.500000 53.956000 35.128300 15.806250 @@ -18755,7 +18755,7 @@ Atoms 18739 2 0.000000 1 2.500000 56.252000 39.105088 15.806250 18740 2 0.000000 -1 2.500000 56.252000 39.105088 15.806250 18741 2 0.000000 1 2.500000 49.364000 37.779492 19.318750 -18742 2 0.000000 -1.000000 2.500000 49.364000 37.779492 19.318750 +18742 2 0.000000 -1 2.500000 49.364000 37.779492 19.318750 18743 2 0.000000 1 2.500000 51.660000 33.802704 19.318750 18744 2 0.000000 -1 2.500000 51.660000 33.802704 19.318750 18745 2 0.000000 1 2.500000 53.956000 35.128300 22.831250 @@ -18763,7 +18763,7 @@ Atoms 18747 2 0.000000 1 2.500000 56.252000 39.105088 22.831250 18748 2 0.000000 -1 2.500000 56.252000 39.105088 22.831250 18749 2 0.000000 1 2.500000 49.364000 37.779492 26.343750 -18750 2 0.000000 -1.000000 2.500000 49.364000 37.779492 26.343750 +18750 2 0.000000 -1 2.500000 49.364000 37.779492 26.343750 18751 2 0.000000 1 2.500000 51.660000 33.802704 26.343750 18752 2 0.000000 -1 2.500000 51.660000 33.802704 26.343750 18753 2 0.000000 1 2.500000 53.956000 35.128300 29.856250 @@ -18771,7 +18771,7 @@ Atoms 18755 2 0.000000 1 2.500000 56.252000 39.105088 29.856250 18756 2 0.000000 -1 2.500000 56.252000 39.105088 29.856250 18757 2 0.000000 1 2.500000 49.364000 37.779492 33.368750 -18758 2 0.000000 -1.000000 2.500000 49.364000 37.779492 33.368750 +18758 2 0.000000 -1 2.500000 49.364000 37.779492 33.368750 18759 2 0.000000 1 2.500000 51.660000 33.802704 33.368750 18760 2 0.000000 -1 2.500000 51.660000 33.802704 33.368750 18761 2 0.000000 1 2.500000 53.956000 35.128300 36.881250 @@ -18779,7 +18779,7 @@ Atoms 18763 2 0.000000 1 2.500000 56.252000 39.105088 36.881250 18764 2 0.000000 -1 2.500000 56.252000 39.105088 36.881250 18765 2 0.000000 1 2.500000 49.364000 37.779492 40.393750 -18766 2 0.000000 -1.000000 2.500000 49.364000 37.779492 40.393750 +18766 2 0.000000 -1 2.500000 49.364000 37.779492 40.393750 18767 2 0.000000 1 2.500000 51.660000 33.802704 40.393750 18768 2 0.000000 -1 2.500000 51.660000 33.802704 40.393750 18769 2 0.000000 1 2.500000 53.956000 35.128300 43.906250 @@ -18787,7 +18787,7 @@ Atoms 18771 2 0.000000 1 2.500000 56.252000 39.105088 43.906250 18772 2 0.000000 -1 2.500000 56.252000 39.105088 43.906250 18773 2 0.000000 1 2.500000 49.364000 37.779492 47.418750 -18774 2 0.000000 -1.000000 2.500000 49.364000 37.779492 47.418750 +18774 2 0.000000 -1 2.500000 49.364000 37.779492 47.418750 18775 2 0.000000 1 2.500000 51.660000 33.802704 47.418750 18776 2 0.000000 -1 2.500000 51.660000 33.802704 47.418750 18777 2 0.000000 1 2.500000 53.956000 35.128300 50.931250 @@ -18795,7 +18795,7 @@ Atoms 18779 2 0.000000 1 2.500000 56.252000 39.105088 50.931250 18780 2 0.000000 -1 2.500000 56.252000 39.105088 50.931250 18781 2 0.000000 1 2.500000 49.364000 37.779492 54.443750 -18782 2 0.000000 -1.000000 2.500000 49.364000 37.779492 54.443750 +18782 2 0.000000 -1 2.500000 49.364000 37.779492 54.443750 18783 2 0.000000 1 2.500000 51.660000 33.802704 54.443750 18784 2 0.000000 -1 2.500000 51.660000 33.802704 54.443750 18785 2 0.000000 1 2.500000 53.956000 35.128300 57.956250 @@ -18803,7 +18803,7 @@ Atoms 18787 2 0.000000 1 2.500000 56.252000 39.105088 57.956250 18788 2 0.000000 -1 2.500000 56.252000 39.105088 57.956250 18789 2 0.000000 1 2.500000 49.364000 37.779492 61.468750 -18790 2 0.000000 -1.000000 2.500000 49.364000 37.779492 61.468750 +18790 2 0.000000 -1 2.500000 49.364000 37.779492 61.468750 18791 2 0.000000 1 2.500000 51.660000 33.802704 61.468750 18792 2 0.000000 -1 2.500000 51.660000 33.802704 61.468750 18793 2 0.000000 1 2.500000 53.956000 43.081877 1.756250 @@ -18811,7 +18811,7 @@ Atoms 18795 2 0.000000 1 2.500000 56.252000 47.058666 1.756250 18796 2 0.000000 -1 2.500000 56.252000 47.058666 1.756250 18797 2 0.000000 1 2.500000 49.364000 45.733070 5.268750 -18798 2 0.000000 -1.000000 2.500000 49.364000 45.733070 5.268750 +18798 2 0.000000 -1 2.500000 49.364000 45.733070 5.268750 18799 2 0.000000 1 2.500000 51.660000 41.756281 5.268750 18800 2 0.000000 -1 2.500000 51.660000 41.756281 5.268750 18801 2 0.000000 1 2.500000 53.956000 43.081877 8.781250 @@ -18819,7 +18819,7 @@ Atoms 18803 2 0.000000 1 2.500000 56.252000 47.058666 8.781250 18804 2 0.000000 -1 2.500000 56.252000 47.058666 8.781250 18805 2 0.000000 1 2.500000 49.364000 45.733070 12.293750 -18806 2 0.000000 -1.000000 2.500000 49.364000 45.733070 12.293750 +18806 2 0.000000 -1 2.500000 49.364000 45.733070 12.293750 18807 2 0.000000 1 2.500000 51.660000 41.756281 12.293750 18808 2 0.000000 -1 2.500000 51.660000 41.756281 12.293750 18809 2 0.000000 1 2.500000 53.956000 43.081877 15.806250 @@ -18827,7 +18827,7 @@ Atoms 18811 2 0.000000 1 2.500000 56.252000 47.058666 15.806250 18812 2 0.000000 -1 2.500000 56.252000 47.058666 15.806250 18813 2 0.000000 1 2.500000 49.364000 45.733070 19.318750 -18814 2 0.000000 -1.000000 2.500000 49.364000 45.733070 19.318750 +18814 2 0.000000 -1 2.500000 49.364000 45.733070 19.318750 18815 2 0.000000 1 2.500000 51.660000 41.756281 19.318750 18816 2 0.000000 -1 2.500000 51.660000 41.756281 19.318750 18817 2 0.000000 1 2.500000 53.956000 43.081877 22.831250 @@ -18835,7 +18835,7 @@ Atoms 18819 2 0.000000 1 2.500000 56.252000 47.058666 22.831250 18820 2 0.000000 -1 2.500000 56.252000 47.058666 22.831250 18821 2 0.000000 1 2.500000 49.364000 45.733070 26.343750 -18822 2 0.000000 -1.000000 2.500000 49.364000 45.733070 26.343750 +18822 2 0.000000 -1 2.500000 49.364000 45.733070 26.343750 18823 2 0.000000 1 2.500000 51.660000 41.756281 26.343750 18824 2 0.000000 -1 2.500000 51.660000 41.756281 26.343750 18825 2 0.000000 1 2.500000 53.956000 43.081877 29.856250 @@ -18843,7 +18843,7 @@ Atoms 18827 2 0.000000 1 2.500000 56.252000 47.058666 29.856250 18828 2 0.000000 -1 2.500000 56.252000 47.058666 29.856250 18829 2 0.000000 1 2.500000 49.364000 45.733070 33.368750 -18830 2 0.000000 -1.000000 2.500000 49.364000 45.733070 33.368750 +18830 2 0.000000 -1 2.500000 49.364000 45.733070 33.368750 18831 2 0.000000 1 2.500000 51.660000 41.756281 33.368750 18832 2 0.000000 -1 2.500000 51.660000 41.756281 33.368750 18833 2 0.000000 1 2.500000 53.956000 43.081877 36.881250 @@ -18851,7 +18851,7 @@ Atoms 18835 2 0.000000 1 2.500000 56.252000 47.058666 36.881250 18836 2 0.000000 -1 2.500000 56.252000 47.058666 36.881250 18837 2 0.000000 1 2.500000 49.364000 45.733070 40.393750 -18838 2 0.000000 -1.000000 2.500000 49.364000 45.733070 40.393750 +18838 2 0.000000 -1 2.500000 49.364000 45.733070 40.393750 18839 2 0.000000 1 2.500000 51.660000 41.756281 40.393750 18840 2 0.000000 -1 2.500000 51.660000 41.756281 40.393750 18841 2 0.000000 1 2.500000 53.956000 43.081877 43.906250 @@ -18859,7 +18859,7 @@ Atoms 18843 2 0.000000 1 2.500000 56.252000 47.058666 43.906250 18844 2 0.000000 -1 2.500000 56.252000 47.058666 43.906250 18845 2 0.000000 1 2.500000 49.364000 45.733070 47.418750 -18846 2 0.000000 -1.000000 2.500000 49.364000 45.733070 47.418750 +18846 2 0.000000 -1 2.500000 49.364000 45.733070 47.418750 18847 2 0.000000 1 2.500000 51.660000 41.756281 47.418750 18848 2 0.000000 -1 2.500000 51.660000 41.756281 47.418750 18849 2 0.000000 1 2.500000 53.956000 43.081877 50.931250 @@ -18867,7 +18867,7 @@ Atoms 18851 2 0.000000 1 2.500000 56.252000 47.058666 50.931250 18852 2 0.000000 -1 2.500000 56.252000 47.058666 50.931250 18853 2 0.000000 1 2.500000 49.364000 45.733070 54.443750 -18854 2 0.000000 -1.000000 2.500000 49.364000 45.733070 54.443750 +18854 2 0.000000 -1 2.500000 49.364000 45.733070 54.443750 18855 2 0.000000 1 2.500000 51.660000 41.756281 54.443750 18856 2 0.000000 -1 2.500000 51.660000 41.756281 54.443750 18857 2 0.000000 1 2.500000 53.956000 43.081877 57.956250 @@ -18875,7 +18875,7 @@ Atoms 18859 2 0.000000 1 2.500000 56.252000 47.058666 57.956250 18860 2 0.000000 -1 2.500000 56.252000 47.058666 57.956250 18861 2 0.000000 1 2.500000 49.364000 45.733070 61.468750 -18862 2 0.000000 -1.000000 2.500000 49.364000 45.733070 61.468750 +18862 2 0.000000 -1 2.500000 49.364000 45.733070 61.468750 18863 2 0.000000 1 2.500000 51.660000 41.756281 61.468750 18864 2 0.000000 -1 2.500000 51.660000 41.756281 61.468750 18865 2 0.000000 1 2.500000 53.956000 51.035454 1.756250 @@ -18883,7 +18883,7 @@ Atoms 18867 2 0.000000 1 2.500000 56.252000 55.012243 1.756250 18868 2 0.000000 -1 2.500000 56.252000 55.012243 1.756250 18869 2 0.000000 1 2.500000 49.364000 53.686647 5.268750 -18870 2 0.000000 -1.000000 2.500000 49.364000 53.686647 5.268750 +18870 2 0.000000 -1 2.500000 49.364000 53.686647 5.268750 18871 2 0.000000 1 2.500000 51.660000 49.709858 5.268750 18872 2 0.000000 -1 2.500000 51.660000 49.709858 5.268750 18873 2 0.000000 1 2.500000 53.956000 51.035454 8.781250 @@ -18891,7 +18891,7 @@ Atoms 18875 2 0.000000 1 2.500000 56.252000 55.012243 8.781250 18876 2 0.000000 -1 2.500000 56.252000 55.012243 8.781250 18877 2 0.000000 1 2.500000 49.364000 53.686647 12.293750 -18878 2 0.000000 -1.000000 2.500000 49.364000 53.686647 12.293750 +18878 2 0.000000 -1 2.500000 49.364000 53.686647 12.293750 18879 2 0.000000 1 2.500000 51.660000 49.709858 12.293750 18880 2 0.000000 -1 2.500000 51.660000 49.709858 12.293750 18881 2 0.000000 1 2.500000 53.956000 51.035454 15.806250 @@ -18899,7 +18899,7 @@ Atoms 18883 2 0.000000 1 2.500000 56.252000 55.012243 15.806250 18884 2 0.000000 -1 2.500000 56.252000 55.012243 15.806250 18885 2 0.000000 1 2.500000 49.364000 53.686647 19.318750 -18886 2 0.000000 -1.000000 2.500000 49.364000 53.686647 19.318750 +18886 2 0.000000 -1 2.500000 49.364000 53.686647 19.318750 18887 2 0.000000 1 2.500000 51.660000 49.709858 19.318750 18888 2 0.000000 -1 2.500000 51.660000 49.709858 19.318750 18889 2 0.000000 1 2.500000 53.956000 51.035454 22.831250 @@ -18907,7 +18907,7 @@ Atoms 18891 2 0.000000 1 2.500000 56.252000 55.012243 22.831250 18892 2 0.000000 -1 2.500000 56.252000 55.012243 22.831250 18893 2 0.000000 1 2.500000 49.364000 53.686647 26.343750 -18894 2 0.000000 -1.000000 2.500000 49.364000 53.686647 26.343750 +18894 2 0.000000 -1 2.500000 49.364000 53.686647 26.343750 18895 2 0.000000 1 2.500000 51.660000 49.709858 26.343750 18896 2 0.000000 -1 2.500000 51.660000 49.709858 26.343750 18897 2 0.000000 1 2.500000 53.956000 51.035454 29.856250 @@ -18915,7 +18915,7 @@ Atoms 18899 2 0.000000 1 2.500000 56.252000 55.012243 29.856250 18900 2 0.000000 -1 2.500000 56.252000 55.012243 29.856250 18901 2 0.000000 1 2.500000 49.364000 53.686647 33.368750 -18902 2 0.000000 -1.000000 2.500000 49.364000 53.686647 33.368750 +18902 2 0.000000 -1 2.500000 49.364000 53.686647 33.368750 18903 2 0.000000 1 2.500000 51.660000 49.709858 33.368750 18904 2 0.000000 -1 2.500000 51.660000 49.709858 33.368750 18905 2 0.000000 1 2.500000 53.956000 51.035454 36.881250 @@ -18923,7 +18923,7 @@ Atoms 18907 2 0.000000 1 2.500000 56.252000 55.012243 36.881250 18908 2 0.000000 -1 2.500000 56.252000 55.012243 36.881250 18909 2 0.000000 1 2.500000 49.364000 53.686647 40.393750 -18910 2 0.000000 -1.000000 2.500000 49.364000 53.686647 40.393750 +18910 2 0.000000 -1 2.500000 49.364000 53.686647 40.393750 18911 2 0.000000 1 2.500000 51.660000 49.709858 40.393750 18912 2 0.000000 -1 2.500000 51.660000 49.709858 40.393750 18913 2 0.000000 1 2.500000 53.956000 51.035454 43.906250 @@ -18931,7 +18931,7 @@ Atoms 18915 2 0.000000 1 2.500000 56.252000 55.012243 43.906250 18916 2 0.000000 -1 2.500000 56.252000 55.012243 43.906250 18917 2 0.000000 1 2.500000 49.364000 53.686647 47.418750 -18918 2 0.000000 -1.000000 2.500000 49.364000 53.686647 47.418750 +18918 2 0.000000 -1 2.500000 49.364000 53.686647 47.418750 18919 2 0.000000 1 2.500000 51.660000 49.709858 47.418750 18920 2 0.000000 -1 2.500000 51.660000 49.709858 47.418750 18921 2 0.000000 1 2.500000 53.956000 51.035454 50.931250 @@ -18939,7 +18939,7 @@ Atoms 18923 2 0.000000 1 2.500000 56.252000 55.012243 50.931250 18924 2 0.000000 -1 2.500000 56.252000 55.012243 50.931250 18925 2 0.000000 1 2.500000 49.364000 53.686647 54.443750 -18926 2 0.000000 -1.000000 2.500000 49.364000 53.686647 54.443750 +18926 2 0.000000 -1 2.500000 49.364000 53.686647 54.443750 18927 2 0.000000 1 2.500000 51.660000 49.709858 54.443750 18928 2 0.000000 -1 2.500000 51.660000 49.709858 54.443750 18929 2 0.000000 1 2.500000 53.956000 51.035454 57.956250 @@ -18947,7 +18947,7 @@ Atoms 18931 2 0.000000 1 2.500000 56.252000 55.012243 57.956250 18932 2 0.000000 -1 2.500000 56.252000 55.012243 57.956250 18933 2 0.000000 1 2.500000 49.364000 53.686647 61.468750 -18934 2 0.000000 -1.000000 2.500000 49.364000 53.686647 61.468750 +18934 2 0.000000 -1 2.500000 49.364000 53.686647 61.468750 18935 2 0.000000 1 2.500000 51.660000 49.709858 61.468750 18936 2 0.000000 -1 2.500000 51.660000 49.709858 61.468750 18937 2 0.000000 1 2.500000 53.956000 58.989032 1.756250 @@ -18955,7 +18955,7 @@ Atoms 18939 2 0.000000 1 2.500000 56.252000 62.965820 1.756250 18940 2 0.000000 -1 2.500000 56.252000 62.965820 1.756250 18941 2 0.000000 1 2.500000 49.364000 61.640224 5.268750 -18942 2 0.000000 -1.000000 2.500000 49.364000 61.640224 5.268750 +18942 2 0.000000 -1 2.500000 49.364000 61.640224 5.268750 18943 2 0.000000 1 2.500000 51.660000 57.663435 5.268750 18944 2 0.000000 -1 2.500000 51.660000 57.663435 5.268750 18945 2 0.000000 1 2.500000 53.956000 58.989032 8.781250 @@ -18963,7 +18963,7 @@ Atoms 18947 2 0.000000 1 2.500000 56.252000 62.965820 8.781250 18948 2 0.000000 -1 2.500000 56.252000 62.965820 8.781250 18949 2 0.000000 1 2.500000 49.364000 61.640224 12.293750 -18950 2 0.000000 -1.000000 2.500000 49.364000 61.640224 12.293750 +18950 2 0.000000 -1 2.500000 49.364000 61.640224 12.293750 18951 2 0.000000 1 2.500000 51.660000 57.663435 12.293750 18952 2 0.000000 -1 2.500000 51.660000 57.663435 12.293750 18953 2 0.000000 1 2.500000 53.956000 58.989032 15.806250 @@ -18971,7 +18971,7 @@ Atoms 18955 2 0.000000 1 2.500000 56.252000 62.965820 15.806250 18956 2 0.000000 -1 2.500000 56.252000 62.965820 15.806250 18957 2 0.000000 1 2.500000 49.364000 61.640224 19.318750 -18958 2 0.000000 -1.000000 2.500000 49.364000 61.640224 19.318750 +18958 2 0.000000 -1 2.500000 49.364000 61.640224 19.318750 18959 2 0.000000 1 2.500000 51.660000 57.663435 19.318750 18960 2 0.000000 -1 2.500000 51.660000 57.663435 19.318750 18961 2 0.000000 1 2.500000 53.956000 58.989032 22.831250 @@ -18979,7 +18979,7 @@ Atoms 18963 2 0.000000 1 2.500000 56.252000 62.965820 22.831250 18964 2 0.000000 -1 2.500000 56.252000 62.965820 22.831250 18965 2 0.000000 1 2.500000 49.364000 61.640224 26.343750 -18966 2 0.000000 -1.000000 2.500000 49.364000 61.640224 26.343750 +18966 2 0.000000 -1 2.500000 49.364000 61.640224 26.343750 18967 2 0.000000 1 2.500000 51.660000 57.663435 26.343750 18968 2 0.000000 -1 2.500000 51.660000 57.663435 26.343750 18969 2 0.000000 1 2.500000 53.956000 58.989032 29.856250 @@ -18987,7 +18987,7 @@ Atoms 18971 2 0.000000 1 2.500000 56.252000 62.965820 29.856250 18972 2 0.000000 -1 2.500000 56.252000 62.965820 29.856250 18973 2 0.000000 1 2.500000 49.364000 61.640224 33.368750 -18974 2 0.000000 -1.000000 2.500000 49.364000 61.640224 33.368750 +18974 2 0.000000 -1 2.500000 49.364000 61.640224 33.368750 18975 2 0.000000 1 2.500000 51.660000 57.663435 33.368750 18976 2 0.000000 -1 2.500000 51.660000 57.663435 33.368750 18977 2 0.000000 1 2.500000 53.956000 58.989032 36.881250 @@ -18995,7 +18995,7 @@ Atoms 18979 2 0.000000 1 2.500000 56.252000 62.965820 36.881250 18980 2 0.000000 -1 2.500000 56.252000 62.965820 36.881250 18981 2 0.000000 1 2.500000 49.364000 61.640224 40.393750 -18982 2 0.000000 -1.000000 2.500000 49.364000 61.640224 40.393750 +18982 2 0.000000 -1 2.500000 49.364000 61.640224 40.393750 18983 2 0.000000 1 2.500000 51.660000 57.663435 40.393750 18984 2 0.000000 -1 2.500000 51.660000 57.663435 40.393750 18985 2 0.000000 1 2.500000 53.956000 58.989032 43.906250 @@ -19003,7 +19003,7 @@ Atoms 18987 2 0.000000 1 2.500000 56.252000 62.965820 43.906250 18988 2 0.000000 -1 2.500000 56.252000 62.965820 43.906250 18989 2 0.000000 1 2.500000 49.364000 61.640224 47.418750 -18990 2 0.000000 -1.000000 2.500000 49.364000 61.640224 47.418750 +18990 2 0.000000 -1 2.500000 49.364000 61.640224 47.418750 18991 2 0.000000 1 2.500000 51.660000 57.663435 47.418750 18992 2 0.000000 -1 2.500000 51.660000 57.663435 47.418750 18993 2 0.000000 1 2.500000 53.956000 58.989032 50.931250 @@ -19011,7 +19011,7 @@ Atoms 18995 2 0.000000 1 2.500000 56.252000 62.965820 50.931250 18996 2 0.000000 -1 2.500000 56.252000 62.965820 50.931250 18997 2 0.000000 1 2.500000 49.364000 61.640224 54.443750 -18998 2 0.000000 -1.000000 2.500000 49.364000 61.640224 54.443750 +18998 2 0.000000 -1 2.500000 49.364000 61.640224 54.443750 18999 2 0.000000 1 2.500000 51.660000 57.663435 54.443750 19000 2 0.000000 -1 2.500000 51.660000 57.663435 54.443750 19001 2 0.000000 1 2.500000 53.956000 58.989032 57.956250 @@ -19019,7 +19019,7 @@ Atoms 19003 2 0.000000 1 2.500000 56.252000 62.965820 57.956250 19004 2 0.000000 -1 2.500000 56.252000 62.965820 57.956250 19005 2 0.000000 1 2.500000 49.364000 61.640224 61.468750 -19006 2 0.000000 -1.000000 2.500000 49.364000 61.640224 61.468750 +19006 2 0.000000 -1 2.500000 49.364000 61.640224 61.468750 19007 2 0.000000 1 2.500000 51.660000 57.663435 61.468750 19008 2 0.000000 -1 2.500000 51.660000 57.663435 61.468750 19009 2 0.000000 1 2.500000 58.548000 3.313991 1.756250 @@ -19027,7 +19027,7 @@ Atoms 19011 2 0.000000 1 2.500000 60.844000 7.290779 1.756250 19012 2 0.000000 -1 2.500000 60.844000 7.290779 1.756250 19013 2 0.000000 1 2.500000 53.956000 5.965183 5.268750 -19014 2 0.000000 -1.000000 2.500000 53.956000 5.965183 5.268750 +19014 2 0.000000 -1 2.500000 53.956000 5.965183 5.268750 19015 2 0.000000 1 2.500000 56.252000 1.988394 5.268750 19016 2 0.000000 -1 2.500000 56.252000 1.988394 5.268750 19017 2 0.000000 1 2.500000 58.548000 3.313991 8.781250 @@ -19035,7 +19035,7 @@ Atoms 19019 2 0.000000 1 2.500000 60.844000 7.290779 8.781250 19020 2 0.000000 -1 2.500000 60.844000 7.290779 8.781250 19021 2 0.000000 1 2.500000 53.956000 5.965183 12.293750 -19022 2 0.000000 -1.000000 2.500000 53.956000 5.965183 12.293750 +19022 2 0.000000 -1 2.500000 53.956000 5.965183 12.293750 19023 2 0.000000 1 2.500000 56.252000 1.988394 12.293750 19024 2 0.000000 -1 2.500000 56.252000 1.988394 12.293750 19025 2 0.000000 1 2.500000 58.548000 3.313991 15.806250 @@ -19043,7 +19043,7 @@ Atoms 19027 2 0.000000 1 2.500000 60.844000 7.290779 15.806250 19028 2 0.000000 -1 2.500000 60.844000 7.290779 15.806250 19029 2 0.000000 1 2.500000 53.956000 5.965183 19.318750 -19030 2 0.000000 -1.000000 2.500000 53.956000 5.965183 19.318750 +19030 2 0.000000 -1 2.500000 53.956000 5.965183 19.318750 19031 2 0.000000 1 2.500000 56.252000 1.988394 19.318750 19032 2 0.000000 -1 2.500000 56.252000 1.988394 19.318750 19033 2 0.000000 1 2.500000 58.548000 3.313991 22.831250 @@ -19051,7 +19051,7 @@ Atoms 19035 2 0.000000 1 2.500000 60.844000 7.290779 22.831250 19036 2 0.000000 -1 2.500000 60.844000 7.290779 22.831250 19037 2 0.000000 1 2.500000 53.956000 5.965183 26.343750 -19038 2 0.000000 -1.000000 2.500000 53.956000 5.965183 26.343750 +19038 2 0.000000 -1 2.500000 53.956000 5.965183 26.343750 19039 2 0.000000 1 2.500000 56.252000 1.988394 26.343750 19040 2 0.000000 -1 2.500000 56.252000 1.988394 26.343750 19041 2 0.000000 1 2.500000 58.548000 3.313991 29.856250 @@ -19059,7 +19059,7 @@ Atoms 19043 2 0.000000 1 2.500000 60.844000 7.290779 29.856250 19044 2 0.000000 -1 2.500000 60.844000 7.290779 29.856250 19045 2 0.000000 1 2.500000 53.956000 5.965183 33.368750 -19046 2 0.000000 -1.000000 2.500000 53.956000 5.965183 33.368750 +19046 2 0.000000 -1 2.500000 53.956000 5.965183 33.368750 19047 2 0.000000 1 2.500000 56.252000 1.988394 33.368750 19048 2 0.000000 -1 2.500000 56.252000 1.988394 33.368750 19049 2 0.000000 1 2.500000 58.548000 3.313991 36.881250 @@ -19067,7 +19067,7 @@ Atoms 19051 2 0.000000 1 2.500000 60.844000 7.290779 36.881250 19052 2 0.000000 -1 2.500000 60.844000 7.290779 36.881250 19053 2 0.000000 1 2.500000 53.956000 5.965183 40.393750 -19054 2 0.000000 -1.000000 2.500000 53.956000 5.965183 40.393750 +19054 2 0.000000 -1 2.500000 53.956000 5.965183 40.393750 19055 2 0.000000 1 2.500000 56.252000 1.988394 40.393750 19056 2 0.000000 -1 2.500000 56.252000 1.988394 40.393750 19057 2 0.000000 1 2.500000 58.548000 3.313991 43.906250 @@ -19075,7 +19075,7 @@ Atoms 19059 2 0.000000 1 2.500000 60.844000 7.290779 43.906250 19060 2 0.000000 -1 2.500000 60.844000 7.290779 43.906250 19061 2 0.000000 1 2.500000 53.956000 5.965183 47.418750 -19062 2 0.000000 -1.000000 2.500000 53.956000 5.965183 47.418750 +19062 2 0.000000 -1 2.500000 53.956000 5.965183 47.418750 19063 2 0.000000 1 2.500000 56.252000 1.988394 47.418750 19064 2 0.000000 -1 2.500000 56.252000 1.988394 47.418750 19065 2 0.000000 1 2.500000 58.548000 3.313991 50.931250 @@ -19083,7 +19083,7 @@ Atoms 19067 2 0.000000 1 2.500000 60.844000 7.290779 50.931250 19068 2 0.000000 -1 2.500000 60.844000 7.290779 50.931250 19069 2 0.000000 1 2.500000 53.956000 5.965183 54.443750 -19070 2 0.000000 -1.000000 2.500000 53.956000 5.965183 54.443750 +19070 2 0.000000 -1 2.500000 53.956000 5.965183 54.443750 19071 2 0.000000 1 2.500000 56.252000 1.988394 54.443750 19072 2 0.000000 -1 2.500000 56.252000 1.988394 54.443750 19073 2 0.000000 1 2.500000 58.548000 3.313991 57.956250 @@ -19091,7 +19091,7 @@ Atoms 19075 2 0.000000 1 2.500000 60.844000 7.290779 57.956250 19076 2 0.000000 -1 2.500000 60.844000 7.290779 57.956250 19077 2 0.000000 1 2.500000 53.956000 5.965183 61.468750 -19078 2 0.000000 -1.000000 2.500000 53.956000 5.965183 61.468750 +19078 2 0.000000 -1 2.500000 53.956000 5.965183 61.468750 19079 2 0.000000 1 2.500000 56.252000 1.988394 61.468750 19080 2 0.000000 -1 2.500000 56.252000 1.988394 61.468750 19081 2 0.000000 1 2.500000 58.548000 11.267568 1.756250 @@ -19099,7 +19099,7 @@ Atoms 19083 2 0.000000 1 2.500000 60.844000 15.244357 1.756250 19084 2 0.000000 -1 2.500000 60.844000 15.244357 1.756250 19085 2 0.000000 1 2.500000 53.956000 13.918760 5.268750 -19086 2 0.000000 -1.000000 2.500000 53.956000 13.918760 5.268750 +19086 2 0.000000 -1 2.500000 53.956000 13.918760 5.268750 19087 2 0.000000 1 2.500000 56.252000 9.941972 5.268750 19088 2 0.000000 -1 2.500000 56.252000 9.941972 5.268750 19089 2 0.000000 1 2.500000 58.548000 11.267568 8.781250 @@ -19107,7 +19107,7 @@ Atoms 19091 2 0.000000 1 2.500000 60.844000 15.244357 8.781250 19092 2 0.000000 -1 2.500000 60.844000 15.244357 8.781250 19093 2 0.000000 1 2.500000 53.956000 13.918760 12.293750 -19094 2 0.000000 -1.000000 2.500000 53.956000 13.918760 12.293750 +19094 2 0.000000 -1 2.500000 53.956000 13.918760 12.293750 19095 2 0.000000 1 2.500000 56.252000 9.941972 12.293750 19096 2 0.000000 -1 2.500000 56.252000 9.941972 12.293750 19097 2 0.000000 1 2.500000 58.548000 11.267568 15.806250 @@ -19115,7 +19115,7 @@ Atoms 19099 2 0.000000 1 2.500000 60.844000 15.244357 15.806250 19100 2 0.000000 -1 2.500000 60.844000 15.244357 15.806250 19101 2 0.000000 1 2.500000 53.956000 13.918760 19.318750 -19102 2 0.000000 -1.000000 2.500000 53.956000 13.918760 19.318750 +19102 2 0.000000 -1 2.500000 53.956000 13.918760 19.318750 19103 2 0.000000 1 2.500000 56.252000 9.941972 19.318750 19104 2 0.000000 -1 2.500000 56.252000 9.941972 19.318750 19105 2 0.000000 1 2.500000 58.548000 11.267568 22.831250 @@ -19123,7 +19123,7 @@ Atoms 19107 2 0.000000 1 2.500000 60.844000 15.244357 22.831250 19108 2 0.000000 -1 2.500000 60.844000 15.244357 22.831250 19109 2 0.000000 1 2.500000 53.956000 13.918760 26.343750 -19110 2 0.000000 -1.000000 2.500000 53.956000 13.918760 26.343750 +19110 2 0.000000 -1 2.500000 53.956000 13.918760 26.343750 19111 2 0.000000 1 2.500000 56.252000 9.941972 26.343750 19112 2 0.000000 -1 2.500000 56.252000 9.941972 26.343750 19113 2 0.000000 1 2.500000 58.548000 11.267568 29.856250 @@ -19131,7 +19131,7 @@ Atoms 19115 2 0.000000 1 2.500000 60.844000 15.244357 29.856250 19116 2 0.000000 -1 2.500000 60.844000 15.244357 29.856250 19117 2 0.000000 1 2.500000 53.956000 13.918760 33.368750 -19118 2 0.000000 -1.000000 2.500000 53.956000 13.918760 33.368750 +19118 2 0.000000 -1 2.500000 53.956000 13.918760 33.368750 19119 2 0.000000 1 2.500000 56.252000 9.941972 33.368750 19120 2 0.000000 -1 2.500000 56.252000 9.941972 33.368750 19121 2 0.000000 1 2.500000 58.548000 11.267568 36.881250 @@ -19139,7 +19139,7 @@ Atoms 19123 2 0.000000 1 2.500000 60.844000 15.244357 36.881250 19124 2 0.000000 -1 2.500000 60.844000 15.244357 36.881250 19125 2 0.000000 1 2.500000 53.956000 13.918760 40.393750 -19126 2 0.000000 -1.000000 2.500000 53.956000 13.918760 40.393750 +19126 2 0.000000 -1 2.500000 53.956000 13.918760 40.393750 19127 2 0.000000 1 2.500000 56.252000 9.941972 40.393750 19128 2 0.000000 -1 2.500000 56.252000 9.941972 40.393750 19129 2 0.000000 1 2.500000 58.548000 11.267568 43.906250 @@ -19147,7 +19147,7 @@ Atoms 19131 2 0.000000 1 2.500000 60.844000 15.244357 43.906250 19132 2 0.000000 -1 2.500000 60.844000 15.244357 43.906250 19133 2 0.000000 1 2.500000 53.956000 13.918760 47.418750 -19134 2 0.000000 -1.000000 2.500000 53.956000 13.918760 47.418750 +19134 2 0.000000 -1 2.500000 53.956000 13.918760 47.418750 19135 2 0.000000 1 2.500000 56.252000 9.941972 47.418750 19136 2 0.000000 -1 2.500000 56.252000 9.941972 47.418750 19137 2 0.000000 1 2.500000 58.548000 11.267568 50.931250 @@ -19155,7 +19155,7 @@ Atoms 19139 2 0.000000 1 2.500000 60.844000 15.244357 50.931250 19140 2 0.000000 -1 2.500000 60.844000 15.244357 50.931250 19141 2 0.000000 1 2.500000 53.956000 13.918760 54.443750 -19142 2 0.000000 -1.000000 2.500000 53.956000 13.918760 54.443750 +19142 2 0.000000 -1 2.500000 53.956000 13.918760 54.443750 19143 2 0.000000 1 2.500000 56.252000 9.941972 54.443750 19144 2 0.000000 -1 2.500000 56.252000 9.941972 54.443750 19145 2 0.000000 1 2.500000 58.548000 11.267568 57.956250 @@ -19163,7 +19163,7 @@ Atoms 19147 2 0.000000 1 2.500000 60.844000 15.244357 57.956250 19148 2 0.000000 -1 2.500000 60.844000 15.244357 57.956250 19149 2 0.000000 1 2.500000 53.956000 13.918760 61.468750 -19150 2 0.000000 -1.000000 2.500000 53.956000 13.918760 61.468750 +19150 2 0.000000 -1 2.500000 53.956000 13.918760 61.468750 19151 2 0.000000 1 2.500000 56.252000 9.941972 61.468750 19152 2 0.000000 -1 2.500000 56.252000 9.941972 61.468750 19153 2 0.000000 1 2.500000 58.548000 19.221145 1.756250 @@ -19171,7 +19171,7 @@ Atoms 19155 2 0.000000 1 2.500000 60.844000 23.197934 1.756250 19156 2 0.000000 -1 2.500000 60.844000 23.197934 1.756250 19157 2 0.000000 1 2.500000 53.956000 21.872338 5.268750 -19158 2 0.000000 -1.000000 2.500000 53.956000 21.872338 5.268750 +19158 2 0.000000 -1 2.500000 53.956000 21.872338 5.268750 19159 2 0.000000 1 2.500000 56.252000 17.895549 5.268750 19160 2 0.000000 -1 2.500000 56.252000 17.895549 5.268750 19161 2 0.000000 1 2.500000 58.548000 19.221145 8.781250 @@ -19179,7 +19179,7 @@ Atoms 19163 2 0.000000 1 2.500000 60.844000 23.197934 8.781250 19164 2 0.000000 -1 2.500000 60.844000 23.197934 8.781250 19165 2 0.000000 1 2.500000 53.956000 21.872338 12.293750 -19166 2 0.000000 -1.000000 2.500000 53.956000 21.872338 12.293750 +19166 2 0.000000 -1 2.500000 53.956000 21.872338 12.293750 19167 2 0.000000 1 2.500000 56.252000 17.895549 12.293750 19168 2 0.000000 -1 2.500000 56.252000 17.895549 12.293750 19169 2 0.000000 1 2.500000 58.548000 19.221145 15.806250 @@ -19187,7 +19187,7 @@ Atoms 19171 2 0.000000 1 2.500000 60.844000 23.197934 15.806250 19172 2 0.000000 -1 2.500000 60.844000 23.197934 15.806250 19173 2 0.000000 1 2.500000 53.956000 21.872338 19.318750 -19174 2 0.000000 -1.000000 2.500000 53.956000 21.872338 19.318750 +19174 2 0.000000 -1 2.500000 53.956000 21.872338 19.318750 19175 2 0.000000 1 2.500000 56.252000 17.895549 19.318750 19176 2 0.000000 -1 2.500000 56.252000 17.895549 19.318750 19177 2 0.000000 1 2.500000 58.548000 19.221145 22.831250 @@ -19195,7 +19195,7 @@ Atoms 19179 2 0.000000 1 2.500000 60.844000 23.197934 22.831250 19180 2 0.000000 -1 2.500000 60.844000 23.197934 22.831250 19181 2 0.000000 1 2.500000 53.956000 21.872338 26.343750 -19182 2 0.000000 -1.000000 2.500000 53.956000 21.872338 26.343750 +19182 2 0.000000 -1 2.500000 53.956000 21.872338 26.343750 19183 2 0.000000 1 2.500000 56.252000 17.895549 26.343750 19184 2 0.000000 -1 2.500000 56.252000 17.895549 26.343750 19185 2 0.000000 1 2.500000 58.548000 19.221145 29.856250 @@ -19203,7 +19203,7 @@ Atoms 19187 2 0.000000 1 2.500000 60.844000 23.197934 29.856250 19188 2 0.000000 -1 2.500000 60.844000 23.197934 29.856250 19189 2 0.000000 1 2.500000 53.956000 21.872338 33.368750 -19190 2 0.000000 -1.000000 2.500000 53.956000 21.872338 33.368750 +19190 2 0.000000 -1 2.500000 53.956000 21.872338 33.368750 19191 2 0.000000 1 2.500000 56.252000 17.895549 33.368750 19192 2 0.000000 -1 2.500000 56.252000 17.895549 33.368750 19193 2 0.000000 1 2.500000 58.548000 19.221145 36.881250 @@ -19211,7 +19211,7 @@ Atoms 19195 2 0.000000 1 2.500000 60.844000 23.197934 36.881250 19196 2 0.000000 -1 2.500000 60.844000 23.197934 36.881250 19197 2 0.000000 1 2.500000 53.956000 21.872338 40.393750 -19198 2 0.000000 -1.000000 2.500000 53.956000 21.872338 40.393750 +19198 2 0.000000 -1 2.500000 53.956000 21.872338 40.393750 19199 2 0.000000 1 2.500000 56.252000 17.895549 40.393750 19200 2 0.000000 -1 2.500000 56.252000 17.895549 40.393750 19201 2 0.000000 1 2.500000 58.548000 19.221145 43.906250 @@ -19219,7 +19219,7 @@ Atoms 19203 2 0.000000 1 2.500000 60.844000 23.197934 43.906250 19204 2 0.000000 -1 2.500000 60.844000 23.197934 43.906250 19205 2 0.000000 1 2.500000 53.956000 21.872338 47.418750 -19206 2 0.000000 -1.000000 2.500000 53.956000 21.872338 47.418750 +19206 2 0.000000 -1 2.500000 53.956000 21.872338 47.418750 19207 2 0.000000 1 2.500000 56.252000 17.895549 47.418750 19208 2 0.000000 -1 2.500000 56.252000 17.895549 47.418750 19209 2 0.000000 1 2.500000 58.548000 19.221145 50.931250 @@ -19227,7 +19227,7 @@ Atoms 19211 2 0.000000 1 2.500000 60.844000 23.197934 50.931250 19212 2 0.000000 -1 2.500000 60.844000 23.197934 50.931250 19213 2 0.000000 1 2.500000 53.956000 21.872338 54.443750 -19214 2 0.000000 -1.000000 2.500000 53.956000 21.872338 54.443750 +19214 2 0.000000 -1 2.500000 53.956000 21.872338 54.443750 19215 2 0.000000 1 2.500000 56.252000 17.895549 54.443750 19216 2 0.000000 -1 2.500000 56.252000 17.895549 54.443750 19217 2 0.000000 1 2.500000 58.548000 19.221145 57.956250 @@ -19235,7 +19235,7 @@ Atoms 19219 2 0.000000 1 2.500000 60.844000 23.197934 57.956250 19220 2 0.000000 -1 2.500000 60.844000 23.197934 57.956250 19221 2 0.000000 1 2.500000 53.956000 21.872338 61.468750 -19222 2 0.000000 -1.000000 2.500000 53.956000 21.872338 61.468750 +19222 2 0.000000 -1 2.500000 53.956000 21.872338 61.468750 19223 2 0.000000 1 2.500000 56.252000 17.895549 61.468750 19224 2 0.000000 -1 2.500000 56.252000 17.895549 61.468750 19225 2 0.000000 1 2.500000 58.548000 27.174722 1.756250 @@ -19243,7 +19243,7 @@ Atoms 19227 2 0.000000 1 2.500000 60.844000 31.151511 1.756250 19228 2 0.000000 -1 2.500000 60.844000 31.151511 1.756250 19229 2 0.000000 1 2.500000 53.956000 29.825915 5.268750 -19230 2 0.000000 -1.000000 2.500000 53.956000 29.825915 5.268750 +19230 2 0.000000 -1 2.500000 53.956000 29.825915 5.268750 19231 2 0.000000 1 2.500000 56.252000 25.849126 5.268750 19232 2 0.000000 -1 2.500000 56.252000 25.849126 5.268750 19233 2 0.000000 1 2.500000 58.548000 27.174722 8.781250 @@ -19251,7 +19251,7 @@ Atoms 19235 2 0.000000 1 2.500000 60.844000 31.151511 8.781250 19236 2 0.000000 -1 2.500000 60.844000 31.151511 8.781250 19237 2 0.000000 1 2.500000 53.956000 29.825915 12.293750 -19238 2 0.000000 -1.000000 2.500000 53.956000 29.825915 12.293750 +19238 2 0.000000 -1 2.500000 53.956000 29.825915 12.293750 19239 2 0.000000 1 2.500000 56.252000 25.849126 12.293750 19240 2 0.000000 -1 2.500000 56.252000 25.849126 12.293750 19241 2 0.000000 1 2.500000 58.548000 27.174722 15.806250 @@ -19259,7 +19259,7 @@ Atoms 19243 2 0.000000 1 2.500000 60.844000 31.151511 15.806250 19244 2 0.000000 -1 2.500000 60.844000 31.151511 15.806250 19245 2 0.000000 1 2.500000 53.956000 29.825915 19.318750 -19246 2 0.000000 -1.000000 2.500000 53.956000 29.825915 19.318750 +19246 2 0.000000 -1 2.500000 53.956000 29.825915 19.318750 19247 2 0.000000 1 2.500000 56.252000 25.849126 19.318750 19248 2 0.000000 -1 2.500000 56.252000 25.849126 19.318750 19249 2 0.000000 1 2.500000 58.548000 27.174722 22.831250 @@ -19267,7 +19267,7 @@ Atoms 19251 2 0.000000 1 2.500000 60.844000 31.151511 22.831250 19252 2 0.000000 -1 2.500000 60.844000 31.151511 22.831250 19253 2 0.000000 1 2.500000 53.956000 29.825915 26.343750 -19254 2 0.000000 -1.000000 2.500000 53.956000 29.825915 26.343750 +19254 2 0.000000 -1 2.500000 53.956000 29.825915 26.343750 19255 2 0.000000 1 2.500000 56.252000 25.849126 26.343750 19256 2 0.000000 -1 2.500000 56.252000 25.849126 26.343750 19257 2 0.000000 1 2.500000 58.548000 27.174722 29.856250 @@ -19275,7 +19275,7 @@ Atoms 19259 2 0.000000 1 2.500000 60.844000 31.151511 29.856250 19260 2 0.000000 -1 2.500000 60.844000 31.151511 29.856250 19261 2 0.000000 1 2.500000 53.956000 29.825915 33.368750 -19262 2 0.000000 -1.000000 2.500000 53.956000 29.825915 33.368750 +19262 2 0.000000 -1 2.500000 53.956000 29.825915 33.368750 19263 2 0.000000 1 2.500000 56.252000 25.849126 33.368750 19264 2 0.000000 -1 2.500000 56.252000 25.849126 33.368750 19265 2 0.000000 1 2.500000 58.548000 27.174722 36.881250 @@ -19283,7 +19283,7 @@ Atoms 19267 2 0.000000 1 2.500000 60.844000 31.151511 36.881250 19268 2 0.000000 -1 2.500000 60.844000 31.151511 36.881250 19269 2 0.000000 1 2.500000 53.956000 29.825915 40.393750 -19270 2 0.000000 -1.000000 2.500000 53.956000 29.825915 40.393750 +19270 2 0.000000 -1 2.500000 53.956000 29.825915 40.393750 19271 2 0.000000 1 2.500000 56.252000 25.849126 40.393750 19272 2 0.000000 -1 2.500000 56.252000 25.849126 40.393750 19273 2 0.000000 1 2.500000 58.548000 27.174722 43.906250 @@ -19291,7 +19291,7 @@ Atoms 19275 2 0.000000 1 2.500000 60.844000 31.151511 43.906250 19276 2 0.000000 -1 2.500000 60.844000 31.151511 43.906250 19277 2 0.000000 1 2.500000 53.956000 29.825915 47.418750 -19278 2 0.000000 -1.000000 2.500000 53.956000 29.825915 47.418750 +19278 2 0.000000 -1 2.500000 53.956000 29.825915 47.418750 19279 2 0.000000 1 2.500000 56.252000 25.849126 47.418750 19280 2 0.000000 -1 2.500000 56.252000 25.849126 47.418750 19281 2 0.000000 1 2.500000 58.548000 27.174722 50.931250 @@ -19299,7 +19299,7 @@ Atoms 19283 2 0.000000 1 2.500000 60.844000 31.151511 50.931250 19284 2 0.000000 -1 2.500000 60.844000 31.151511 50.931250 19285 2 0.000000 1 2.500000 53.956000 29.825915 54.443750 -19286 2 0.000000 -1.000000 2.500000 53.956000 29.825915 54.443750 +19286 2 0.000000 -1 2.500000 53.956000 29.825915 54.443750 19287 2 0.000000 1 2.500000 56.252000 25.849126 54.443750 19288 2 0.000000 -1 2.500000 56.252000 25.849126 54.443750 19289 2 0.000000 1 2.500000 58.548000 27.174722 57.956250 @@ -19307,7 +19307,7 @@ Atoms 19291 2 0.000000 1 2.500000 60.844000 31.151511 57.956250 19292 2 0.000000 -1 2.500000 60.844000 31.151511 57.956250 19293 2 0.000000 1 2.500000 53.956000 29.825915 61.468750 -19294 2 0.000000 -1.000000 2.500000 53.956000 29.825915 61.468750 +19294 2 0.000000 -1 2.500000 53.956000 29.825915 61.468750 19295 2 0.000000 1 2.500000 56.252000 25.849126 61.468750 19296 2 0.000000 -1 2.500000 56.252000 25.849126 61.468750 19297 2 0.000000 1 2.500000 58.548000 35.128300 1.756250 @@ -19315,7 +19315,7 @@ Atoms 19299 2 0.000000 1 2.500000 60.844000 39.105088 1.756250 19300 2 0.000000 -1 2.500000 60.844000 39.105088 1.756250 19301 2 0.000000 1 2.500000 53.956000 37.779492 5.268750 -19302 2 0.000000 -1.000000 2.500000 53.956000 37.779492 5.268750 +19302 2 0.000000 -1 2.500000 53.956000 37.779492 5.268750 19303 2 0.000000 1 2.500000 56.252000 33.802704 5.268750 19304 2 0.000000 -1 2.500000 56.252000 33.802704 5.268750 19305 2 0.000000 1 2.500000 58.548000 35.128300 8.781250 @@ -19323,7 +19323,7 @@ Atoms 19307 2 0.000000 1 2.500000 60.844000 39.105088 8.781250 19308 2 0.000000 -1 2.500000 60.844000 39.105088 8.781250 19309 2 0.000000 1 2.500000 53.956000 37.779492 12.293750 -19310 2 0.000000 -1.000000 2.500000 53.956000 37.779492 12.293750 +19310 2 0.000000 -1 2.500000 53.956000 37.779492 12.293750 19311 2 0.000000 1 2.500000 56.252000 33.802704 12.293750 19312 2 0.000000 -1 2.500000 56.252000 33.802704 12.293750 19313 2 0.000000 1 2.500000 58.548000 35.128300 15.806250 @@ -19331,7 +19331,7 @@ Atoms 19315 2 0.000000 1 2.500000 60.844000 39.105088 15.806250 19316 2 0.000000 -1 2.500000 60.844000 39.105088 15.806250 19317 2 0.000000 1 2.500000 53.956000 37.779492 19.318750 -19318 2 0.000000 -1.000000 2.500000 53.956000 37.779492 19.318750 +19318 2 0.000000 -1 2.500000 53.956000 37.779492 19.318750 19319 2 0.000000 1 2.500000 56.252000 33.802704 19.318750 19320 2 0.000000 -1 2.500000 56.252000 33.802704 19.318750 19321 2 0.000000 1 2.500000 58.548000 35.128300 22.831250 @@ -19339,7 +19339,7 @@ Atoms 19323 2 0.000000 1 2.500000 60.844000 39.105088 22.831250 19324 2 0.000000 -1 2.500000 60.844000 39.105088 22.831250 19325 2 0.000000 1 2.500000 53.956000 37.779492 26.343750 -19326 2 0.000000 -1.000000 2.500000 53.956000 37.779492 26.343750 +19326 2 0.000000 -1 2.500000 53.956000 37.779492 26.343750 19327 2 0.000000 1 2.500000 56.252000 33.802704 26.343750 19328 2 0.000000 -1 2.500000 56.252000 33.802704 26.343750 19329 2 0.000000 1 2.500000 58.548000 35.128300 29.856250 @@ -19347,7 +19347,7 @@ Atoms 19331 2 0.000000 1 2.500000 60.844000 39.105088 29.856250 19332 2 0.000000 -1 2.500000 60.844000 39.105088 29.856250 19333 2 0.000000 1 2.500000 53.956000 37.779492 33.368750 -19334 2 0.000000 -1.000000 2.500000 53.956000 37.779492 33.368750 +19334 2 0.000000 -1 2.500000 53.956000 37.779492 33.368750 19335 2 0.000000 1 2.500000 56.252000 33.802704 33.368750 19336 2 0.000000 -1 2.500000 56.252000 33.802704 33.368750 19337 2 0.000000 1 2.500000 58.548000 35.128300 36.881250 @@ -19355,7 +19355,7 @@ Atoms 19339 2 0.000000 1 2.500000 60.844000 39.105088 36.881250 19340 2 0.000000 -1 2.500000 60.844000 39.105088 36.881250 19341 2 0.000000 1 2.500000 53.956000 37.779492 40.393750 -19342 2 0.000000 -1.000000 2.500000 53.956000 37.779492 40.393750 +19342 2 0.000000 -1 2.500000 53.956000 37.779492 40.393750 19343 2 0.000000 1 2.500000 56.252000 33.802704 40.393750 19344 2 0.000000 -1 2.500000 56.252000 33.802704 40.393750 19345 2 0.000000 1 2.500000 58.548000 35.128300 43.906250 @@ -19363,7 +19363,7 @@ Atoms 19347 2 0.000000 1 2.500000 60.844000 39.105088 43.906250 19348 2 0.000000 -1 2.500000 60.844000 39.105088 43.906250 19349 2 0.000000 1 2.500000 53.956000 37.779492 47.418750 -19350 2 0.000000 -1.000000 2.500000 53.956000 37.779492 47.418750 +19350 2 0.000000 -1 2.500000 53.956000 37.779492 47.418750 19351 2 0.000000 1 2.500000 56.252000 33.802704 47.418750 19352 2 0.000000 -1 2.500000 56.252000 33.802704 47.418750 19353 2 0.000000 1 2.500000 58.548000 35.128300 50.931250 @@ -19371,7 +19371,7 @@ Atoms 19355 2 0.000000 1 2.500000 60.844000 39.105088 50.931250 19356 2 0.000000 -1 2.500000 60.844000 39.105088 50.931250 19357 2 0.000000 1 2.500000 53.956000 37.779492 54.443750 -19358 2 0.000000 -1.000000 2.500000 53.956000 37.779492 54.443750 +19358 2 0.000000 -1 2.500000 53.956000 37.779492 54.443750 19359 2 0.000000 1 2.500000 56.252000 33.802704 54.443750 19360 2 0.000000 -1 2.500000 56.252000 33.802704 54.443750 19361 2 0.000000 1 2.500000 58.548000 35.128300 57.956250 @@ -19379,7 +19379,7 @@ Atoms 19363 2 0.000000 1 2.500000 60.844000 39.105088 57.956250 19364 2 0.000000 -1 2.500000 60.844000 39.105088 57.956250 19365 2 0.000000 1 2.500000 53.956000 37.779492 61.468750 -19366 2 0.000000 -1.000000 2.500000 53.956000 37.779492 61.468750 +19366 2 0.000000 -1 2.500000 53.956000 37.779492 61.468750 19367 2 0.000000 1 2.500000 56.252000 33.802704 61.468750 19368 2 0.000000 -1 2.500000 56.252000 33.802704 61.468750 19369 2 0.000000 1 2.500000 58.548000 43.081877 1.756250 @@ -19387,7 +19387,7 @@ Atoms 19371 2 0.000000 1 2.500000 60.844000 47.058666 1.756250 19372 2 0.000000 -1 2.500000 60.844000 47.058666 1.756250 19373 2 0.000000 1 2.500000 53.956000 45.733070 5.268750 -19374 2 0.000000 -1.000000 2.500000 53.956000 45.733070 5.268750 +19374 2 0.000000 -1 2.500000 53.956000 45.733070 5.268750 19375 2 0.000000 1 2.500000 56.252000 41.756281 5.268750 19376 2 0.000000 -1 2.500000 56.252000 41.756281 5.268750 19377 2 0.000000 1 2.500000 58.548000 43.081877 8.781250 @@ -19395,7 +19395,7 @@ Atoms 19379 2 0.000000 1 2.500000 60.844000 47.058666 8.781250 19380 2 0.000000 -1 2.500000 60.844000 47.058666 8.781250 19381 2 0.000000 1 2.500000 53.956000 45.733070 12.293750 -19382 2 0.000000 -1.000000 2.500000 53.956000 45.733070 12.293750 +19382 2 0.000000 -1 2.500000 53.956000 45.733070 12.293750 19383 2 0.000000 1 2.500000 56.252000 41.756281 12.293750 19384 2 0.000000 -1 2.500000 56.252000 41.756281 12.293750 19385 2 0.000000 1 2.500000 58.548000 43.081877 15.806250 @@ -19403,7 +19403,7 @@ Atoms 19387 2 0.000000 1 2.500000 60.844000 47.058666 15.806250 19388 2 0.000000 -1 2.500000 60.844000 47.058666 15.806250 19389 2 0.000000 1 2.500000 53.956000 45.733070 19.318750 -19390 2 0.000000 -1.000000 2.500000 53.956000 45.733070 19.318750 +19390 2 0.000000 -1 2.500000 53.956000 45.733070 19.318750 19391 2 0.000000 1 2.500000 56.252000 41.756281 19.318750 19392 2 0.000000 -1 2.500000 56.252000 41.756281 19.318750 19393 2 0.000000 1 2.500000 58.548000 43.081877 22.831250 @@ -19411,7 +19411,7 @@ Atoms 19395 2 0.000000 1 2.500000 60.844000 47.058666 22.831250 19396 2 0.000000 -1 2.500000 60.844000 47.058666 22.831250 19397 2 0.000000 1 2.500000 53.956000 45.733070 26.343750 -19398 2 0.000000 -1.000000 2.500000 53.956000 45.733070 26.343750 +19398 2 0.000000 -1 2.500000 53.956000 45.733070 26.343750 19399 2 0.000000 1 2.500000 56.252000 41.756281 26.343750 19400 2 0.000000 -1 2.500000 56.252000 41.756281 26.343750 19401 2 0.000000 1 2.500000 58.548000 43.081877 29.856250 @@ -19419,7 +19419,7 @@ Atoms 19403 2 0.000000 1 2.500000 60.844000 47.058666 29.856250 19404 2 0.000000 -1 2.500000 60.844000 47.058666 29.856250 19405 2 0.000000 1 2.500000 53.956000 45.733070 33.368750 -19406 2 0.000000 -1.000000 2.500000 53.956000 45.733070 33.368750 +19406 2 0.000000 -1 2.500000 53.956000 45.733070 33.368750 19407 2 0.000000 1 2.500000 56.252000 41.756281 33.368750 19408 2 0.000000 -1 2.500000 56.252000 41.756281 33.368750 19409 2 0.000000 1 2.500000 58.548000 43.081877 36.881250 @@ -19427,7 +19427,7 @@ Atoms 19411 2 0.000000 1 2.500000 60.844000 47.058666 36.881250 19412 2 0.000000 -1 2.500000 60.844000 47.058666 36.881250 19413 2 0.000000 1 2.500000 53.956000 45.733070 40.393750 -19414 2 0.000000 -1.000000 2.500000 53.956000 45.733070 40.393750 +19414 2 0.000000 -1 2.500000 53.956000 45.733070 40.393750 19415 2 0.000000 1 2.500000 56.252000 41.756281 40.393750 19416 2 0.000000 -1 2.500000 56.252000 41.756281 40.393750 19417 2 0.000000 1 2.500000 58.548000 43.081877 43.906250 @@ -19435,7 +19435,7 @@ Atoms 19419 2 0.000000 1 2.500000 60.844000 47.058666 43.906250 19420 2 0.000000 -1 2.500000 60.844000 47.058666 43.906250 19421 2 0.000000 1 2.500000 53.956000 45.733070 47.418750 -19422 2 0.000000 -1.000000 2.500000 53.956000 45.733070 47.418750 +19422 2 0.000000 -1 2.500000 53.956000 45.733070 47.418750 19423 2 0.000000 1 2.500000 56.252000 41.756281 47.418750 19424 2 0.000000 -1 2.500000 56.252000 41.756281 47.418750 19425 2 0.000000 1 2.500000 58.548000 43.081877 50.931250 @@ -19443,7 +19443,7 @@ Atoms 19427 2 0.000000 1 2.500000 60.844000 47.058666 50.931250 19428 2 0.000000 -1 2.500000 60.844000 47.058666 50.931250 19429 2 0.000000 1 2.500000 53.956000 45.733070 54.443750 -19430 2 0.000000 -1.000000 2.500000 53.956000 45.733070 54.443750 +19430 2 0.000000 -1 2.500000 53.956000 45.733070 54.443750 19431 2 0.000000 1 2.500000 56.252000 41.756281 54.443750 19432 2 0.000000 -1 2.500000 56.252000 41.756281 54.443750 19433 2 0.000000 1 2.500000 58.548000 43.081877 57.956250 @@ -19451,7 +19451,7 @@ Atoms 19435 2 0.000000 1 2.500000 60.844000 47.058666 57.956250 19436 2 0.000000 -1 2.500000 60.844000 47.058666 57.956250 19437 2 0.000000 1 2.500000 53.956000 45.733070 61.468750 -19438 2 0.000000 -1.000000 2.500000 53.956000 45.733070 61.468750 +19438 2 0.000000 -1 2.500000 53.956000 45.733070 61.468750 19439 2 0.000000 1 2.500000 56.252000 41.756281 61.468750 19440 2 0.000000 -1 2.500000 56.252000 41.756281 61.468750 19441 2 0.000000 1 2.500000 58.548000 51.035454 1.756250 @@ -19459,7 +19459,7 @@ Atoms 19443 2 0.000000 1 2.500000 60.844000 55.012243 1.756250 19444 2 0.000000 -1 2.500000 60.844000 55.012243 1.756250 19445 2 0.000000 1 2.500000 53.956000 53.686647 5.268750 -19446 2 0.000000 -1.000000 2.500000 53.956000 53.686647 5.268750 +19446 2 0.000000 -1 2.500000 53.956000 53.686647 5.268750 19447 2 0.000000 1 2.500000 56.252000 49.709858 5.268750 19448 2 0.000000 -1 2.500000 56.252000 49.709858 5.268750 19449 2 0.000000 1 2.500000 58.548000 51.035454 8.781250 @@ -19467,7 +19467,7 @@ Atoms 19451 2 0.000000 1 2.500000 60.844000 55.012243 8.781250 19452 2 0.000000 -1 2.500000 60.844000 55.012243 8.781250 19453 2 0.000000 1 2.500000 53.956000 53.686647 12.293750 -19454 2 0.000000 -1.000000 2.500000 53.956000 53.686647 12.293750 +19454 2 0.000000 -1 2.500000 53.956000 53.686647 12.293750 19455 2 0.000000 1 2.500000 56.252000 49.709858 12.293750 19456 2 0.000000 -1 2.500000 56.252000 49.709858 12.293750 19457 2 0.000000 1 2.500000 58.548000 51.035454 15.806250 @@ -19475,7 +19475,7 @@ Atoms 19459 2 0.000000 1 2.500000 60.844000 55.012243 15.806250 19460 2 0.000000 -1 2.500000 60.844000 55.012243 15.806250 19461 2 0.000000 1 2.500000 53.956000 53.686647 19.318750 -19462 2 0.000000 -1.000000 2.500000 53.956000 53.686647 19.318750 +19462 2 0.000000 -1 2.500000 53.956000 53.686647 19.318750 19463 2 0.000000 1 2.500000 56.252000 49.709858 19.318750 19464 2 0.000000 -1 2.500000 56.252000 49.709858 19.318750 19465 2 0.000000 1 2.500000 58.548000 51.035454 22.831250 @@ -19483,7 +19483,7 @@ Atoms 19467 2 0.000000 1 2.500000 60.844000 55.012243 22.831250 19468 2 0.000000 -1 2.500000 60.844000 55.012243 22.831250 19469 2 0.000000 1 2.500000 53.956000 53.686647 26.343750 -19470 2 0.000000 -1.000000 2.500000 53.956000 53.686647 26.343750 +19470 2 0.000000 -1 2.500000 53.956000 53.686647 26.343750 19471 2 0.000000 1 2.500000 56.252000 49.709858 26.343750 19472 2 0.000000 -1 2.500000 56.252000 49.709858 26.343750 19473 2 0.000000 1 2.500000 58.548000 51.035454 29.856250 @@ -19491,7 +19491,7 @@ Atoms 19475 2 0.000000 1 2.500000 60.844000 55.012243 29.856250 19476 2 0.000000 -1 2.500000 60.844000 55.012243 29.856250 19477 2 0.000000 1 2.500000 53.956000 53.686647 33.368750 -19478 2 0.000000 -1.000000 2.500000 53.956000 53.686647 33.368750 +19478 2 0.000000 -1 2.500000 53.956000 53.686647 33.368750 19479 2 0.000000 1 2.500000 56.252000 49.709858 33.368750 19480 2 0.000000 -1 2.500000 56.252000 49.709858 33.368750 19481 2 0.000000 1 2.500000 58.548000 51.035454 36.881250 @@ -19499,7 +19499,7 @@ Atoms 19483 2 0.000000 1 2.500000 60.844000 55.012243 36.881250 19484 2 0.000000 -1 2.500000 60.844000 55.012243 36.881250 19485 2 0.000000 1 2.500000 53.956000 53.686647 40.393750 -19486 2 0.000000 -1.000000 2.500000 53.956000 53.686647 40.393750 +19486 2 0.000000 -1 2.500000 53.956000 53.686647 40.393750 19487 2 0.000000 1 2.500000 56.252000 49.709858 40.393750 19488 2 0.000000 -1 2.500000 56.252000 49.709858 40.393750 19489 2 0.000000 1 2.500000 58.548000 51.035454 43.906250 @@ -19507,7 +19507,7 @@ Atoms 19491 2 0.000000 1 2.500000 60.844000 55.012243 43.906250 19492 2 0.000000 -1 2.500000 60.844000 55.012243 43.906250 19493 2 0.000000 1 2.500000 53.956000 53.686647 47.418750 -19494 2 0.000000 -1.000000 2.500000 53.956000 53.686647 47.418750 +19494 2 0.000000 -1 2.500000 53.956000 53.686647 47.418750 19495 2 0.000000 1 2.500000 56.252000 49.709858 47.418750 19496 2 0.000000 -1 2.500000 56.252000 49.709858 47.418750 19497 2 0.000000 1 2.500000 58.548000 51.035454 50.931250 @@ -19515,7 +19515,7 @@ Atoms 19499 2 0.000000 1 2.500000 60.844000 55.012243 50.931250 19500 2 0.000000 -1 2.500000 60.844000 55.012243 50.931250 19501 2 0.000000 1 2.500000 53.956000 53.686647 54.443750 -19502 2 0.000000 -1.000000 2.500000 53.956000 53.686647 54.443750 +19502 2 0.000000 -1 2.500000 53.956000 53.686647 54.443750 19503 2 0.000000 1 2.500000 56.252000 49.709858 54.443750 19504 2 0.000000 -1 2.500000 56.252000 49.709858 54.443750 19505 2 0.000000 1 2.500000 58.548000 51.035454 57.956250 @@ -19523,7 +19523,7 @@ Atoms 19507 2 0.000000 1 2.500000 60.844000 55.012243 57.956250 19508 2 0.000000 -1 2.500000 60.844000 55.012243 57.956250 19509 2 0.000000 1 2.500000 53.956000 53.686647 61.468750 -19510 2 0.000000 -1.000000 2.500000 53.956000 53.686647 61.468750 +19510 2 0.000000 -1 2.500000 53.956000 53.686647 61.468750 19511 2 0.000000 1 2.500000 56.252000 49.709858 61.468750 19512 2 0.000000 -1 2.500000 56.252000 49.709858 61.468750 19513 2 0.000000 1 2.500000 58.548000 58.989032 1.756250 @@ -19531,7 +19531,7 @@ Atoms 19515 2 0.000000 1 2.500000 60.844000 62.965820 1.756250 19516 2 0.000000 -1 2.500000 60.844000 62.965820 1.756250 19517 2 0.000000 1 2.500000 53.956000 61.640224 5.268750 -19518 2 0.000000 -1.000000 2.500000 53.956000 61.640224 5.268750 +19518 2 0.000000 -1 2.500000 53.956000 61.640224 5.268750 19519 2 0.000000 1 2.500000 56.252000 57.663435 5.268750 19520 2 0.000000 -1 2.500000 56.252000 57.663435 5.268750 19521 2 0.000000 1 2.500000 58.548000 58.989032 8.781250 @@ -19539,7 +19539,7 @@ Atoms 19523 2 0.000000 1 2.500000 60.844000 62.965820 8.781250 19524 2 0.000000 -1 2.500000 60.844000 62.965820 8.781250 19525 2 0.000000 1 2.500000 53.956000 61.640224 12.293750 -19526 2 0.000000 -1.000000 2.500000 53.956000 61.640224 12.293750 +19526 2 0.000000 -1 2.500000 53.956000 61.640224 12.293750 19527 2 0.000000 1 2.500000 56.252000 57.663435 12.293750 19528 2 0.000000 -1 2.500000 56.252000 57.663435 12.293750 19529 2 0.000000 1 2.500000 58.548000 58.989032 15.806250 @@ -19547,7 +19547,7 @@ Atoms 19531 2 0.000000 1 2.500000 60.844000 62.965820 15.806250 19532 2 0.000000 -1 2.500000 60.844000 62.965820 15.806250 19533 2 0.000000 1 2.500000 53.956000 61.640224 19.318750 -19534 2 0.000000 -1.000000 2.500000 53.956000 61.640224 19.318750 +19534 2 0.000000 -1 2.500000 53.956000 61.640224 19.318750 19535 2 0.000000 1 2.500000 56.252000 57.663435 19.318750 19536 2 0.000000 -1 2.500000 56.252000 57.663435 19.318750 19537 2 0.000000 1 2.500000 58.548000 58.989032 22.831250 @@ -19555,7 +19555,7 @@ Atoms 19539 2 0.000000 1 2.500000 60.844000 62.965820 22.831250 19540 2 0.000000 -1 2.500000 60.844000 62.965820 22.831250 19541 2 0.000000 1 2.500000 53.956000 61.640224 26.343750 -19542 2 0.000000 -1.000000 2.500000 53.956000 61.640224 26.343750 +19542 2 0.000000 -1 2.500000 53.956000 61.640224 26.343750 19543 2 0.000000 1 2.500000 56.252000 57.663435 26.343750 19544 2 0.000000 -1 2.500000 56.252000 57.663435 26.343750 19545 2 0.000000 1 2.500000 58.548000 58.989032 29.856250 @@ -19563,7 +19563,7 @@ Atoms 19547 2 0.000000 1 2.500000 60.844000 62.965820 29.856250 19548 2 0.000000 -1 2.500000 60.844000 62.965820 29.856250 19549 2 0.000000 1 2.500000 53.956000 61.640224 33.368750 -19550 2 0.000000 -1.000000 2.500000 53.956000 61.640224 33.368750 +19550 2 0.000000 -1 2.500000 53.956000 61.640224 33.368750 19551 2 0.000000 1 2.500000 56.252000 57.663435 33.368750 19552 2 0.000000 -1 2.500000 56.252000 57.663435 33.368750 19553 2 0.000000 1 2.500000 58.548000 58.989032 36.881250 @@ -19571,7 +19571,7 @@ Atoms 19555 2 0.000000 1 2.500000 60.844000 62.965820 36.881250 19556 2 0.000000 -1 2.500000 60.844000 62.965820 36.881250 19557 2 0.000000 1 2.500000 53.956000 61.640224 40.393750 -19558 2 0.000000 -1.000000 2.500000 53.956000 61.640224 40.393750 +19558 2 0.000000 -1 2.500000 53.956000 61.640224 40.393750 19559 2 0.000000 1 2.500000 56.252000 57.663435 40.393750 19560 2 0.000000 -1 2.500000 56.252000 57.663435 40.393750 19561 2 0.000000 1 2.500000 58.548000 58.989032 43.906250 @@ -19579,7 +19579,7 @@ Atoms 19563 2 0.000000 1 2.500000 60.844000 62.965820 43.906250 19564 2 0.000000 -1 2.500000 60.844000 62.965820 43.906250 19565 2 0.000000 1 2.500000 53.956000 61.640224 47.418750 -19566 2 0.000000 -1.000000 2.500000 53.956000 61.640224 47.418750 +19566 2 0.000000 -1 2.500000 53.956000 61.640224 47.418750 19567 2 0.000000 1 2.500000 56.252000 57.663435 47.418750 19568 2 0.000000 -1 2.500000 56.252000 57.663435 47.418750 19569 2 0.000000 1 2.500000 58.548000 58.989032 50.931250 @@ -19587,7 +19587,7 @@ Atoms 19571 2 0.000000 1 2.500000 60.844000 62.965820 50.931250 19572 2 0.000000 -1 2.500000 60.844000 62.965820 50.931250 19573 2 0.000000 1 2.500000 53.956000 61.640224 54.443750 -19574 2 0.000000 -1.000000 2.500000 53.956000 61.640224 54.443750 +19574 2 0.000000 -1 2.500000 53.956000 61.640224 54.443750 19575 2 0.000000 1 2.500000 56.252000 57.663435 54.443750 19576 2 0.000000 -1 2.500000 56.252000 57.663435 54.443750 19577 2 0.000000 1 2.500000 58.548000 58.989032 57.956250 @@ -19595,7 +19595,7 @@ Atoms 19579 2 0.000000 1 2.500000 60.844000 62.965820 57.956250 19580 2 0.000000 -1 2.500000 60.844000 62.965820 57.956250 19581 2 0.000000 1 2.500000 53.956000 61.640224 61.468750 -19582 2 0.000000 -1.000000 2.500000 53.956000 61.640224 61.468750 +19582 2 0.000000 -1 2.500000 53.956000 61.640224 61.468750 19583 2 0.000000 1 2.500000 56.252000 57.663435 61.468750 19584 2 0.000000 -1 2.500000 56.252000 57.663435 61.468750 19585 2 0.000000 1 2.500000 63.140000 3.313991 1.756250 @@ -19603,7 +19603,7 @@ Atoms 19587 2 0.000000 1 2.500000 1.148000 7.290779 1.756250 19588 2 0.000000 -1 2.500000 1.148000 7.290779 1.756250 19589 2 0.000000 1 2.500000 58.548000 5.965183 5.268750 -19590 2 0.000000 -1.000000 2.500000 58.548000 5.965183 5.268750 +19590 2 0.000000 -1 2.500000 58.548000 5.965183 5.268750 19591 2 0.000000 1 2.500000 60.844000 1.988394 5.268750 19592 2 0.000000 -1 2.500000 60.844000 1.988394 5.268750 19593 2 0.000000 1 2.500000 63.140000 3.313991 8.781250 @@ -19611,7 +19611,7 @@ Atoms 19595 2 0.000000 1 2.500000 1.148000 7.290779 8.781250 19596 2 0.000000 -1 2.500000 1.148000 7.290779 8.781250 19597 2 0.000000 1 2.500000 58.548000 5.965183 12.293750 -19598 2 0.000000 -1.000000 2.500000 58.548000 5.965183 12.293750 +19598 2 0.000000 -1 2.500000 58.548000 5.965183 12.293750 19599 2 0.000000 1 2.500000 60.844000 1.988394 12.293750 19600 2 0.000000 -1 2.500000 60.844000 1.988394 12.293750 19601 2 0.000000 1 2.500000 63.140000 3.313991 15.806250 @@ -19619,7 +19619,7 @@ Atoms 19603 2 0.000000 1 2.500000 1.148000 7.290779 15.806250 19604 2 0.000000 -1 2.500000 1.148000 7.290779 15.806250 19605 2 0.000000 1 2.500000 58.548000 5.965183 19.318750 -19606 2 0.000000 -1.000000 2.500000 58.548000 5.965183 19.318750 +19606 2 0.000000 -1 2.500000 58.548000 5.965183 19.318750 19607 2 0.000000 1 2.500000 60.844000 1.988394 19.318750 19608 2 0.000000 -1 2.500000 60.844000 1.988394 19.318750 19609 2 0.000000 1 2.500000 63.140000 3.313991 22.831250 @@ -19627,7 +19627,7 @@ Atoms 19611 2 0.000000 1 2.500000 1.148000 7.290779 22.831250 19612 2 0.000000 -1 2.500000 1.148000 7.290779 22.831250 19613 2 0.000000 1 2.500000 58.548000 5.965183 26.343750 -19614 2 0.000000 -1.000000 2.500000 58.548000 5.965183 26.343750 +19614 2 0.000000 -1 2.500000 58.548000 5.965183 26.343750 19615 2 0.000000 1 2.500000 60.844000 1.988394 26.343750 19616 2 0.000000 -1 2.500000 60.844000 1.988394 26.343750 19617 2 0.000000 1 2.500000 63.140000 3.313991 29.856250 @@ -19635,7 +19635,7 @@ Atoms 19619 2 0.000000 1 2.500000 1.148000 7.290779 29.856250 19620 2 0.000000 -1 2.500000 1.148000 7.290779 29.856250 19621 2 0.000000 1 2.500000 58.548000 5.965183 33.368750 -19622 2 0.000000 -1.000000 2.500000 58.548000 5.965183 33.368750 +19622 2 0.000000 -1 2.500000 58.548000 5.965183 33.368750 19623 2 0.000000 1 2.500000 60.844000 1.988394 33.368750 19624 2 0.000000 -1 2.500000 60.844000 1.988394 33.368750 19625 2 0.000000 1 2.500000 63.140000 3.313991 36.881250 @@ -19643,7 +19643,7 @@ Atoms 19627 2 0.000000 1 2.500000 1.148000 7.290779 36.881250 19628 2 0.000000 -1 2.500000 1.148000 7.290779 36.881250 19629 2 0.000000 1 2.500000 58.548000 5.965183 40.393750 -19630 2 0.000000 -1.000000 2.500000 58.548000 5.965183 40.393750 +19630 2 0.000000 -1 2.500000 58.548000 5.965183 40.393750 19631 2 0.000000 1 2.500000 60.844000 1.988394 40.393750 19632 2 0.000000 -1 2.500000 60.844000 1.988394 40.393750 19633 2 0.000000 1 2.500000 63.140000 3.313991 43.906250 @@ -19651,7 +19651,7 @@ Atoms 19635 2 0.000000 1 2.500000 1.148000 7.290779 43.906250 19636 2 0.000000 -1 2.500000 1.148000 7.290779 43.906250 19637 2 0.000000 1 2.500000 58.548000 5.965183 47.418750 -19638 2 0.000000 -1.000000 2.500000 58.548000 5.965183 47.418750 +19638 2 0.000000 -1 2.500000 58.548000 5.965183 47.418750 19639 2 0.000000 1 2.500000 60.844000 1.988394 47.418750 19640 2 0.000000 -1 2.500000 60.844000 1.988394 47.418750 19641 2 0.000000 1 2.500000 63.140000 3.313991 50.931250 @@ -19659,7 +19659,7 @@ Atoms 19643 2 0.000000 1 2.500000 1.148000 7.290779 50.931250 19644 2 0.000000 -1 2.500000 1.148000 7.290779 50.931250 19645 2 0.000000 1 2.500000 58.548000 5.965183 54.443750 -19646 2 0.000000 -1.000000 2.500000 58.548000 5.965183 54.443750 +19646 2 0.000000 -1 2.500000 58.548000 5.965183 54.443750 19647 2 0.000000 1 2.500000 60.844000 1.988394 54.443750 19648 2 0.000000 -1 2.500000 60.844000 1.988394 54.443750 19649 2 0.000000 1 2.500000 63.140000 3.313991 57.956250 @@ -19667,7 +19667,7 @@ Atoms 19651 2 0.000000 1 2.500000 1.148000 7.290779 57.956250 19652 2 0.000000 -1 2.500000 1.148000 7.290779 57.956250 19653 2 0.000000 1 2.500000 58.548000 5.965183 61.468750 -19654 2 0.000000 -1.000000 2.500000 58.548000 5.965183 61.468750 +19654 2 0.000000 -1 2.500000 58.548000 5.965183 61.468750 19655 2 0.000000 1 2.500000 60.844000 1.988394 61.468750 19656 2 0.000000 -1 2.500000 60.844000 1.988394 61.468750 19657 2 0.000000 1 2.500000 63.140000 11.267568 1.756250 @@ -19675,7 +19675,7 @@ Atoms 19659 2 0.000000 1 2.500000 1.148000 15.244357 1.756250 19660 2 0.000000 -1 2.500000 1.148000 15.244357 1.756250 19661 2 0.000000 1 2.500000 58.548000 13.918760 5.268750 -19662 2 0.000000 -1.000000 2.500000 58.548000 13.918760 5.268750 +19662 2 0.000000 -1 2.500000 58.548000 13.918760 5.268750 19663 2 0.000000 1 2.500000 60.844000 9.941972 5.268750 19664 2 0.000000 -1 2.500000 60.844000 9.941972 5.268750 19665 2 0.000000 1 2.500000 63.140000 11.267568 8.781250 @@ -19683,7 +19683,7 @@ Atoms 19667 2 0.000000 1 2.500000 1.148000 15.244357 8.781250 19668 2 0.000000 -1 2.500000 1.148000 15.244357 8.781250 19669 2 0.000000 1 2.500000 58.548000 13.918760 12.293750 -19670 2 0.000000 -1.000000 2.500000 58.548000 13.918760 12.293750 +19670 2 0.000000 -1 2.500000 58.548000 13.918760 12.293750 19671 2 0.000000 1 2.500000 60.844000 9.941972 12.293750 19672 2 0.000000 -1 2.500000 60.844000 9.941972 12.293750 19673 2 0.000000 1 2.500000 63.140000 11.267568 15.806250 @@ -19691,7 +19691,7 @@ Atoms 19675 2 0.000000 1 2.500000 1.148000 15.244357 15.806250 19676 2 0.000000 -1 2.500000 1.148000 15.244357 15.806250 19677 2 0.000000 1 2.500000 58.548000 13.918760 19.318750 -19678 2 0.000000 -1.000000 2.500000 58.548000 13.918760 19.318750 +19678 2 0.000000 -1 2.500000 58.548000 13.918760 19.318750 19679 2 0.000000 1 2.500000 60.844000 9.941972 19.318750 19680 2 0.000000 -1 2.500000 60.844000 9.941972 19.318750 19681 2 0.000000 1 2.500000 63.140000 11.267568 22.831250 @@ -19699,7 +19699,7 @@ Atoms 19683 2 0.000000 1 2.500000 1.148000 15.244357 22.831250 19684 2 0.000000 -1 2.500000 1.148000 15.244357 22.831250 19685 2 0.000000 1 2.500000 58.548000 13.918760 26.343750 -19686 2 0.000000 -1.000000 2.500000 58.548000 13.918760 26.343750 +19686 2 0.000000 -1 2.500000 58.548000 13.918760 26.343750 19687 2 0.000000 1 2.500000 60.844000 9.941972 26.343750 19688 2 0.000000 -1 2.500000 60.844000 9.941972 26.343750 19689 2 0.000000 1 2.500000 63.140000 11.267568 29.856250 @@ -19707,7 +19707,7 @@ Atoms 19691 2 0.000000 1 2.500000 1.148000 15.244357 29.856250 19692 2 0.000000 -1 2.500000 1.148000 15.244357 29.856250 19693 2 0.000000 1 2.500000 58.548000 13.918760 33.368750 -19694 2 0.000000 -1.000000 2.500000 58.548000 13.918760 33.368750 +19694 2 0.000000 -1 2.500000 58.548000 13.918760 33.368750 19695 2 0.000000 1 2.500000 60.844000 9.941972 33.368750 19696 2 0.000000 -1 2.500000 60.844000 9.941972 33.368750 19697 2 0.000000 1 2.500000 63.140000 11.267568 36.881250 @@ -19715,7 +19715,7 @@ Atoms 19699 2 0.000000 1 2.500000 1.148000 15.244357 36.881250 19700 2 0.000000 -1 2.500000 1.148000 15.244357 36.881250 19701 2 0.000000 1 2.500000 58.548000 13.918760 40.393750 -19702 2 0.000000 -1.000000 2.500000 58.548000 13.918760 40.393750 +19702 2 0.000000 -1 2.500000 58.548000 13.918760 40.393750 19703 2 0.000000 1 2.500000 60.844000 9.941972 40.393750 19704 2 0.000000 -1 2.500000 60.844000 9.941972 40.393750 19705 2 0.000000 1 2.500000 63.140000 11.267568 43.906250 @@ -19723,7 +19723,7 @@ Atoms 19707 2 0.000000 1 2.500000 1.148000 15.244357 43.906250 19708 2 0.000000 -1 2.500000 1.148000 15.244357 43.906250 19709 2 0.000000 1 2.500000 58.548000 13.918760 47.418750 -19710 2 0.000000 -1.000000 2.500000 58.548000 13.918760 47.418750 +19710 2 0.000000 -1 2.500000 58.548000 13.918760 47.418750 19711 2 0.000000 1 2.500000 60.844000 9.941972 47.418750 19712 2 0.000000 -1 2.500000 60.844000 9.941972 47.418750 19713 2 0.000000 1 2.500000 63.140000 11.267568 50.931250 @@ -19731,7 +19731,7 @@ Atoms 19715 2 0.000000 1 2.500000 1.148000 15.244357 50.931250 19716 2 0.000000 -1 2.500000 1.148000 15.244357 50.931250 19717 2 0.000000 1 2.500000 58.548000 13.918760 54.443750 -19718 2 0.000000 -1.000000 2.500000 58.548000 13.918760 54.443750 +19718 2 0.000000 -1 2.500000 58.548000 13.918760 54.443750 19719 2 0.000000 1 2.500000 60.844000 9.941972 54.443750 19720 2 0.000000 -1 2.500000 60.844000 9.941972 54.443750 19721 2 0.000000 1 2.500000 63.140000 11.267568 57.956250 @@ -19739,7 +19739,7 @@ Atoms 19723 2 0.000000 1 2.500000 1.148000 15.244357 57.956250 19724 2 0.000000 -1 2.500000 1.148000 15.244357 57.956250 19725 2 0.000000 1 2.500000 58.548000 13.918760 61.468750 -19726 2 0.000000 -1.000000 2.500000 58.548000 13.918760 61.468750 +19726 2 0.000000 -1 2.500000 58.548000 13.918760 61.468750 19727 2 0.000000 1 2.500000 60.844000 9.941972 61.468750 19728 2 0.000000 -1 2.500000 60.844000 9.941972 61.468750 19729 2 0.000000 1 2.500000 63.140000 19.221145 1.756250 @@ -19747,7 +19747,7 @@ Atoms 19731 2 0.000000 1 2.500000 1.148000 23.197934 1.756250 19732 2 0.000000 -1 2.500000 1.148000 23.197934 1.756250 19733 2 0.000000 1 2.500000 58.548000 21.872338 5.268750 -19734 2 0.000000 -1.000000 2.500000 58.548000 21.872338 5.268750 +19734 2 0.000000 -1 2.500000 58.548000 21.872338 5.268750 19735 2 0.000000 1 2.500000 60.844000 17.895549 5.268750 19736 2 0.000000 -1 2.500000 60.844000 17.895549 5.268750 19737 2 0.000000 1 2.500000 63.140000 19.221145 8.781250 @@ -19755,7 +19755,7 @@ Atoms 19739 2 0.000000 1 2.500000 1.148000 23.197934 8.781250 19740 2 0.000000 -1 2.500000 1.148000 23.197934 8.781250 19741 2 0.000000 1 2.500000 58.548000 21.872338 12.293750 -19742 2 0.000000 -1.000000 2.500000 58.548000 21.872338 12.293750 +19742 2 0.000000 -1 2.500000 58.548000 21.872338 12.293750 19743 2 0.000000 1 2.500000 60.844000 17.895549 12.293750 19744 2 0.000000 -1 2.500000 60.844000 17.895549 12.293750 19745 2 0.000000 1 2.500000 63.140000 19.221145 15.806250 @@ -19763,7 +19763,7 @@ Atoms 19747 2 0.000000 1 2.500000 1.148000 23.197934 15.806250 19748 2 0.000000 -1 2.500000 1.148000 23.197934 15.806250 19749 2 0.000000 1 2.500000 58.548000 21.872338 19.318750 -19750 2 0.000000 -1.000000 2.500000 58.548000 21.872338 19.318750 +19750 2 0.000000 -1 2.500000 58.548000 21.872338 19.318750 19751 2 0.000000 1 2.500000 60.844000 17.895549 19.318750 19752 2 0.000000 -1 2.500000 60.844000 17.895549 19.318750 19753 2 0.000000 1 2.500000 63.140000 19.221145 22.831250 @@ -19771,7 +19771,7 @@ Atoms 19755 2 0.000000 1 2.500000 1.148000 23.197934 22.831250 19756 2 0.000000 -1 2.500000 1.148000 23.197934 22.831250 19757 2 0.000000 1 2.500000 58.548000 21.872338 26.343750 -19758 2 0.000000 -1.000000 2.500000 58.548000 21.872338 26.343750 +19758 2 0.000000 -1 2.500000 58.548000 21.872338 26.343750 19759 2 0.000000 1 2.500000 60.844000 17.895549 26.343750 19760 2 0.000000 -1 2.500000 60.844000 17.895549 26.343750 19761 2 0.000000 1 2.500000 63.140000 19.221145 29.856250 @@ -19779,7 +19779,7 @@ Atoms 19763 2 0.000000 1 2.500000 1.148000 23.197934 29.856250 19764 2 0.000000 -1 2.500000 1.148000 23.197934 29.856250 19765 2 0.000000 1 2.500000 58.548000 21.872338 33.368750 -19766 2 0.000000 -1.000000 2.500000 58.548000 21.872338 33.368750 +19766 2 0.000000 -1 2.500000 58.548000 21.872338 33.368750 19767 2 0.000000 1 2.500000 60.844000 17.895549 33.368750 19768 2 0.000000 -1 2.500000 60.844000 17.895549 33.368750 19769 2 0.000000 1 2.500000 63.140000 19.221145 36.881250 @@ -19787,7 +19787,7 @@ Atoms 19771 2 0.000000 1 2.500000 1.148000 23.197934 36.881250 19772 2 0.000000 -1 2.500000 1.148000 23.197934 36.881250 19773 2 0.000000 1 2.500000 58.548000 21.872338 40.393750 -19774 2 0.000000 -1.000000 2.500000 58.548000 21.872338 40.393750 +19774 2 0.000000 -1 2.500000 58.548000 21.872338 40.393750 19775 2 0.000000 1 2.500000 60.844000 17.895549 40.393750 19776 2 0.000000 -1 2.500000 60.844000 17.895549 40.393750 19777 2 0.000000 1 2.500000 63.140000 19.221145 43.906250 @@ -19795,7 +19795,7 @@ Atoms 19779 2 0.000000 1 2.500000 1.148000 23.197934 43.906250 19780 2 0.000000 -1 2.500000 1.148000 23.197934 43.906250 19781 2 0.000000 1 2.500000 58.548000 21.872338 47.418750 -19782 2 0.000000 -1.000000 2.500000 58.548000 21.872338 47.418750 +19782 2 0.000000 -1 2.500000 58.548000 21.872338 47.418750 19783 2 0.000000 1 2.500000 60.844000 17.895549 47.418750 19784 2 0.000000 -1 2.500000 60.844000 17.895549 47.418750 19785 2 0.000000 1 2.500000 63.140000 19.221145 50.931250 @@ -19803,7 +19803,7 @@ Atoms 19787 2 0.000000 1 2.500000 1.148000 23.197934 50.931250 19788 2 0.000000 -1 2.500000 1.148000 23.197934 50.931250 19789 2 0.000000 1 2.500000 58.548000 21.872338 54.443750 -19790 2 0.000000 -1.000000 2.500000 58.548000 21.872338 54.443750 +19790 2 0.000000 -1 2.500000 58.548000 21.872338 54.443750 19791 2 0.000000 1 2.500000 60.844000 17.895549 54.443750 19792 2 0.000000 -1 2.500000 60.844000 17.895549 54.443750 19793 2 0.000000 1 2.500000 63.140000 19.221145 57.956250 @@ -19811,7 +19811,7 @@ Atoms 19795 2 0.000000 1 2.500000 1.148000 23.197934 57.956250 19796 2 0.000000 -1 2.500000 1.148000 23.197934 57.956250 19797 2 0.000000 1 2.500000 58.548000 21.872338 61.468750 -19798 2 0.000000 -1.000000 2.500000 58.548000 21.872338 61.468750 +19798 2 0.000000 -1 2.500000 58.548000 21.872338 61.468750 19799 2 0.000000 1 2.500000 60.844000 17.895549 61.468750 19800 2 0.000000 -1 2.500000 60.844000 17.895549 61.468750 19801 2 0.000000 1 2.500000 63.140000 27.174722 1.756250 @@ -19819,7 +19819,7 @@ Atoms 19803 2 0.000000 1 2.500000 1.148000 31.151511 1.756250 19804 2 0.000000 -1 2.500000 1.148000 31.151511 1.756250 19805 2 0.000000 1 2.500000 58.548000 29.825915 5.268750 -19806 2 0.000000 -1.000000 2.500000 58.548000 29.825915 5.268750 +19806 2 0.000000 -1 2.500000 58.548000 29.825915 5.268750 19807 2 0.000000 1 2.500000 60.844000 25.849126 5.268750 19808 2 0.000000 -1 2.500000 60.844000 25.849126 5.268750 19809 2 0.000000 1 2.500000 63.140000 27.174722 8.781250 @@ -19827,7 +19827,7 @@ Atoms 19811 2 0.000000 1 2.500000 1.148000 31.151511 8.781250 19812 2 0.000000 -1 2.500000 1.148000 31.151511 8.781250 19813 2 0.000000 1 2.500000 58.548000 29.825915 12.293750 -19814 2 0.000000 -1.000000 2.500000 58.548000 29.825915 12.293750 +19814 2 0.000000 -1 2.500000 58.548000 29.825915 12.293750 19815 2 0.000000 1 2.500000 60.844000 25.849126 12.293750 19816 2 0.000000 -1 2.500000 60.844000 25.849126 12.293750 19817 2 0.000000 1 2.500000 63.140000 27.174722 15.806250 @@ -19835,7 +19835,7 @@ Atoms 19819 2 0.000000 1 2.500000 1.148000 31.151511 15.806250 19820 2 0.000000 -1 2.500000 1.148000 31.151511 15.806250 19821 2 0.000000 1 2.500000 58.548000 29.825915 19.318750 -19822 2 0.000000 -1.000000 2.500000 58.548000 29.825915 19.318750 +19822 2 0.000000 -1 2.500000 58.548000 29.825915 19.318750 19823 2 0.000000 1 2.500000 60.844000 25.849126 19.318750 19824 2 0.000000 -1 2.500000 60.844000 25.849126 19.318750 19825 2 0.000000 1 2.500000 63.140000 27.174722 22.831250 @@ -19843,7 +19843,7 @@ Atoms 19827 2 0.000000 1 2.500000 1.148000 31.151511 22.831250 19828 2 0.000000 -1 2.500000 1.148000 31.151511 22.831250 19829 2 0.000000 1 2.500000 58.548000 29.825915 26.343750 -19830 2 0.000000 -1.000000 2.500000 58.548000 29.825915 26.343750 +19830 2 0.000000 -1 2.500000 58.548000 29.825915 26.343750 19831 2 0.000000 1 2.500000 60.844000 25.849126 26.343750 19832 2 0.000000 -1 2.500000 60.844000 25.849126 26.343750 19833 2 0.000000 1 2.500000 63.140000 27.174722 29.856250 @@ -19851,7 +19851,7 @@ Atoms 19835 2 0.000000 1 2.500000 1.148000 31.151511 29.856250 19836 2 0.000000 -1 2.500000 1.148000 31.151511 29.856250 19837 2 0.000000 1 2.500000 58.548000 29.825915 33.368750 -19838 2 0.000000 -1.000000 2.500000 58.548000 29.825915 33.368750 +19838 2 0.000000 -1 2.500000 58.548000 29.825915 33.368750 19839 2 0.000000 1 2.500000 60.844000 25.849126 33.368750 19840 2 0.000000 -1 2.500000 60.844000 25.849126 33.368750 19841 2 0.000000 1 2.500000 63.140000 27.174722 36.881250 @@ -19859,7 +19859,7 @@ Atoms 19843 2 0.000000 1 2.500000 1.148000 31.151511 36.881250 19844 2 0.000000 -1 2.500000 1.148000 31.151511 36.881250 19845 2 0.000000 1 2.500000 58.548000 29.825915 40.393750 -19846 2 0.000000 -1.000000 2.500000 58.548000 29.825915 40.393750 +19846 2 0.000000 -1 2.500000 58.548000 29.825915 40.393750 19847 2 0.000000 1 2.500000 60.844000 25.849126 40.393750 19848 2 0.000000 -1 2.500000 60.844000 25.849126 40.393750 19849 2 0.000000 1 2.500000 63.140000 27.174722 43.906250 @@ -19867,7 +19867,7 @@ Atoms 19851 2 0.000000 1 2.500000 1.148000 31.151511 43.906250 19852 2 0.000000 -1 2.500000 1.148000 31.151511 43.906250 19853 2 0.000000 1 2.500000 58.548000 29.825915 47.418750 -19854 2 0.000000 -1.000000 2.500000 58.548000 29.825915 47.418750 +19854 2 0.000000 -1 2.500000 58.548000 29.825915 47.418750 19855 2 0.000000 1 2.500000 60.844000 25.849126 47.418750 19856 2 0.000000 -1 2.500000 60.844000 25.849126 47.418750 19857 2 0.000000 1 2.500000 63.140000 27.174722 50.931250 @@ -19875,7 +19875,7 @@ Atoms 19859 2 0.000000 1 2.500000 1.148000 31.151511 50.931250 19860 2 0.000000 -1 2.500000 1.148000 31.151511 50.931250 19861 2 0.000000 1 2.500000 58.548000 29.825915 54.443750 -19862 2 0.000000 -1.000000 2.500000 58.548000 29.825915 54.443750 +19862 2 0.000000 -1 2.500000 58.548000 29.825915 54.443750 19863 2 0.000000 1 2.500000 60.844000 25.849126 54.443750 19864 2 0.000000 -1 2.500000 60.844000 25.849126 54.443750 19865 2 0.000000 1 2.500000 63.140000 27.174722 57.956250 @@ -19883,7 +19883,7 @@ Atoms 19867 2 0.000000 1 2.500000 1.148000 31.151511 57.956250 19868 2 0.000000 -1 2.500000 1.148000 31.151511 57.956250 19869 2 0.000000 1 2.500000 58.548000 29.825915 61.468750 -19870 2 0.000000 -1.000000 2.500000 58.548000 29.825915 61.468750 +19870 2 0.000000 -1 2.500000 58.548000 29.825915 61.468750 19871 2 0.000000 1 2.500000 60.844000 25.849126 61.468750 19872 2 0.000000 -1 2.500000 60.844000 25.849126 61.468750 19873 2 0.000000 1 2.500000 63.140000 35.128300 1.756250 @@ -19891,7 +19891,7 @@ Atoms 19875 2 0.000000 1 2.500000 1.148000 39.105088 1.756250 19876 2 0.000000 -1 2.500000 1.148000 39.105088 1.756250 19877 2 0.000000 1 2.500000 58.548000 37.779492 5.268750 -19878 2 0.000000 -1.000000 2.500000 58.548000 37.779492 5.268750 +19878 2 0.000000 -1 2.500000 58.548000 37.779492 5.268750 19879 2 0.000000 1 2.500000 60.844000 33.802704 5.268750 19880 2 0.000000 -1 2.500000 60.844000 33.802704 5.268750 19881 2 0.000000 1 2.500000 63.140000 35.128300 8.781250 @@ -19899,7 +19899,7 @@ Atoms 19883 2 0.000000 1 2.500000 1.148000 39.105088 8.781250 19884 2 0.000000 -1 2.500000 1.148000 39.105088 8.781250 19885 2 0.000000 1 2.500000 58.548000 37.779492 12.293750 -19886 2 0.000000 -1.000000 2.500000 58.548000 37.779492 12.293750 +19886 2 0.000000 -1 2.500000 58.548000 37.779492 12.293750 19887 2 0.000000 1 2.500000 60.844000 33.802704 12.293750 19888 2 0.000000 -1 2.500000 60.844000 33.802704 12.293750 19889 2 0.000000 1 2.500000 63.140000 35.128300 15.806250 @@ -19907,7 +19907,7 @@ Atoms 19891 2 0.000000 1 2.500000 1.148000 39.105088 15.806250 19892 2 0.000000 -1 2.500000 1.148000 39.105088 15.806250 19893 2 0.000000 1 2.500000 58.548000 37.779492 19.318750 -19894 2 0.000000 -1.000000 2.500000 58.548000 37.779492 19.318750 +19894 2 0.000000 -1 2.500000 58.548000 37.779492 19.318750 19895 2 0.000000 1 2.500000 60.844000 33.802704 19.318750 19896 2 0.000000 -1 2.500000 60.844000 33.802704 19.318750 19897 2 0.000000 1 2.500000 63.140000 35.128300 22.831250 @@ -19915,7 +19915,7 @@ Atoms 19899 2 0.000000 1 2.500000 1.148000 39.105088 22.831250 19900 2 0.000000 -1 2.500000 1.148000 39.105088 22.831250 19901 2 0.000000 1 2.500000 58.548000 37.779492 26.343750 -19902 2 0.000000 -1.000000 2.500000 58.548000 37.779492 26.343750 +19902 2 0.000000 -1 2.500000 58.548000 37.779492 26.343750 19903 2 0.000000 1 2.500000 60.844000 33.802704 26.343750 19904 2 0.000000 -1 2.500000 60.844000 33.802704 26.343750 19905 2 0.000000 1 2.500000 63.140000 35.128300 29.856250 @@ -19923,7 +19923,7 @@ Atoms 19907 2 0.000000 1 2.500000 1.148000 39.105088 29.856250 19908 2 0.000000 -1 2.500000 1.148000 39.105088 29.856250 19909 2 0.000000 1 2.500000 58.548000 37.779492 33.368750 -19910 2 0.000000 -1.000000 2.500000 58.548000 37.779492 33.368750 +19910 2 0.000000 -1 2.500000 58.548000 37.779492 33.368750 19911 2 0.000000 1 2.500000 60.844000 33.802704 33.368750 19912 2 0.000000 -1 2.500000 60.844000 33.802704 33.368750 19913 2 0.000000 1 2.500000 63.140000 35.128300 36.881250 @@ -19931,7 +19931,7 @@ Atoms 19915 2 0.000000 1 2.500000 1.148000 39.105088 36.881250 19916 2 0.000000 -1 2.500000 1.148000 39.105088 36.881250 19917 2 0.000000 1 2.500000 58.548000 37.779492 40.393750 -19918 2 0.000000 -1.000000 2.500000 58.548000 37.779492 40.393750 +19918 2 0.000000 -1 2.500000 58.548000 37.779492 40.393750 19919 2 0.000000 1 2.500000 60.844000 33.802704 40.393750 19920 2 0.000000 -1 2.500000 60.844000 33.802704 40.393750 19921 2 0.000000 1 2.500000 63.140000 35.128300 43.906250 @@ -19939,7 +19939,7 @@ Atoms 19923 2 0.000000 1 2.500000 1.148000 39.105088 43.906250 19924 2 0.000000 -1 2.500000 1.148000 39.105088 43.906250 19925 2 0.000000 1 2.500000 58.548000 37.779492 47.418750 -19926 2 0.000000 -1.000000 2.500000 58.548000 37.779492 47.418750 +19926 2 0.000000 -1 2.500000 58.548000 37.779492 47.418750 19927 2 0.000000 1 2.500000 60.844000 33.802704 47.418750 19928 2 0.000000 -1 2.500000 60.844000 33.802704 47.418750 19929 2 0.000000 1 2.500000 63.140000 35.128300 50.931250 @@ -19947,7 +19947,7 @@ Atoms 19931 2 0.000000 1 2.500000 1.148000 39.105088 50.931250 19932 2 0.000000 -1 2.500000 1.148000 39.105088 50.931250 19933 2 0.000000 1 2.500000 58.548000 37.779492 54.443750 -19934 2 0.000000 -1.000000 2.500000 58.548000 37.779492 54.443750 +19934 2 0.000000 -1 2.500000 58.548000 37.779492 54.443750 19935 2 0.000000 1 2.500000 60.844000 33.802704 54.443750 19936 2 0.000000 -1 2.500000 60.844000 33.802704 54.443750 19937 2 0.000000 1 2.500000 63.140000 35.128300 57.956250 @@ -19955,7 +19955,7 @@ Atoms 19939 2 0.000000 1 2.500000 1.148000 39.105088 57.956250 19940 2 0.000000 -1 2.500000 1.148000 39.105088 57.956250 19941 2 0.000000 1 2.500000 58.548000 37.779492 61.468750 -19942 2 0.000000 -1.000000 2.500000 58.548000 37.779492 61.468750 +19942 2 0.000000 -1 2.500000 58.548000 37.779492 61.468750 19943 2 0.000000 1 2.500000 60.844000 33.802704 61.468750 19944 2 0.000000 -1 2.500000 60.844000 33.802704 61.468750 19945 2 0.000000 1 2.500000 63.140000 43.081877 1.756250 @@ -19963,7 +19963,7 @@ Atoms 19947 2 0.000000 1 2.500000 1.148000 47.058666 1.756250 19948 2 0.000000 -1 2.500000 1.148000 47.058666 1.756250 19949 2 0.000000 1 2.500000 58.548000 45.733070 5.268750 -19950 2 0.000000 -1.000000 2.500000 58.548000 45.733070 5.268750 +19950 2 0.000000 -1 2.500000 58.548000 45.733070 5.268750 19951 2 0.000000 1 2.500000 60.844000 41.756281 5.268750 19952 2 0.000000 -1 2.500000 60.844000 41.756281 5.268750 19953 2 0.000000 1 2.500000 63.140000 43.081877 8.781250 @@ -19971,7 +19971,7 @@ Atoms 19955 2 0.000000 1 2.500000 1.148000 47.058666 8.781250 19956 2 0.000000 -1 2.500000 1.148000 47.058666 8.781250 19957 2 0.000000 1 2.500000 58.548000 45.733070 12.293750 -19958 2 0.000000 -1.000000 2.500000 58.548000 45.733070 12.293750 +19958 2 0.000000 -1 2.500000 58.548000 45.733070 12.293750 19959 2 0.000000 1 2.500000 60.844000 41.756281 12.293750 19960 2 0.000000 -1 2.500000 60.844000 41.756281 12.293750 19961 2 0.000000 1 2.500000 63.140000 43.081877 15.806250 @@ -19979,7 +19979,7 @@ Atoms 19963 2 0.000000 1 2.500000 1.148000 47.058666 15.806250 19964 2 0.000000 -1 2.500000 1.148000 47.058666 15.806250 19965 2 0.000000 1 2.500000 58.548000 45.733070 19.318750 -19966 2 0.000000 -1.000000 2.500000 58.548000 45.733070 19.318750 +19966 2 0.000000 -1 2.500000 58.548000 45.733070 19.318750 19967 2 0.000000 1 2.500000 60.844000 41.756281 19.318750 19968 2 0.000000 -1 2.500000 60.844000 41.756281 19.318750 19969 2 0.000000 1 2.500000 63.140000 43.081877 22.831250 @@ -19987,7 +19987,7 @@ Atoms 19971 2 0.000000 1 2.500000 1.148000 47.058666 22.831250 19972 2 0.000000 -1 2.500000 1.148000 47.058666 22.831250 19973 2 0.000000 1 2.500000 58.548000 45.733070 26.343750 -19974 2 0.000000 -1.000000 2.500000 58.548000 45.733070 26.343750 +19974 2 0.000000 -1 2.500000 58.548000 45.733070 26.343750 19975 2 0.000000 1 2.500000 60.844000 41.756281 26.343750 19976 2 0.000000 -1 2.500000 60.844000 41.756281 26.343750 19977 2 0.000000 1 2.500000 63.140000 43.081877 29.856250 @@ -19995,7 +19995,7 @@ Atoms 19979 2 0.000000 1 2.500000 1.148000 47.058666 29.856250 19980 2 0.000000 -1 2.500000 1.148000 47.058666 29.856250 19981 2 0.000000 1 2.500000 58.548000 45.733070 33.368750 -19982 2 0.000000 -1.000000 2.500000 58.548000 45.733070 33.368750 +19982 2 0.000000 -1 2.500000 58.548000 45.733070 33.368750 19983 2 0.000000 1 2.500000 60.844000 41.756281 33.368750 19984 2 0.000000 -1 2.500000 60.844000 41.756281 33.368750 19985 2 0.000000 1 2.500000 63.140000 43.081877 36.881250 @@ -20003,7 +20003,7 @@ Atoms 19987 2 0.000000 1 2.500000 1.148000 47.058666 36.881250 19988 2 0.000000 -1 2.500000 1.148000 47.058666 36.881250 19989 2 0.000000 1 2.500000 58.548000 45.733070 40.393750 -19990 2 0.000000 -1.000000 2.500000 58.548000 45.733070 40.393750 +19990 2 0.000000 -1 2.500000 58.548000 45.733070 40.393750 19991 2 0.000000 1 2.500000 60.844000 41.756281 40.393750 19992 2 0.000000 -1 2.500000 60.844000 41.756281 40.393750 19993 2 0.000000 1 2.500000 63.140000 43.081877 43.906250 @@ -20011,7 +20011,7 @@ Atoms 19995 2 0.000000 1 2.500000 1.148000 47.058666 43.906250 19996 2 0.000000 -1 2.500000 1.148000 47.058666 43.906250 19997 2 0.000000 1 2.500000 58.548000 45.733070 47.418750 -19998 2 0.000000 -1.000000 2.500000 58.548000 45.733070 47.418750 +19998 2 0.000000 -1 2.500000 58.548000 45.733070 47.418750 19999 2 0.000000 1 2.500000 60.844000 41.756281 47.418750 20000 2 0.000000 -1 2.500000 60.844000 41.756281 47.418750 20001 2 0.000000 1 2.500000 63.140000 43.081877 50.931250 @@ -20019,7 +20019,7 @@ Atoms 20003 2 0.000000 1 2.500000 1.148000 47.058666 50.931250 20004 2 0.000000 -1 2.500000 1.148000 47.058666 50.931250 20005 2 0.000000 1 2.500000 58.548000 45.733070 54.443750 -20006 2 0.000000 -1.000000 2.500000 58.548000 45.733070 54.443750 +20006 2 0.000000 -1 2.500000 58.548000 45.733070 54.443750 20007 2 0.000000 1 2.500000 60.844000 41.756281 54.443750 20008 2 0.000000 -1 2.500000 60.844000 41.756281 54.443750 20009 2 0.000000 1 2.500000 63.140000 43.081877 57.956250 @@ -20027,7 +20027,7 @@ Atoms 20011 2 0.000000 1 2.500000 1.148000 47.058666 57.956250 20012 2 0.000000 -1 2.500000 1.148000 47.058666 57.956250 20013 2 0.000000 1 2.500000 58.548000 45.733070 61.468750 -20014 2 0.000000 -1.000000 2.500000 58.548000 45.733070 61.468750 +20014 2 0.000000 -1 2.500000 58.548000 45.733070 61.468750 20015 2 0.000000 1 2.500000 60.844000 41.756281 61.468750 20016 2 0.000000 -1 2.500000 60.844000 41.756281 61.468750 20017 2 0.000000 1 2.500000 63.140000 51.035454 1.756250 @@ -20035,7 +20035,7 @@ Atoms 20019 2 0.000000 1 2.500000 1.148000 55.012243 1.756250 20020 2 0.000000 -1 2.500000 1.148000 55.012243 1.756250 20021 2 0.000000 1 2.500000 58.548000 53.686647 5.268750 -20022 2 0.000000 -1.000000 2.500000 58.548000 53.686647 5.268750 +20022 2 0.000000 -1 2.500000 58.548000 53.686647 5.268750 20023 2 0.000000 1 2.500000 60.844000 49.709858 5.268750 20024 2 0.000000 -1 2.500000 60.844000 49.709858 5.268750 20025 2 0.000000 1 2.500000 63.140000 51.035454 8.781250 @@ -20043,7 +20043,7 @@ Atoms 20027 2 0.000000 1 2.500000 1.148000 55.012243 8.781250 20028 2 0.000000 -1 2.500000 1.148000 55.012243 8.781250 20029 2 0.000000 1 2.500000 58.548000 53.686647 12.293750 -20030 2 0.000000 -1.000000 2.500000 58.548000 53.686647 12.293750 +20030 2 0.000000 -1 2.500000 58.548000 53.686647 12.293750 20031 2 0.000000 1 2.500000 60.844000 49.709858 12.293750 20032 2 0.000000 -1 2.500000 60.844000 49.709858 12.293750 20033 2 0.000000 1 2.500000 63.140000 51.035454 15.806250 @@ -20051,7 +20051,7 @@ Atoms 20035 2 0.000000 1 2.500000 1.148000 55.012243 15.806250 20036 2 0.000000 -1 2.500000 1.148000 55.012243 15.806250 20037 2 0.000000 1 2.500000 58.548000 53.686647 19.318750 -20038 2 0.000000 -1.000000 2.500000 58.548000 53.686647 19.318750 +20038 2 0.000000 -1 2.500000 58.548000 53.686647 19.318750 20039 2 0.000000 1 2.500000 60.844000 49.709858 19.318750 20040 2 0.000000 -1 2.500000 60.844000 49.709858 19.318750 20041 2 0.000000 1 2.500000 63.140000 51.035454 22.831250 @@ -20059,7 +20059,7 @@ Atoms 20043 2 0.000000 1 2.500000 1.148000 55.012243 22.831250 20044 2 0.000000 -1 2.500000 1.148000 55.012243 22.831250 20045 2 0.000000 1 2.500000 58.548000 53.686647 26.343750 -20046 2 0.000000 -1.000000 2.500000 58.548000 53.686647 26.343750 +20046 2 0.000000 -1 2.500000 58.548000 53.686647 26.343750 20047 2 0.000000 1 2.500000 60.844000 49.709858 26.343750 20048 2 0.000000 -1 2.500000 60.844000 49.709858 26.343750 20049 2 0.000000 1 2.500000 63.140000 51.035454 29.856250 @@ -20067,7 +20067,7 @@ Atoms 20051 2 0.000000 1 2.500000 1.148000 55.012243 29.856250 20052 2 0.000000 -1 2.500000 1.148000 55.012243 29.856250 20053 2 0.000000 1 2.500000 58.548000 53.686647 33.368750 -20054 2 0.000000 -1.000000 2.500000 58.548000 53.686647 33.368750 +20054 2 0.000000 -1 2.500000 58.548000 53.686647 33.368750 20055 2 0.000000 1 2.500000 60.844000 49.709858 33.368750 20056 2 0.000000 -1 2.500000 60.844000 49.709858 33.368750 20057 2 0.000000 1 2.500000 63.140000 51.035454 36.881250 @@ -20075,7 +20075,7 @@ Atoms 20059 2 0.000000 1 2.500000 1.148000 55.012243 36.881250 20060 2 0.000000 -1 2.500000 1.148000 55.012243 36.881250 20061 2 0.000000 1 2.500000 58.548000 53.686647 40.393750 -20062 2 0.000000 -1.000000 2.500000 58.548000 53.686647 40.393750 +20062 2 0.000000 -1 2.500000 58.548000 53.686647 40.393750 20063 2 0.000000 1 2.500000 60.844000 49.709858 40.393750 20064 2 0.000000 -1 2.500000 60.844000 49.709858 40.393750 20065 2 0.000000 1 2.500000 63.140000 51.035454 43.906250 @@ -20083,7 +20083,7 @@ Atoms 20067 2 0.000000 1 2.500000 1.148000 55.012243 43.906250 20068 2 0.000000 -1 2.500000 1.148000 55.012243 43.906250 20069 2 0.000000 1 2.500000 58.548000 53.686647 47.418750 -20070 2 0.000000 -1.000000 2.500000 58.548000 53.686647 47.418750 +20070 2 0.000000 -1 2.500000 58.548000 53.686647 47.418750 20071 2 0.000000 1 2.500000 60.844000 49.709858 47.418750 20072 2 0.000000 -1 2.500000 60.844000 49.709858 47.418750 20073 2 0.000000 1 2.500000 63.140000 51.035454 50.931250 @@ -20091,7 +20091,7 @@ Atoms 20075 2 0.000000 1 2.500000 1.148000 55.012243 50.931250 20076 2 0.000000 -1 2.500000 1.148000 55.012243 50.931250 20077 2 0.000000 1 2.500000 58.548000 53.686647 54.443750 -20078 2 0.000000 -1.000000 2.500000 58.548000 53.686647 54.443750 +20078 2 0.000000 -1 2.500000 58.548000 53.686647 54.443750 20079 2 0.000000 1 2.500000 60.844000 49.709858 54.443750 20080 2 0.000000 -1 2.500000 60.844000 49.709858 54.443750 20081 2 0.000000 1 2.500000 63.140000 51.035454 57.956250 @@ -20099,7 +20099,7 @@ Atoms 20083 2 0.000000 1 2.500000 1.148000 55.012243 57.956250 20084 2 0.000000 -1 2.500000 1.148000 55.012243 57.956250 20085 2 0.000000 1 2.500000 58.548000 53.686647 61.468750 -20086 2 0.000000 -1.000000 2.500000 58.548000 53.686647 61.468750 +20086 2 0.000000 -1 2.500000 58.548000 53.686647 61.468750 20087 2 0.000000 1 2.500000 60.844000 49.709858 61.468750 20088 2 0.000000 -1 2.500000 60.844000 49.709858 61.468750 20089 2 0.000000 1 2.500000 63.140000 58.989032 1.756250 @@ -20107,7 +20107,7 @@ Atoms 20091 2 0.000000 1 2.500000 1.148000 62.965820 1.756250 20092 2 0.000000 -1 2.500000 1.148000 62.965820 1.756250 20093 2 0.000000 1 2.500000 58.548000 61.640224 5.268750 -20094 2 0.000000 -1.000000 2.500000 58.548000 61.640224 5.268750 +20094 2 0.000000 -1 2.500000 58.548000 61.640224 5.268750 20095 2 0.000000 1 2.500000 60.844000 57.663435 5.268750 20096 2 0.000000 -1 2.500000 60.844000 57.663435 5.268750 20097 2 0.000000 1 2.500000 63.140000 58.989032 8.781250 @@ -20115,7 +20115,7 @@ Atoms 20099 2 0.000000 1 2.500000 1.148000 62.965820 8.781250 20100 2 0.000000 -1 2.500000 1.148000 62.965820 8.781250 20101 2 0.000000 1 2.500000 58.548000 61.640224 12.293750 -20102 2 0.000000 -1.000000 2.500000 58.548000 61.640224 12.293750 +20102 2 0.000000 -1 2.500000 58.548000 61.640224 12.293750 20103 2 0.000000 1 2.500000 60.844000 57.663435 12.293750 20104 2 0.000000 -1 2.500000 60.844000 57.663435 12.293750 20105 2 0.000000 1 2.500000 63.140000 58.989032 15.806250 @@ -20123,7 +20123,7 @@ Atoms 20107 2 0.000000 1 2.500000 1.148000 62.965820 15.806250 20108 2 0.000000 -1 2.500000 1.148000 62.965820 15.806250 20109 2 0.000000 1 2.500000 58.548000 61.640224 19.318750 -20110 2 0.000000 -1.000000 2.500000 58.548000 61.640224 19.318750 +20110 2 0.000000 -1 2.500000 58.548000 61.640224 19.318750 20111 2 0.000000 1 2.500000 60.844000 57.663435 19.318750 20112 2 0.000000 -1 2.500000 60.844000 57.663435 19.318750 20113 2 0.000000 1 2.500000 63.140000 58.989032 22.831250 @@ -20131,7 +20131,7 @@ Atoms 20115 2 0.000000 1 2.500000 1.148000 62.965820 22.831250 20116 2 0.000000 -1 2.500000 1.148000 62.965820 22.831250 20117 2 0.000000 1 2.500000 58.548000 61.640224 26.343750 -20118 2 0.000000 -1.000000 2.500000 58.548000 61.640224 26.343750 +20118 2 0.000000 -1 2.500000 58.548000 61.640224 26.343750 20119 2 0.000000 1 2.500000 60.844000 57.663435 26.343750 20120 2 0.000000 -1 2.500000 60.844000 57.663435 26.343750 20121 2 0.000000 1 2.500000 63.140000 58.989032 29.856250 @@ -20139,7 +20139,7 @@ Atoms 20123 2 0.000000 1 2.500000 1.148000 62.965820 29.856250 20124 2 0.000000 -1 2.500000 1.148000 62.965820 29.856250 20125 2 0.000000 1 2.500000 58.548000 61.640224 33.368750 -20126 2 0.000000 -1.000000 2.500000 58.548000 61.640224 33.368750 +20126 2 0.000000 -1 2.500000 58.548000 61.640224 33.368750 20127 2 0.000000 1 2.500000 60.844000 57.663435 33.368750 20128 2 0.000000 -1 2.500000 60.844000 57.663435 33.368750 20129 2 0.000000 1 2.500000 63.140000 58.989032 36.881250 @@ -20147,7 +20147,7 @@ Atoms 20131 2 0.000000 1 2.500000 1.148000 62.965820 36.881250 20132 2 0.000000 -1 2.500000 1.148000 62.965820 36.881250 20133 2 0.000000 1 2.500000 58.548000 61.640224 40.393750 -20134 2 0.000000 -1.000000 2.500000 58.548000 61.640224 40.393750 +20134 2 0.000000 -1 2.500000 58.548000 61.640224 40.393750 20135 2 0.000000 1 2.500000 60.844000 57.663435 40.393750 20136 2 0.000000 -1 2.500000 60.844000 57.663435 40.393750 20137 2 0.000000 1 2.500000 63.140000 58.989032 43.906250 @@ -20155,7 +20155,7 @@ Atoms 20139 2 0.000000 1 2.500000 1.148000 62.965820 43.906250 20140 2 0.000000 -1 2.500000 1.148000 62.965820 43.906250 20141 2 0.000000 1 2.500000 58.548000 61.640224 47.418750 -20142 2 0.000000 -1.000000 2.500000 58.548000 61.640224 47.418750 +20142 2 0.000000 -1 2.500000 58.548000 61.640224 47.418750 20143 2 0.000000 1 2.500000 60.844000 57.663435 47.418750 20144 2 0.000000 -1 2.500000 60.844000 57.663435 47.418750 20145 2 0.000000 1 2.500000 63.140000 58.989032 50.931250 @@ -20163,7 +20163,7 @@ Atoms 20147 2 0.000000 1 2.500000 1.148000 62.965820 50.931250 20148 2 0.000000 -1 2.500000 1.148000 62.965820 50.931250 20149 2 0.000000 1 2.500000 58.548000 61.640224 54.443750 -20150 2 0.000000 -1.000000 2.500000 58.548000 61.640224 54.443750 +20150 2 0.000000 -1 2.500000 58.548000 61.640224 54.443750 20151 2 0.000000 1 2.500000 60.844000 57.663435 54.443750 20152 2 0.000000 -1 2.500000 60.844000 57.663435 54.443750 20153 2 0.000000 1 2.500000 63.140000 58.989032 57.956250 @@ -20171,6 +20171,6 @@ Atoms 20155 2 0.000000 1 2.500000 1.148000 62.965820 57.956250 20156 2 0.000000 -1 2.500000 1.148000 62.965820 57.956250 20157 2 0.000000 1 2.500000 58.548000 61.640224 61.468750 -20158 2 0.000000 -1.000000 2.500000 58.548000 61.640224 61.468750 +20158 2 0.000000 -1 2.500000 58.548000 61.640224 61.468750 20159 2 0.000000 1 2.500000 60.844000 57.663435 61.468750 20160 2 0.000000 -1 2.500000 60.844000 57.663435 61.468750 From 6d94fc1b3d64ae95a15cacc4dadc3fd944638d08 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 14:07:30 -0400 Subject: [PATCH 057/138] include cstdlib in lmptype.h since we define ATOX() macros. --- src/lmptype.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/lmptype.h b/src/lmptype.h index 12fa6cc4fb..ad00df6c63 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -37,6 +37,7 @@ #endif #include +#include #include // requires C++-11 #include // requires C++-11 From 47fc31d00577e6299705ba64defe5ae7e6bbb00e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 14:21:53 -0400 Subject: [PATCH 058/138] move inline functions to the only place they are used. no need to use size_t for indices that are small --- src/USER-MEAMC/meam.h | 15 --------------- src/USER-MEAMC/meam_setup_global.cpp | 17 ++++++++++++++++- 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h index da55805790..4e5b298ffb 100644 --- a/src/USER-MEAMC/meam.h +++ b/src/USER-MEAMC/meam.h @@ -234,21 +234,6 @@ static inline bool iszero(const double f) { return fabs(f) < 1e-20; } -template -static inline void setall2d(TYPE (&arr)[maxi][maxj], const TYPE v) { - for (size_t i = 0; i < maxi; i++) - for (size_t j = 0; j < maxj; j++) - arr[i][j] = v; -} - -template -static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v) { - for (size_t i = 0; i < maxi; i++) - for (size_t j = 0; j < maxj; j++) - for (size_t k = 0; k < maxk; k++) - arr[i][j][k] = v; -} - // Helper functions static inline double fdiv_zero(const double n, const double d) { diff --git a/src/USER-MEAMC/meam_setup_global.cpp b/src/USER-MEAMC/meam_setup_global.cpp index 503ee65496..b66aafa06c 100644 --- a/src/USER-MEAMC/meam_setup_global.cpp +++ b/src/USER-MEAMC/meam_setup_global.cpp @@ -2,6 +2,21 @@ #include using namespace LAMMPS_NS; +template +static inline void setall2d(TYPE (&arr)[maxi][maxj], const TYPE v) { + for (int i = 0; i < maxi; i++) + for (int j = 0; j < maxj; j++) + arr[i][j] = v; +} + +template +static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v) { + for (int i = 0; i < maxi; i++) + for (int j = 0; j < maxj; j++) + for (int k = 0; k < maxk; k++) + arr[i][j][k] = v; +} + void MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* /*atwt*/, double* alpha, double* b0, double* b1, double* b2, double* b3, double* alat, double* esub, @@ -56,7 +71,7 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, doub setall2d(this->repuls_meam, 0.0); setall3d(this->Cmax_meam, 2.8); setall3d(this->Cmin_meam, 2.0); - setall2d(this->ebound_meam, pow(2.8, 2) / (4.0 * (2.8 - 1.0))); + setall2d(this->ebound_meam, (2.8*2.8) / (4.0 * (2.8 - 1.0))); setall2d(this->delta_meam, 0.0); setall2d(this->nn2_meam, 0); setall2d(this->zbl_meam, 1); From d4503a05a47b94e65eaaf47910234abe835bc47a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 14:22:33 -0400 Subject: [PATCH 059/138] mention that cstdlib is included in lmptype.h now, too. --- doc/include-file-conventions.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md index c9f8bd5cb1..132f2ec4eb 100644 --- a/doc/include-file-conventions.md +++ b/doc/include-file-conventions.md @@ -107,7 +107,7 @@ Include files should be included in this order: #### pointers.h The `pointer.h` header file also includes `cstdio` and `lmptype.h` -(and through it `stdint.h`, `intttypes.h`, and `climits`). +(and through it `stdint.h`, `intttypes.h`, cstdlib, and `climits`). This means any header including `pointers.h` can assume that `FILE`, `NULL`, `INT_MAX` are defined. From f5bf86b32d668d9fcbe1e5e80089f620ddcfab9e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 16:27:00 -0400 Subject: [PATCH 060/138] more improvements to CMake build for USER-PLUMED on MacOSX default to shared linkage on MacOSX to avoid linker issues from configure/cmake library detection differences link/depend on GSL and LAPACK explicitly only for static linkage --- cmake/Modules/Packages/USER-PLUMED.cmake | 18 ++++++++++++++---- 1 file changed, 14 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index a9c5a59338..0b3d13cd70 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -1,15 +1,25 @@ if(PKG_USER-PLUMED) - find_package(GSL REQUIRED) - set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") + if(APPLE) + set(PLUMED_MODE "shared" CACHE STRING "Linkage mode for Plumed2 library") + else() + set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") + endif() set(PLUMED_MODE_VALUES static shared runtime) set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) validate_option(PLUMED_MODE PLUMED_MODE_VALUES) string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) - if((PLUMED_MODE STREQUAL "STATIC") AND NOT LAPACK_LIBRARIES) + set(PLUMED_LINK_LIBS "") + if(PLUMED_MODE STREQUAL "STATIC") find_package(LAPACK REQUIRED) find_package(BLAS REQUIRED) + find_package(GSL REQUIRED) list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) + list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${GSL_LIBRARIES}) + find_package(ZLIB QUIET) + if(ZLIB_FOUND) + list(APPEND PLUMED_LINK_LIBS ${ZLIB_LIBRARIES}) + endif() endif() find_package(PkgConfig QUIET) @@ -59,7 +69,7 @@ if(PKG_USER-PLUMED) list(APPEND LAMMPS_DEPS plumed_build) if(PLUMED_MODE STREQUAL "STATIC") add_definitions(-D__PLUMED_WRAPPER_CXX=1) - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS}) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${PLUMED_LINK_LIBS} ${CMAKE_DL_LIBS}) elseif(PLUMED_MODE STREQUAL "SHARED") list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} ${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_DL_LIBS}) elseif(PLUMED_MODE STREQUAL "RUNTIME") From 528ec75f8879af135ce256b02bb4882d4c9e4768 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 16:38:40 -0400 Subject: [PATCH 061/138] special case for MacOSX not needed --- cmake/Modules/Packages/USER-PLUMED.cmake | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index 0b3d13cd70..5c35e13bda 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -1,9 +1,5 @@ if(PKG_USER-PLUMED) - if(APPLE) - set(PLUMED_MODE "shared" CACHE STRING "Linkage mode for Plumed2 library") - else() - set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") - endif() + set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") set(PLUMED_MODE_VALUES static shared runtime) set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) validate_option(PLUMED_MODE PLUMED_MODE_VALUES) From 882b2301bb21413eb3d464c74a0e4b5cac5131a3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 16:48:50 -0400 Subject: [PATCH 062/138] handle shared library extension on macosx for plumed runtime build --- lib/plumed/Install.py | 7 +++++-- lib/plumed/Makefile.lammps.runtime.macosx | 5 +++++ 2 files changed, 10 insertions(+), 2 deletions(-) create mode 100644 lib/plumed/Makefile.lammps.runtime.macosx diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index a59200d1f8..e34fc9236a 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -6,7 +6,7 @@ used to automate the steps described in the README file in this dir """ from __future__ import print_function -import sys, os, subprocess, shutil +import sys, os, platform, subprocess, shutil from argparse import ArgumentParser sys.path.append('..') @@ -130,7 +130,10 @@ if os.path.isfile("Makefile.lammps.%s" % mode): print("Creating Makefile.lammps") plumedinc = os.path.join('liblink', 'plumed', 'src', 'lib', 'Plumed.inc.' + mode) lines1 = open(plumedinc, 'r').readlines() - lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines() + if (platform.system() == 'Darwin' and os.path.isfile("Makefile.lammps.%s.macosx")): + lines2 = open("Makefile.lammps.%s.macosx" % mode, 'r').readlines() + else: + lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines() fp = open("Makefile.lammps", 'w') fp.write("PLUMED_LIBDIR=" + os.path.join(homedir, "lib\n")) for line in lines1: diff --git a/lib/plumed/Makefile.lammps.runtime.macosx b/lib/plumed/Makefile.lammps.runtime.macosx new file mode 100644 index 0000000000..d0ae6e82a5 --- /dev/null +++ b/lib/plumed/Makefile.lammps.runtime.macosx @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +plumed_SYSINC = -D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=$(PLUMED_LIBDIR)/libplumedKernel.dylib +plumed_SYSLIB = $(PLUMED_LOAD) -rdynamic +plumed_SYSPATH = From 2b288bc9e05e39fd58c6709636451beccc0da20b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 16:53:27 -0400 Subject: [PATCH 063/138] add missing mode keyword for substitution --- lib/plumed/Install.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index e34fc9236a..d56b68b877 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -130,7 +130,7 @@ if os.path.isfile("Makefile.lammps.%s" % mode): print("Creating Makefile.lammps") plumedinc = os.path.join('liblink', 'plumed', 'src', 'lib', 'Plumed.inc.' + mode) lines1 = open(plumedinc, 'r').readlines() - if (platform.system() == 'Darwin' and os.path.isfile("Makefile.lammps.%s.macosx")): + if (platform.system() == 'Darwin' and os.path.isfile("Makefile.lammps.%s.macosx" % mode)): lines2 = open("Makefile.lammps.%s.macosx" % mode, 'r').readlines() else: lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines() From bc79412203448c480362c1583b37b4f1f2b7a3f3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2019 22:54:02 -0400 Subject: [PATCH 064/138] list(TRANSFORM ...) is not portable to older versions of cmake. work around it. --- cmake/CMakeLists.txt | 61 ++++++++++++++++++++++---------------------- 1 file changed, 30 insertions(+), 31 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 2fc7fc8307..187b41e980 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -497,37 +497,36 @@ if(BUILD_LIB) add_dependencies(lammps ${LAMMPS_DEPS}) endif() set(LAMMPS_CXX_HEADERS - angle.h - atom.h - bond.h - citeme.h - comm.h - compute.h - dihedral.h - domain.h - error.h - fix.h - force.h - group.h - improper.h - input.h - kspace.h - lammps.h - lattice.h - lmppython.h - memory.h - modify.h - neighbor.h - neigh_list.h - output.h - pair.h - pointers.h - region.h - timer.h - universe.h - update.h - variable.h) - list(TRANSFORM LAMMPS_CXX_HEADERS PREPEND ${LAMMPS_SOURCE_DIR}/) + ${LAMMPS_SOURCE_DIR}/angle.h + ${LAMMPS_SOURCE_DIR}/atom.h + ${LAMMPS_SOURCE_DIR}/bond.h + ${LAMMPS_SOURCE_DIR}/citeme.h + ${LAMMPS_SOURCE_DIR}/comm.h + ${LAMMPS_SOURCE_DIR}/compute.h + ${LAMMPS_SOURCE_DIR}/dihedral.h + ${LAMMPS_SOURCE_DIR}/domain.h + ${LAMMPS_SOURCE_DIR}/error.h + ${LAMMPS_SOURCE_DIR}/fix.h + ${LAMMPS_SOURCE_DIR}/force.h + ${LAMMPS_SOURCE_DIR}/group.h + ${LAMMPS_SOURCE_DIR}/improper.h + ${LAMMPS_SOURCE_DIR}/input.h + ${LAMMPS_SOURCE_DIR}/kspace.h + ${LAMMPS_SOURCE_DIR}/lammps.h + ${LAMMPS_SOURCE_DIR}/lattice.h + ${LAMMPS_SOURCE_DIR}/lmppython.h + ${LAMMPS_SOURCE_DIR}/memory.h + ${LAMMPS_SOURCE_DIR}/modify.h + ${LAMMPS_SOURCE_DIR}/neighbor.h + ${LAMMPS_SOURCE_DIR}/neigh_list.h + ${LAMMPS_SOURCE_DIR}/output.h + ${LAMMPS_SOURCE_DIR}/pair.h + ${LAMMPS_SOURCE_DIR}/pointers.h + ${LAMMPS_SOURCE_DIR}/region.h + ${LAMMPS_SOURCE_DIR}/timer.h + ${LAMMPS_SOURCE_DIR}/universe.h + ${LAMMPS_SOURCE_DIR}/update.h + ${LAMMPS_SOURCE_DIR}/variable.h) set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) From da3b91a744731789f723a314fb41e68bf7cc92b1 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 31 Jul 2019 03:11:44 -0400 Subject: [PATCH 065/138] Remove not existing files from USER-PHONON Install.sh --- src/USER-PHONON/Install.sh | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/USER-PHONON/Install.sh b/src/USER-PHONON/Install.sh index a73f529cfa..26104b45cf 100755 --- a/src/USER-PHONON/Install.sh +++ b/src/USER-PHONON/Install.sh @@ -42,5 +42,3 @@ action fix_phonon.cpp fft3d_wrap.h action fix_phonon.h fft3d_wrap.h action dynamical_matrix.cpp action dynamical_matrix.h -action third_order.cpp -action third_order.h From 3cc8508795fefedd4532d27dfeecc1957f6144bf Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 31 Jul 2019 03:22:22 -0400 Subject: [PATCH 066/138] Add missing definition of NULL in USER-PTM header --- src/USER-PTM/ptm_initialize_data.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-PTM/ptm_initialize_data.h b/src/USER-PTM/ptm_initialize_data.h index 4e7f3e8f0a..87111b1282 100644 --- a/src/USER-PTM/ptm_initialize_data.h +++ b/src/USER-PTM/ptm_initialize_data.h @@ -15,6 +15,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #include "ptm_deformation_gradient.h" #include "ptm_fundamental_mappings.h" #include "ptm_alt_templates.h" +#include namespace ptm { From 0fa9cd5004d35a50dd9943a1fec649dcb72f9c78 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Jul 2019 05:03:59 -0400 Subject: [PATCH 067/138] use utils::strmatch to simplify checks for compatible thermostat/barostat fixes --- src/REPLICA/temper.cpp | 34 ++++++---------------------------- src/USER-MISC/temper_npt.cpp | 5 +++-- 2 files changed, 9 insertions(+), 30 deletions(-) diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 46fc3af649..2352a7de48 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -31,6 +31,7 @@ #include "finish.h" #include "timer.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -94,34 +95,11 @@ void Temper::command(int narg, char **arg) // fix style must be appropriate for temperature control, i.e. it needs // to provide a working Fix::reset_target() and must not change the volume. - if ((strcmp(modify->fix[whichfix]->style,"nvt") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/asphere") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/asphere/omp") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/body") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/eff") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/intel") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/kk") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/kk/host") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/kk/device") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/omp") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/sphere") != 0) && - (strcmp(modify->fix[whichfix]->style,"nvt/sphere/omp") != 0) && - (strcmp(modify->fix[whichfix]->style,"langevin") != 0) && - (strcmp(modify->fix[whichfix]->style,"langevin/drude") != 0) && - (strcmp(modify->fix[whichfix]->style,"langevin/eff") != 0) && - (strcmp(modify->fix[whichfix]->style,"gld") != 0) && - (strcmp(modify->fix[whichfix]->style,"gle") != 0) && - (strcmp(modify->fix[whichfix]->style,"rigid/nvt") != 0) && - (strcmp(modify->fix[whichfix]->style,"rigid/nvt/small") != 0) && - (strcmp(modify->fix[whichfix]->style,"rigid/nvt/omp") != 0) && - (strcmp(modify->fix[whichfix]->style,"rigid/nvt/small/omp") != 0) && - (strcmp(modify->fix[whichfix]->style,"temp/berendsen") != 0) && - (strcmp(modify->fix[whichfix]->style,"temp/berendsen/cuda") != 0) && - (strcmp(modify->fix[whichfix]->style,"temp/csvr") != 0) && - (strcmp(modify->fix[whichfix]->style,"temp/csld") != 0) && - (strcmp(modify->fix[whichfix]->style,"temp/rescale") != 0) && - (strcmp(modify->fix[whichfix]->style,"temp/rescale/cuda") != 0) && - (strcmp(modify->fix[whichfix]->style,"temp/rescale/eff") != 0)) + if ((!utils::strmatch(modify->fix[whichfix]->style,"^nvt")) && + (!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) && + (!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) && + (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) && + (!utils::strcmp(modify->fix[whichfix]->style,"^temp/")) error->universe_all(FLERR,"Tempering temperature fix is not supported"); // setup for long tempering run diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index 9fd4bd6d06..1fff222835 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -33,6 +33,7 @@ #include "finish.h" #include "timer.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -97,8 +98,8 @@ void TemperNPT::command(int narg, char **arg) // change the volume. This currently only applies to fix npt and // fix rigid/npt variants - if ((strncmp(modify->fix[whichfix]->style,"npt",3) != 0) - && (strncmp(modify->fix[whichfix]->style,"rigid/npt",9) != 0)) + if ( (!utils::strmatch(modify->fix[whichfix]->style,"^npt")) && + (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/npt")) ) error->universe_all(FLERR,"Tempering temperature and pressure fix is not supported"); // setup for long tempering run From 4011f6650de39065bcd616d19bc8cdf69e065e18 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Jul 2019 05:05:17 -0400 Subject: [PATCH 068/138] first step of adding timeout support to temper commands --- src/REPLICA/temper.cpp | 4 ++++ src/USER-MISC/temper_grem.cpp | 3 +++ src/USER-MISC/temper_npt.cpp | 4 ++++ 3 files changed, 11 insertions(+) diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 2352a7de48..24c79c45bf 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -71,6 +71,10 @@ void Temper::command(int narg, char **arg) nevery = force->inumeric(FLERR,arg[1]); double temp = force->numeric(FLERR,arg[2]); + // ignore temper command, if walltime limit was already reached + + if (timer->is_timeout()) return; + for (whichfix = 0; whichfix < modify->nfix; whichfix++) if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break; if (whichfix == modify->nfix) diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp index d0e2fa5606..abc18b2ddf 100644 --- a/src/USER-MISC/temper_grem.cpp +++ b/src/USER-MISC/temper_grem.cpp @@ -71,6 +71,9 @@ void TemperGrem::command(int narg, char **arg) nevery = force->inumeric(FLERR,arg[1]); double lambda = force->numeric(FLERR,arg[2]); + // ignore temper command, if walltime limit was already reached + if (timer->is_timeout()) return; + // Get and check if gREM fix exists for (whichfix = 0; whichfix < modify->nfix; whichfix++) if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break; diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index 1fff222835..ea8cc08369 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -74,6 +74,10 @@ void TemperNPT::command(int narg, char **arg) double temp = force->numeric(FLERR,arg[2]); double press_set = force->numeric(FLERR,arg[6]); + // ignore temper command, if walltime limit was already reached + + if (timer->is_timeout()) return; + for (whichfix = 0; whichfix < modify->nfix; whichfix++) if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break; if (whichfix == modify->nfix) From 58404946db5680811dbd6122d6e4fae84f1cf13b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Jul 2019 23:26:13 -0400 Subject: [PATCH 069/138] add timer timeout support to temper commands --- src/REPLICA/temper.cpp | 7 ++++++- src/USER-MISC/temper_grem.cpp | 5 +++++ src/USER-MISC/temper_npt.cpp | 5 +++++ 3 files changed, 16 insertions(+), 1 deletion(-) diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 24c79c45bf..daa17c4cf4 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -103,12 +103,14 @@ void Temper::command(int narg, char **arg) (!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) && (!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) && (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) && - (!utils::strcmp(modify->fix[whichfix]->style,"^temp/")) + (!utils::strcmp(modify->fix[whichfix]->style,"^temp/"))) error->universe_all(FLERR,"Tempering temperature fix is not supported"); // setup for long tempering run update->whichflag = 1; + timer->init_timeout(); + update->nsteps = nsteps; update->beginstep = update->firststep = update->ntimestep; update->endstep = update->laststep = update->firststep + nsteps; @@ -213,6 +215,9 @@ void Temper::command(int narg, char **arg) for (int iswap = 0; iswap < nswaps; iswap++) { + if (timer->is_timeout()) break; + timer->init_timeout(); + // run for nevery timesteps update->integrate->run(nevery); diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp index abc18b2ddf..e05a27bb14 100644 --- a/src/USER-MISC/temper_grem.cpp +++ b/src/USER-MISC/temper_grem.cpp @@ -130,6 +130,8 @@ void TemperGrem::command(int narg, char **arg) // setup for long tempering run update->whichflag = 1; + timer->init_timeout(); + update->nsteps = nsteps; update->beginstep = update->firststep = update->ntimestep; update->endstep = update->laststep = update->firststep + nsteps; @@ -235,6 +237,9 @@ void TemperGrem::command(int narg, char **arg) for (int iswap = 0; iswap < nswaps; iswap++) { + if (timer->is_timeout()) break; + timer->init_timeout(); + // run for nevery timesteps update->integrate->run(nevery); diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index ea8cc08369..d40ca3b707 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -109,6 +109,8 @@ void TemperNPT::command(int narg, char **arg) // setup for long tempering run update->whichflag = 1; + timer->init_timeout(); + update->nsteps = nsteps; update->beginstep = update->firststep = update->ntimestep; update->endstep = update->laststep = update->firststep + nsteps; @@ -214,6 +216,9 @@ void TemperNPT::command(int narg, char **arg) for (int iswap = 0; iswap < nswaps; iswap++) { + if (timer->is_timeout()) break; + timer->init_timeout(); + // run for nevery timesteps update->integrate->run(nevery); From 75c1e2856600482807da4930775cff527cb53eb8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Jul 2019 23:28:57 -0400 Subject: [PATCH 070/138] fix typo --- src/REPLICA/temper.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index daa17c4cf4..cd14de9475 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -103,7 +103,7 @@ void Temper::command(int narg, char **arg) (!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) && (!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) && (!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) && - (!utils::strcmp(modify->fix[whichfix]->style,"^temp/"))) + (!utils::strmatch(modify->fix[whichfix]->style,"^temp/"))) error->universe_all(FLERR,"Tempering temperature fix is not supported"); // setup for long tempering run From 074ae06b36918819fc9d040afbf046a036e53164 Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Thu, 1 Aug 2019 02:19:49 -0700 Subject: [PATCH 071/138] Bug fix for eam/intel per-atom energy calculation. --- src/USER-INTEL/pair_eam_intel.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp index 9d2629ef1c..32d7e74cbc 100644 --- a/src/USER-INTEL/pair_eam_intel.cpp +++ b/src/USER-INTEL/pair_eam_intel.cpp @@ -451,7 +451,6 @@ void PairEAMIntel::eval(const int offload, const int vflag, if (tid == 0) comm->forward_comm_pair(this); - if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T)); #if defined(_OPENMP) #pragma omp barrier From 207976f4e9ddcb6a12bdfed741acdc808dd1d3eb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 06:11:05 -0400 Subject: [PATCH 072/138] avoid abort when timeout appears in temper commands --- src/REPLICA/temper.cpp | 5 ++--- src/USER-MISC/temper_grem.cpp | 6 ++---- src/USER-MISC/temper_npt.cpp | 5 ++--- 3 files changed, 6 insertions(+), 10 deletions(-) diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index cd14de9475..00ca062ecc 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -215,12 +215,11 @@ void Temper::command(int narg, char **arg) for (int iswap = 0; iswap < nswaps; iswap++) { - if (timer->is_timeout()) break; - timer->init_timeout(); - // run for nevery timesteps + timer->init_timeout(); update->integrate->run(nevery); + if (timer->is_timeout()) break; // compute PE // notify compute it will be called at next swap diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp index e05a27bb14..692f78cf9f 100644 --- a/src/USER-MISC/temper_grem.cpp +++ b/src/USER-MISC/temper_grem.cpp @@ -237,12 +237,11 @@ void TemperGrem::command(int narg, char **arg) for (int iswap = 0; iswap < nswaps; iswap++) { - if (timer->is_timeout()) break; - timer->init_timeout(); - // run for nevery timesteps + timer->init_timeout(); update->integrate->run(nevery); + if (timer->is_timeout()) break; // compute PE // notify compute it will be called at next swap @@ -250,7 +249,6 @@ void TemperGrem::command(int narg, char **arg) pe = pe_compute->compute_scalar(); pe_compute->addstep(update->ntimestep + nevery); - // which = which of 2 kinds of swaps to do (0,1) if (!ranswap) which = iswap % 2; diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index d40ca3b707..55c9aadc6f 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -216,12 +216,11 @@ void TemperNPT::command(int narg, char **arg) for (int iswap = 0; iswap < nswaps; iswap++) { - if (timer->is_timeout()) break; - timer->init_timeout(); - // run for nevery timesteps + timer->init_timeout(); update->integrate->run(nevery); + if (timer->is_timeout()) break; // compute PE // notify compute it will be called at next swap From 892e4759df463d0439a44d4997fd277331cfb7d7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 07:02:55 -0400 Subject: [PATCH 073/138] protect Spectrum MPI detection from failing to compile with MPI libraries implementing MPI version 2 or 1 --- src/KOKKOS/kokkos.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index a353c3dd18..dd0aca2a9f 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -208,6 +208,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) MPI_Comm_size(world,&nmpi); if (nmpi > 0) { +#if defined(MPI_VERSION) && (MPI_VERSION > 2) // Check for IBM Spectrum MPI int len; @@ -226,6 +227,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (me == 0) error->warning(FLERR,"The Spectrum MPI '-gpu' flag is not set. Disabling CUDA-aware MPI"); } +#endif if (cuda_aware_flag == 1 && have_cuda_aware == 0) { if (me == 0) From 86e3740fb337bafb1a8c5ea77909361ef2da2235 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 07:03:51 -0400 Subject: [PATCH 074/138] use more common syntax for CPP's "defined" keyword --- src/KOKKOS/kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index dd0aca2a9f..6fd8f46e43 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -236,7 +236,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) cuda_aware_flag = 0; } else if (have_cuda_aware == -1) { // maybe we are dealing with MPICH, MVAPICH2 or some derivative? // MVAPICH2 -#if (defined MPICH) && (defined MVAPICH2_VERSION) +#if defined(MPICH) && defined(MVAPICH2_VERSION) char* str; cuda_aware_flag = 0; if (str = getenv("MV2_ENABLE_CUDA") @@ -247,7 +247,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (me == 0) error->warning(FLERR,"MVAPICH2 'MV2_ENABLE_CUDA' environment variable is not set. Disabling CUDA-aware MPI"); // pure MPICH or some unsupported MPICH derivative -#elif (defined MPICH) && !(defined MVAPICH2_VERSION) +#elif defined(MPICH) && !defined(MVAPICH2_VERSION) if (me == 0) error->warning(FLERR,"Detected MPICH. Disabling CUDA-aware MPI"); cuda_aware_flag = 0; From 2a74832a1e662f8090562598b350b5b4fae80f0a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 07:04:24 -0400 Subject: [PATCH 075/138] protect MPI library version detection from incompatible MPI libraries --- src/info.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index 0d54c6d001..21297c52c6 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -354,10 +354,15 @@ void Info::command(int narg, char **arg) if (flags & COMM) { int major,minor,len; +#if (defined(MPI_VERSION) && (MPI_VERSION > 2)) || defined(MPI_STUBS) char version[MPI_MAX_LIBRARY_VERSION_STRING]; + MPI_Get_library_version(version,&len); +#else + char version[] = "Undetected MPI implementation"; + len = strlen(version); +#endif MPI_Get_version(&major,&minor); - MPI_Get_library_version(version,&len); if (len > 80) { char *ptr = strchr(version+80,'\n'); if (ptr) *ptr = '\0'; From e3c91626c841226e97f7f8784346a3bca315ec34 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 07:07:21 -0400 Subject: [PATCH 076/138] need to include update.h when exceptions are enabled --- src/error.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/error.cpp b/src/error.cpp index 656c957ee2..e5e9179fda 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -19,6 +19,10 @@ #include "output.h" #include "input.h" +#if defined(LAMMPS_EXCEPTIONS) +#include "update.h" +#endif + using namespace LAMMPS_NS; // helper function to truncate a string to a segment starting with "src/"; From a6bd86eb77da12f691165e7c8c4a9b4af81696e4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 08:14:03 -0400 Subject: [PATCH 077/138] make USER-OMP code compatible with pre-c++ 11 compilers again --- src/USER-OMP/thr_data.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h index edff17cad3..68673e7503 100644 --- a/src/USER-OMP/thr_data.h +++ b/src/USER-OMP/thr_data.h @@ -31,7 +31,7 @@ class ThrData { public: ThrData(int tid, class Timer *t); - ~ThrData() { delete _timer; _timer = nullptr; }; + ~ThrData() { delete _timer; _timer = NULL; }; void check_tid(int); // thread id consistency check int get_tid() const { return _tid; }; // our thread id. @@ -136,7 +136,7 @@ class ThrData { // disabled default methods private: - ThrData() : _tid(-1), _timer(nullptr) {}; + ThrData() : _tid(-1), _timer(NULL) {}; }; //////////////////////////////////////////////////////////////////////// From c967c0956170b0b9e7fd8f1124f0a71b09d7f5fc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 08:14:27 -0400 Subject: [PATCH 078/138] correct compilation error with exceptions enabled in main.cpp --- src/main.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/main.cpp b/src/main.cpp index b7f6adbdda..85e25aa2e4 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -23,6 +23,10 @@ #include #endif +#if defined(LAMMPS_EXCEPTIONS) +#include "exceptions.h" +#endif + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- From e57c3c04d0261d61fdd12267b81d55d76289ba9d Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Thu, 1 Aug 2019 05:32:18 -0700 Subject: [PATCH 079/138] Bug fixes for use of uninitialized variable and strict-aliasing in USER-INTEL. --- src/USER-INTEL/fix_intel.cpp | 6 +++--- src/USER-INTEL/intel_intrinsics_airebo.h | 4 +++- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp index bdc47827ab..83a22f0562 100644 --- a/src/USER-INTEL/fix_intel.cpp +++ b/src/USER-INTEL/fix_intel.cpp @@ -352,15 +352,15 @@ void FixIntel::init() if (_offload_balance != 0.0) off_mode = 1; if (_precision_mode == PREC_MODE_SINGLE) { _single_buffers->zero_ev(); - _single_buffers->grow_ncache(off_mode,_nthreads); + _single_buffers->grow_ncache(off_mode, comm->nthreads); _single_buffers->free_list_ptrs(); } else if (_precision_mode == PREC_MODE_MIXED) { _mixed_buffers->zero_ev(); - _mixed_buffers->grow_ncache(off_mode,_nthreads); + _mixed_buffers->grow_ncache(off_mode, comm->nthreads); _mixed_buffers->free_list_ptrs(); } else { _double_buffers->zero_ev(); - _double_buffers->grow_ncache(off_mode,_nthreads); + _double_buffers->grow_ncache(off_mode, comm->nthreads); _double_buffers->free_list_ptrs(); } diff --git a/src/USER-INTEL/intel_intrinsics_airebo.h b/src/USER-INTEL/intel_intrinsics_airebo.h index 2b55b41ad1..cadf80bbe8 100644 --- a/src/USER-INTEL/intel_intrinsics_airebo.h +++ b/src/USER-INTEL/intel_intrinsics_airebo.h @@ -2223,7 +2223,9 @@ public: } VEC_INLINE static ivec unpackloepi32(const fvec &a) { - return reinterpret_cast(&a.val_)[0]; + union { int i; flt_t f; } atype; + atype.f = a.val_; + return ivec(atype.i); } VEC_INLINE static fvec mask_sincos( From 8f5cd8661f1fa5007faa72a3d3dae036b80b5524 Mon Sep 17 00:00:00 2001 From: oywg11 Date: Thu, 1 Aug 2019 16:38:19 +0300 Subject: [PATCH 080/138] Fix communication bug of ILP --- doc/src/Eqs/pair_kolmogorov_crespi_full.jpg | Bin 181806 -> 50604 bytes doc/src/Eqs/pair_kolmogorov_crespi_full.tex | 2 +- doc/src/pair_coul_shield.txt | 2 +- doc/src/pair_ilp_graphene_hbn.txt | 28 +- doc/src/pair_kolmogorov_crespi_full.txt | 24 +- .../bilayer-graphene/BNCH.ILP | 1 + .../Bi_gr_AB_stack_2L_noH.data | 1372 ++++++++++++++++ .../ilp_graphene_hbn/bilayer-graphene/CH.rebo | 1 + .../bilayer-graphene/in.bilayer-graphene | 49 +- .../log.5Jun19.bilayer-graphene.icc.1 | 128 ++ .../log.5Jun19.bilayer-graphene.icc.4 | 128 ++ .../ilp_graphene_hbn/bilayer-hBN/BNC.tersoff | 1 + .../ilp_graphene_hbn/bilayer-hBN/BNCH.ILP | 1 + .../hBN_AA_prime_stack_2L_noH.data | 1372 ++++++++++++++++ .../bilayer-hBN/in.bilayer-hBN | 57 + .../bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 | 144 ++ .../bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 | 144 ++ .../misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP | 1 + .../USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo | 1 + .../misc/ilp_graphene_hbn/gr-hBN/in.grhBN | 60 +- .../gr-hBN/log.5Jun19.grhBN.icc.1 | 155 ++ .../gr-hBN/log.5Jun19.grhBN.icc.4 | 155 ++ src/USER-MISC/pair_ilp_graphene_hbn.cpp | 1427 ++++++++-------- src/USER-MISC/pair_ilp_graphene_hbn.h | 8 +- src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 1441 +++++++++-------- src/USER-MISC/pair_kolmogorov_crespi_full.h | 8 +- 26 files changed, 5194 insertions(+), 1516 deletions(-) create mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data create mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 create mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff create mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 create mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 create mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP create mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo create mode 100644 examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1 create mode 100644 examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4 diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg index 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r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt] \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\[15pt] - f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n} + f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n} \end{eqnarray*} \endgroup \end{document} diff --git a/doc/src/pair_coul_shield.txt b/doc/src/pair_coul_shield.txt index df04e76de9..8152a1a12e 100644 --- a/doc/src/pair_coul_shield.txt +++ b/doc/src/pair_coul_shield.txt @@ -13,7 +13,7 @@ pair_style coul/shield command :h3 pair_style coul/shield cutoff tap_flag :pre cutoff = global cutoff (distance units) -tap_flag = 0/1 to turn off/on the taper function +tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt index 4dd244c17f..0e8ac5e9c5 100644 --- a/doc/src/pair_ilp_graphene_hbn.txt +++ b/doc/src/pair_ilp_graphene_hbn.txt @@ -13,17 +13,17 @@ pair_style ilp/graphene/hbn command :h3 pair_style \[hybrid/overlay ...\] ilp/graphene/hbn cutoff tap_flag :pre cutoff = global cutoff (distance units) -tap_flag = 0/1 to turn off/on the taper function +tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] -pair_style hybrid/overlay ilp/graphene/hbn 16.0 1 -pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre +pair_style hybrid/overlay ilp/graphene/hbn 16.0 1 +pair_coeff * * ilp/graphene/hbn ../potentials/BNCH.ILP B N C :pre pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -pair_coeff * * rebo CH.rebo NULL NULL C -pair_coeff * * tersoff BNC.tersoff B N NULL -pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C +pair_coeff * * rebo ../potentials/CH.rebo NULL NULL C +pair_coeff * * tersoff ../potentials/BNC.tersoff B N NULL +pair_coeff * * ilp/graphene/hbn ../potentials/BNCH.ILP B N C pair_coeff 1 1 coul/shield 0.70 pair_coeff 1 2 coul/shield 0.695 pair_coeff 2 2 coul/shield 0.69 :pre @@ -85,6 +85,22 @@ be found in "(Ouyang)"_#Ouyang. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. +This pair style tallies a breakdown of the total interlayer potential +energy into sub-categories, which can be accessed via the "compute +pair"_compute_pair.html command as a vector of values of length 2. +The 2 values correspond to the following sub-categories: + +{E_vdW} = vdW (attractive) energy +{E_Rep} = Repulsive energy :ol + +To print these quantities to the log file (with descriptive column +headings) the following commands could be included in an input script: + +compute 0 all pair ilp/graphene/hbn +variable Evdw equal c_0\[1\] +variable Erep equal c_0\[2\] +thermo_style custom step temp epair v_Erep v_Evdw :pre + :line [Mixing, shift, table, tail correction, restart, rRESPA info]: diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt index 9ad5bfea84..bfadc33e30 100644 --- a/doc/src/pair_kolmogorov_crespi_full.txt +++ b/doc/src/pair_kolmogorov_crespi_full.txt @@ -13,17 +13,17 @@ pair_style kolmogorov/crespi/full command :h3 pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag :pre cutoff = global cutoff (distance units) -tap_flag = 0/1 to turn off/on the taper function +tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] pair_style hybrid/overlay kolmogorov/crespi/full 20.0 0 pair_coeff * * none -pair_coeff * * kolmogorov/crespi/full CH.KC C C :pre +pair_coeff * * kolmogorov/crespi/full ../potentials/CH.KC C C :pre pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 -pair_coeff * * rebo CH.rebo C H -pair_coeff * * kolmogorov/crespi/full CH_taper.KC C H :pre +pair_coeff * * rebo ../potentials/CH.rebo C H +pair_coeff * * kolmogorov/crespi/full ../potentials/CH_taper.KC C H :pre [Description:] @@ -74,6 +74,22 @@ comparison of these parameters can be found in "(Ouyang)"_#Ouyang1. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. +This pair style tallies a breakdown of the total interlayer potential +energy into sub-categories, which can be accessed via the "compute +pair"_compute_pair.html command as a vector of values of length 2. +The 2 values correspond to the following sub-categories: + +{E_vdW} = vdW (attractive) energy +{E_Rep} = Repulsive energy :ol + +To print these quantities to the log file (with descriptive column +headings) the following commands could be included in an input script: + +compute 0 all pair kolmogorov/crespi/full +variable Evdw equal c_0\[1\] +variable Erep equal c_0\[2\] +thermo_style custom step temp epair v_Erep v_Evdw :pre + :line [Mixing, shift, table, tail correction, restart, rRESPA info]: diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP new file mode 120000 index 0000000000..b970e23f95 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP @@ -0,0 +1 @@ +../../../../../potentials/BNCH.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data new file mode 100644 index 0000000000..756123a6f1 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer graphene + + 1360 atoms + + 2 atom types + + 0.000000000000000 42.599999999999994 xlo xhi + 0.000000000000000 41.811706494712695 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.000000000000000 0.000000000000000 1.229756073373903 0.000000000000000 + 2 1 1 0.000000000000000 0.710000000000000 0.000000000000000 0.000000000000000 + 3 1 1 0.000000000000000 2.130000000000000 0.000000000000000 0.000000000000000 + 4 1 1 0.000000000000000 2.840000000000000 1.229756073373903 0.000000000000000 + 5 1 1 0.000000000000000 4.260000000000000 1.229756073373903 0.000000000000000 + 6 1 1 0.000000000000000 4.970000000000000 0.000000000000000 0.000000000000000 + 7 1 1 0.000000000000000 6.390000000000000 0.000000000000000 0.000000000000000 + 8 1 1 0.000000000000000 7.100000000000000 1.229756073373903 0.000000000000000 + 9 1 1 0.000000000000000 8.520000000000000 1.229756073373903 0.000000000000000 + 10 1 1 0.000000000000000 9.230000000000000 0.000000000000000 0.000000000000000 + 11 1 1 0.000000000000000 10.649999999999999 0.000000000000000 0.000000000000000 + 12 1 1 0.000000000000000 11.359999999999999 1.229756073373903 0.000000000000000 + 13 1 1 0.000000000000000 12.779999999999999 1.229756073373903 0.000000000000000 + 14 1 1 0.000000000000000 13.489999999999998 0.000000000000000 0.000000000000000 + 15 1 1 0.000000000000000 14.910000000000000 0.000000000000000 0.000000000000000 + 16 1 1 0.000000000000000 15.619999999999999 1.229756073373903 0.000000000000000 + 17 1 1 0.000000000000000 17.039999999999999 1.229756073373903 0.000000000000000 + 18 1 1 0.000000000000000 17.750000000000000 0.000000000000000 0.000000000000000 + 19 1 1 0.000000000000000 19.169999999999998 0.000000000000000 0.000000000000000 + 20 1 1 0.000000000000000 19.879999999999999 1.229756073373903 0.000000000000000 + 21 1 1 0.000000000000000 21.299999999999997 1.229756073373903 0.000000000000000 + 22 1 1 0.000000000000000 22.009999999999998 0.000000000000000 0.000000000000000 + 23 1 1 0.000000000000000 23.429999999999996 0.000000000000000 0.000000000000000 + 24 1 1 0.000000000000000 24.139999999999997 1.229756073373903 0.000000000000000 + 25 1 1 0.000000000000000 25.559999999999999 1.229756073373903 0.000000000000000 + 26 1 1 0.000000000000000 26.270000000000000 0.000000000000000 0.000000000000000 + 27 1 1 0.000000000000000 27.689999999999998 0.000000000000000 0.000000000000000 + 28 1 1 0.000000000000000 28.399999999999999 1.229756073373903 0.000000000000000 + 29 1 1 0.000000000000000 29.820000000000000 1.229756073373903 0.000000000000000 + 30 1 1 0.000000000000000 30.530000000000001 0.000000000000000 0.000000000000000 + 31 1 1 0.000000000000000 31.949999999999999 0.000000000000000 0.000000000000000 + 32 1 1 0.000000000000000 32.659999999999997 1.229756073373903 0.000000000000000 + 33 1 1 0.000000000000000 34.079999999999998 1.229756073373903 0.000000000000000 + 34 1 1 0.000000000000000 34.789999999999999 0.000000000000000 0.000000000000000 + 35 1 1 0.000000000000000 36.210000000000001 0.000000000000000 0.000000000000000 + 36 1 1 0.000000000000000 36.920000000000002 1.229756073373903 0.000000000000000 + 37 1 1 0.000000000000000 38.339999999999996 1.229756073373903 0.000000000000000 + 38 1 1 0.000000000000000 39.049999999999997 0.000000000000000 0.000000000000000 + 39 1 1 0.000000000000000 40.469999999999999 0.000000000000000 0.000000000000000 + 40 1 1 0.000000000000000 41.179999999999993 1.229756073373903 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3.3000000000000000 + 1349 2 2 0.000000000000000 31.240000000000002 40.581950421338796 3.3000000000000000 + 1350 2 2 0.000000000000000 31.950000000000003 39.352194347964890 3.3000000000000000 + 1351 2 2 0.000000000000000 33.369999999999997 39.352194347964890 3.3000000000000000 + 1352 2 2 0.000000000000000 34.079999999999998 40.581950421338796 3.3000000000000000 + 1353 2 2 0.000000000000000 35.500000000000000 40.581950421338796 3.3000000000000000 + 1354 2 2 0.000000000000000 36.210000000000001 39.352194347964890 3.3000000000000000 + 1355 2 2 0.000000000000000 37.630000000000003 39.352194347964890 3.3000000000000000 + 1356 2 2 0.000000000000000 38.340000000000003 40.581950421338796 3.3000000000000000 + 1357 2 2 0.000000000000000 39.759999999999998 40.581950421338796 3.3000000000000000 + 1358 2 2 0.000000000000000 40.469999999999999 39.352194347964890 3.3000000000000000 + 1359 2 2 0.000000000000000 41.890000000000001 39.352194347964890 3.3000000000000000 + 1360 2 2 0.000000000000000 42.599999999999994 40.581950421338796 3.3000000000000000 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo new file mode 120000 index 0000000000..b98001a7fd --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo @@ -0,0 +1 @@ +../../../../../potentials/CH.rebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene index 8674917af2..949de4b74c 100644 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene @@ -5,21 +5,22 @@ atom_style full processors * * 1 # domain decomposition over x and y # System and atom definition -# we use 2 atom types so that inter- and intra-layer +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer # interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data + +read_data Bi_gr_AB_stack_2L_noH.data mass 1 12.0107 # carbon mass (g/mole) | membrane mass 2 12.0107 # carbon mass (g/mole) | adsorbate # Separate atom groups -group membrane type 1 -group adsorbate type 2 +group layer1 molecule 1 +group layer2 molecule 2 ######################## Potential defition ######################## pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 #################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range +pair_coeff * * rebo CH.rebo C C # chemical +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range #################################################################### # Neighbor update settings neighbor 2.0 bin @@ -27,35 +28,25 @@ neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - #### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve +timestep 0.001 +velocity all create 300.0 12345 -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 -variable ILP equal c_1 +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy ############################ # Output thermo 100 -thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f +thermo_style custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify line one format float %.16f thermo_modify flush yes norm no lost warn -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - ###### Run molecular dynamics ###### -run 1000 +fix thermostat all nve +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 new file mode 100644 index 0000000000..bb36f22d81 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 @@ -0,0 +1,128 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 molecule ids so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.00018123 secs + read_data CPU = 0.00179349 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 20.52 | 20.52 | 20.52 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.2853168513975106 -10089.9846779678973689 52.6993611164999436 -10057.1894932863488066 -32.7951846815484842 43.6401037466550932 -76.4352884281863538 299.9999999999996589 + 100 5.4714687280356884 -10037.0338552868142870 -10064.7651651140276954 27.7313098272134866 -10032.1809546658514591 -32.5842104481769326 34.7308676709731401 -67.3150781191208409 157.8651576016785896 + 200 10.9391297820257023 -10036.9626863095945737 -10061.1437965401473775 24.1811102305520329 -10028.8556641958457476 -32.2881323443021699 28.1799358234288526 -60.4680681676962450 137.6550477173489071 + 300 16.5882020250428468 -10037.0034097789539373 -10063.5001355365984637 26.4967257576440751 -10030.8230306457862753 -32.6771048908121244 34.9238490632189666 -67.6009539540019659 150.8370795942042264 + 400 22.1194989730138332 -10037.0320901258455706 -10064.3886163746337843 27.3565262487876240 -10031.8532011416427849 -32.5354152329904451 44.2423469839209460 -76.7777622168925546 155.7316388806602561 + 500 27.6722563949879259 -10037.0233394483148004 -10064.1136184894730832 27.0902790411580163 -10031.4312007416901906 -32.6824177477829565 37.2292320482101289 -69.9116497959676906 154.2159817531989177 + 600 33.2032995349727571 -10037.0033561502987141 -10063.6570740290953836 26.6537178787960869 -10031.3274097829344100 -32.3296642461602843 28.5090732059975061 -60.8387374521216842 151.7307837178934449 + 700 38.6685221369843930 -10037.0041655805853225 -10063.3498627390818001 26.3456971584966979 -10030.8006321783104795 -32.5492305607709014 32.5646861904578486 -65.1139167511948074 149.9773238251721921 + 800 44.2185375869739801 -10037.0245724491269357 -10064.2193369538654224 27.1947645047377584 -10031.7656842933574808 -32.4536526605085243 43.3815569718683705 -75.8352096323569498 154.8107828743098082 + 900 49.6989215560024604 -10037.0283918584391358 -10064.6675188165245345 27.6391269580851500 -10032.1673975747289660 -32.5001212417962648 39.9934500237055133 -72.4935712654787778 157.3403910741040761 + 1000 55.1455117090372369 -10037.0033475406326033 -10063.6621727186211501 26.6588251779885006 -10031.3371200905367004 -32.3250526280852100 29.5735783776502288 -61.8986310057011480 151.7598578798047697 +Loop time of 55.1456 on 1 procs for 1000 steps with 1360 atoms + +Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 55.092 | 55.092 | 55.092 | 0.0 | 99.90 +Bond | 0.00050265 | 0.00050265 | 0.00050265 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 0.06 +Output | 0.00060948 | 0.00060948 | 0.00060948 | 0.0 | 0.00 +Modify | 0.0093351 | 0.0093351 | 0.0093351 | 0.0 | 0.02 +Other | | 0.01008 | | | 0.02 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.037e+06 ave 1.037e+06 max 1.037e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:55 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 new file mode 100644 index 0000000000..95c495b677 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 @@ -0,0 +1,128 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 molecule ids so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000147377 secs + read_data CPU = 0.0025185 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.2853168516194273 -10089.9846779681192857 52.6993611164999933 -10057.1894932866325689 -32.7951846814872354 43.6401037466782640 -76.4352884281594527 299.9999999999999432 + 100 1.5180878639221191 -10037.0338552867851831 -10064.7651651139967726 27.7313098272123320 -10032.1809546658569161 -32.5842104481406381 34.7308676709827395 -67.3150781191209546 157.8651576016720242 + 200 3.0293023219564930 -10036.9626863095381850 -10061.1437965400909889 24.1811102305529495 -10028.8556641958311957 -32.2881323442601911 28.1799358234373614 -60.4680681676959750 137.6550477173541367 + 300 4.5289151089964435 -10037.0034097789121006 -10063.5001355365566269 26.4967257576439188 -10030.8230306457808183 -32.6771048907772084 34.9238490632284311 -67.6009539540031454 150.8370795942033453 + 400 6.0309539699228480 -10037.0320901258182857 -10064.3886163746046805 27.3565262487870413 -10031.8532011416427849 -32.5354152329611424 44.2423469839354624 -76.7777622168941747 155.7316388806569307 + 500 7.5873900629812852 -10037.0233394482729636 -10064.1136184894312464 27.0902790411581904 -10031.4312007416810957 -32.6824177477510176 37.2292320482201404 -69.9116497959683159 154.2159817531999124 + 600 9.1088078819448128 -10037.0033561502586963 -10063.6570740290553658 26.6537178787959803 -10031.3274097829398670 -32.3296642461160033 28.5090732060055281 -60.8387374521202773 151.7307837178928480 + 700 10.6168858460150659 -10037.0041655805125629 -10063.3498627390090405 26.3456971584962574 -10030.8006321782777377 -32.5492305607314165 32.5646861904650535 -65.1139167511946653 149.9773238251696910 + 800 12.1294107990106568 -10037.0245724491123838 -10064.2193369538508705 27.1947645047383304 -10031.7656842933720327 -32.4536526604775162 43.3815569718824179 -75.8352096323571629 154.8107828743130767 + 900 13.6509861790109426 -10037.0283918584264029 -10064.6675188165099826 27.6391269580827625 -10032.1673975747471559 -32.5001212417642336 39.9934500237184380 -72.4935712654798436 157.3403910740904905 + 1000 15.1634582940023392 -10037.0033475405834906 -10063.6621727185720374 26.6588251779879926 -10031.3371200905276055 -32.3250526280445740 29.5735783776581442 -61.8986310057012972 151.7598578798018707 +Loop time of 15.1635 on 4 procs for 1000 steps with 1360 atoms + +Performance: 5.698 ns/day, 4.212 hours/ns, 65.948 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.997 | 14.363 | 14.741 | 9.0 | 94.72 +Bond | 0.00036359 | 0.00040186 | 0.00044586 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.40664 | 0.78485 | 1.1509 | 38.6 | 5.18 +Output | 0.00027687 | 0.00036825 | 0.00063194 | 0.0 | 0.00 +Modify | 0.0043962 | 0.0045847 | 0.0047857 | 0.2 | 0.03 +Other | | 0.01055 | | | 0.07 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4628 ave 4628 max 4628 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259250 ave 259250 max 259250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff new file mode 120000 index 0000000000..0c35f80da1 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff @@ -0,0 +1 @@ +../../../../../potentials/BNC.tersoff \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP new file mode 120000 index 0000000000..b970e23f95 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP @@ -0,0 +1 @@ +../../../../../potentials/BNCH.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data new file mode 100644 index 0000000000..b965f74d30 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer hBN + + 1360 atoms + + 4 atom types + + 0.000000000000000 43.379999999999995 xlo xhi + 0.000000000000000 42.577272951658138 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.42000 0.000000000000000 1.252272733872298 0.000000000000000 + 2 1 2 -0.42000 0.723000000000000 0.000000000000000 0.000000000000000 + 3 1 1 0.42000 2.169000000000000 0.000000000000000 0.000000000000000 + 4 1 2 -0.42000 2.892000000000000 1.252272733872298 0.000000000000000 + 5 1 1 0.42000 4.338000000000000 1.252272733872298 0.000000000000000 + 6 1 2 -0.42000 5.061000000000000 0.000000000000000 0.000000000000000 + 7 1 1 0.42000 6.507000000000000 0.000000000000000 0.000000000000000 + 8 1 2 -0.42000 7.230000000000000 1.252272733872298 0.000000000000000 + 9 1 1 0.42000 8.676000000000000 1.252272733872298 0.000000000000000 + 10 1 2 -0.42000 9.399000000000001 0.000000000000000 0.000000000000000 + 11 1 1 0.42000 10.845000000000001 0.000000000000000 0.000000000000000 + 12 1 2 -0.42000 11.568000000000000 1.252272733872298 0.000000000000000 + 13 1 1 0.42000 13.013999999999999 1.252272733872298 0.000000000000000 + 14 1 2 -0.42000 13.737000000000000 0.000000000000000 0.000000000000000 + 15 1 1 0.42000 15.183000000000000 0.000000000000000 0.000000000000000 + 16 1 2 -0.42000 15.905999999999999 1.252272733872298 0.000000000000000 + 17 1 1 0.42000 17.352000000000000 1.252272733872298 0.000000000000000 + 18 1 2 -0.42000 18.074999999999999 0.000000000000000 0.000000000000000 + 19 1 1 0.42000 19.521000000000001 0.000000000000000 0.000000000000000 + 20 1 2 -0.42000 20.244000000000000 1.252272733872298 0.000000000000000 + 21 1 1 0.42000 21.690000000000001 1.252272733872298 0.000000000000000 + 22 1 2 -0.42000 22.413000000000000 0.000000000000000 0.000000000000000 + 23 1 1 0.42000 23.859000000000002 0.000000000000000 0.000000000000000 + 24 1 2 -0.42000 24.582000000000001 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a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN new file mode 100644 index 0000000000..0e02104d59 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN @@ -0,0 +1,57 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AA_prime_stack_2L_noH.data +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +group layer2 molecule 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff B N B N # chemical +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 # Tersoff energy +variable Ecoul equal c_1 # Coulomb energy +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy + +############# Output ############### +thermo 100 +thermo_style custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost error + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 new file mode 100644 index 0000000000..abebb8df27 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 @@ -0,0 +1,144 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AA_prime_stack_2L_noH.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000162885 secs + read_data CPU = 0.00152144 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff B N B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 # Tersoff energy +variable Ecoul equal c_1 # Coulomb energy +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy + +############# Output ############### +thermo 100 +thermo_style custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost error + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (4) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 39.16 | 39.16 | 39.16 Mbytes +Step CPU TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 0.0000000000 -10193.1380848266 -10245.8374459431 52.6993611165 -77.5570687695 -10208.7302118650 -36.7764829084 40.7805858612 -77.5570687695 -0.3307511697 300.0000000000 + 100 6.7965245070 -10192.8138221665 -10215.1933919318 22.3795697653 -80.9976194405 -10177.8775571602 -36.9677356248 44.0298838157 -80.9976194405 -0.3480991468 127.3994748197 + 200 13.6121753111 -10192.9217984546 -10221.8066529747 28.8848545200 -86.3703194681 -10184.2512197444 -37.1689855905 49.2013338776 -86.3703194681 -0.3864476398 164.4319052911 + 300 20.4697002331 -10192.8780091121 -10219.0294731325 26.1514640204 -83.0639240055 -10182.3487520151 -36.3041195435 46.7598044620 -83.0639240055 -0.3766015739 148.8716189324 + 400 27.2477328760 -10192.8915023008 -10218.8337311224 25.9422288216 -78.3942416895 -10181.3978178066 -37.1109676261 41.2832740634 -78.3942416895 -0.3249456897 147.6805122794 + 500 34.0398510781 -10192.9091924320 -10221.3314056924 28.4222132604 -81.7685306349 -10184.0302799036 -36.9462261394 44.8223044955 -81.7685306349 -0.3548996493 161.7982419039 + 600 40.8147194131 -10192.8859685989 -10219.3709182378 26.4849496389 -86.2783346104 -10182.6694059460 -36.2951497597 49.9831848507 -86.2783346104 -0.4063625321 150.7700420526 + 700 47.6096971680 -10192.9015812429 -10220.9496893393 28.0481080963 -82.2887300963 -10183.2081700333 -37.3937397296 44.8949903667 -82.2887300963 -0.3477795764 159.6685851711 + 800 54.4165411390 -10192.8798040842 -10218.5099898620 25.6301857778 -78.0110194568 -10181.4267315419 -36.7542088970 41.2568105599 -78.0110194568 -0.3290494232 145.9041546318 + 900 61.2580328170 -10192.8940657565 -10220.5595028458 27.6654370893 -82.4743793723 -10183.8013123118 -36.3811572492 46.0932221231 -82.4743793723 -0.3770332848 157.4901659330 + 1000 68.0452993071 -10192.8973362869 -10219.0104657947 26.1131295079 -87.1256831340 -10181.2524878789 -37.3618984004 49.7637847337 -87.1256831340 -0.3960795154 148.6533932553 +Loop time of 68.0453 on 1 procs for 1000 steps with 1360 atoms + +Performance: 1.270 ns/day, 18.901 hours/ns, 14.696 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 67.995 | 67.995 | 67.995 | 0.0 | 99.93 +Bond | 0.00047219 | 0.00047219 | 0.00047219 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.030427 | 0.030427 | 0.030427 | 0.0 | 0.04 +Output | 0.000568 | 0.000568 | 0.000568 | 0.0 | 0.00 +Modify | 0.0089312 | 0.0089312 | 0.0089312 | 0.0 | 0.01 +Other | | 0.01005 | | | 0.01 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7836 ave 7836 max 7836 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 249560 ave 249560 max 249560 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.00504e+06 ave 1.00504e+06 max 1.00504e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1005040 +Ave neighs/atom = 739 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:08 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 new file mode 100644 index 0000000000..8ad5875282 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 @@ -0,0 +1,144 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AA_prime_stack_2L_noH.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.00013403 secs + read_data CPU = 0.00236647 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff B N B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 # Tersoff energy +variable Ecoul equal c_1 # Coulomb energy +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy + +############# Output ############### +thermo 100 +thermo_style custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify line one format float %.10f +thermo_modify flush yes norm no lost error + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (4) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 20.72 | 20.72 | 20.72 Mbytes +Step CPU TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 0.0000000000 -10193.1380848270 -10245.8374459435 52.6993611165 -77.5570687695 -10208.7302118654 -36.7764829083 40.7805858612 -77.5570687695 -0.3307511697 300.0000000000 + 100 2.1550989150 -10192.8138221665 -10215.1933919317 22.3795697653 -80.9976194405 -10177.8775571601 -36.9677356248 44.0298838158 -80.9976194405 -0.3480991468 127.3994748197 + 200 4.3479236889 -10192.9217984546 -10221.8066529746 28.8848545200 -86.3703194681 -10184.2512197444 -37.1689855904 49.2013338777 -86.3703194681 -0.3864476398 164.4319052911 + 300 6.5410459590 -10192.8780091121 -10219.0294731324 26.1514640204 -83.0639240055 -10182.3487520151 -36.3041195435 46.7598044620 -83.0639240055 -0.3766015739 148.8716189324 + 400 8.7036962360 -10192.8915023008 -10218.8337311224 25.9422288216 -78.3942416895 -10181.3978178066 -37.1109676261 41.2832740634 -78.3942416895 -0.3249456897 147.6805122794 + 500 10.8535934120 -10192.9091924320 -10221.3314056923 28.4222132604 -81.7685306349 -10184.0302799036 -36.9462261394 44.8223044955 -81.7685306349 -0.3548996493 161.7982419039 + 600 12.9922130840 -10192.8859685988 -10219.3709182377 26.4849496389 -86.2783346104 -10182.6694059459 -36.2951497597 49.9831848507 -86.2783346104 -0.4063625321 150.7700420526 + 700 15.1486390879 -10192.9015812430 -10220.9496893393 28.0481080963 -82.2887300963 -10183.2081700333 -37.3937397295 44.8949903668 -82.2887300963 -0.3477795764 159.6685851711 + 800 17.3069961029 -10192.8798040842 -10218.5099898620 25.6301857778 -78.0110194568 -10181.4267315419 -36.7542088969 41.2568105599 -78.0110194568 -0.3290494232 145.9041546318 + 900 19.4832645269 -10192.8940657564 -10220.5595028457 27.6654370893 -82.4743793723 -10183.8013123118 -36.3811572492 46.0932221231 -82.4743793723 -0.3770332848 157.4901659330 + 1000 21.6507079899 -10192.8973362868 -10219.0104657947 26.1131295079 -87.1256831340 -10181.2524878789 -37.3618984003 49.7637847337 -87.1256831340 -0.3960795154 148.6533932553 +Loop time of 21.6507 on 4 procs for 1000 steps with 1360 atoms + +Performance: 3.991 ns/day, 6.014 hours/ns, 46.188 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 20.152 | 20.681 | 21.202 | 8.2 | 95.52 +Bond | 0.00039643 | 0.00043971 | 0.00048381 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.43171 | 0.9526 | 1.482 | 38.2 | 4.40 +Output | 0.00028839 | 0.00037988 | 0.00064771 | 0.0 | 0.00 +Modify | 0.0046368 | 0.0047831 | 0.0050183 | 0.2 | 0.02 +Other | | 0.01106 | | | 0.05 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4536 ave 4536 max 4536 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 62390 ave 62390 max 62390 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 251260 ave 251260 max 251260 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1005040 +Ave neighs/atom = 739 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:21 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP new file mode 120000 index 0000000000..b970e23f95 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP @@ -0,0 +1 @@ +../../../../../potentials/BNCH.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo new file mode 120000 index 0000000000..b98001a7fd --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo @@ -0,0 +1 @@ +../../../../../potentials/CH.rebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN index bad7b17fde..1ae1704dec 100644 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN @@ -5,22 +5,23 @@ atom_style full processors * * 1 # domain decomposition over x and y # System and atom definition -# we use 2 atom types so that inter- and intra-layer +# we use different molecule ids for each layer +# so that inter- and intra-layer # interactions can be specified separately read_data gr_hBN_Cstack_2L_noH.data mass 1 10.8110 # boron mass (g/mole) | membrane mass 2 14.0067 # nitrogen mass (g/mole) | membrane mass 3 12.0107 # carbon mass (g/mole) | adsorbate # Separate atom groups -group membrane type 1 2 -group adsorbate type 3 +group hBN molecule 1 +group gr molecule 2 ######################## Potential defition ######################## pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 #################################################################### -pair_coeff * * rebo CH.airebo NULL NULL C # chemical -pair_coeff * * tersoff BNC.tersoff B N NULL # chemical -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range +pair_coeff * * rebo CH.rebo NULL NULL C # chemical +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C # long range pair_coeff 1 1 coul/shield 0.70 pair_coeff 1 2 coul/shield 0.69498201415576216335 pair_coeff 2 2 coul/shield 0.69 @@ -31,41 +32,26 @@ neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - #### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 -fix thermostat all nve +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve -compute 0 all pair rebo -compute 1 all pair tersoff -compute 2 all pair ilp/graphene/hbn -compute 3 all pair coul/shield -variable REBO equal c_0 -variable Tersoff equal c_1 -variable EILP equal c_2 -variable Ecoul equal c_3 +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy +variable Ecoul equal c_3 -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output +############# Output ############## thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp thermo_modify line one format float %.10f -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - ###### Run molecular dynamics ###### -run 1000 +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1 new file mode 100644 index 0000000000..65e32502f0 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1 @@ -0,0 +1,155 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer +# so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data + orthogonal box = (0 0 0) to (44.583 42.9 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1440 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000152684 secs + read_data CPU = 0.00139584 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group hBN molecule 1 +720 atoms in group hBN +group gr molecule 2 +720 atoms in group gr + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo NULL NULL C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy +variable Ecoul equal c_3 + +############# Output ############## +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify line one format float %.10f + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair tersoff, perpetual, skip from (5) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) pair coul/shield, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton/skip + stencil: none + bin: none + (5) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, half/full from (5) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10707.2836653377 -10763.0852699342 55.8016045965 -75.2477261362 -5401.7347845703 -5322.2780768034 -39.0724085605 36.1753175757 -75.2477261362 0.0000000000 300.0000000000 + 100 -10707.0738132278 -10737.1273434298 30.0535302020 -73.2173218622 -5389.9568321958 -5309.2004092412 -37.9701019928 35.2472198694 -73.2173218622 0.0000000000 161.5734731251 + 200 -10707.0160305531 -10734.9317906949 27.9157601418 -71.6030968581 -5389.1293717071 -5307.7455440517 -38.0568749361 33.5462219220 -71.6030968581 0.0000000000 150.0804162013 + 300 -10707.0133459577 -10734.9870508108 27.9737048532 -75.0821335395 -5388.9196081501 -5308.1164952096 -37.9509474511 37.1311860884 -75.0821335395 0.0000000000 150.3919379493 + 400 -10707.0118845924 -10735.4980560195 28.4861714271 -76.3398711857 -5389.1656629670 -5308.1529507210 -38.1794423315 38.1604288542 -76.3398711857 0.0000000000 153.1470553564 + 500 -10707.0073064907 -10734.6814074933 27.6741010026 -73.3123544614 -5388.7261058688 -5307.7383573628 -38.2169442617 35.0954101998 -73.3123544614 0.0000000000 148.7812108775 + 600 -10707.0179599067 -10735.8330915547 28.8151316481 -71.9277634955 -5389.0797599186 -5308.5959984739 -38.1573331622 33.7704303333 -71.9277634955 0.0000000000 154.9156078382 + 700 -10707.0202991119 -10735.6556762202 28.6353771083 -74.6793707186 -5389.2970704981 -5308.1866033124 -38.1720024097 36.5073683089 -74.6793707186 0.0000000000 153.9492133711 + 800 -10707.0042706783 -10734.3516957279 27.3474250495 -76.3712879764 -5388.5923210533 -5307.7206382682 -38.0387364064 38.3325515700 -76.3712879764 0.0000000000 147.0249390530 + 900 -10707.0144790011 -10735.8318835748 28.8174045738 -73.6993318112 -5388.9674133804 -5308.7963924816 -38.0680777128 35.6312540984 -73.6993318112 0.0000000000 154.9278275177 + 1000 -10706.9953891527 -10733.5615396283 26.5661504756 -71.4398677888 -5388.0186485439 -5307.4414386685 -38.1014524159 33.3384153730 -71.4398677888 0.0000000000 142.8246589021 +Loop time of 55.1175 on 1 procs for 1000 steps with 1440 atoms + +Performance: 1.568 ns/day, 15.310 hours/ns, 18.143 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 55.062 | 55.062 | 55.062 | 0.0 | 99.90 +Bond | 0.00046717 | 0.00046717 | 0.00046717 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.034313 | 0.034313 | 0.034313 | 0.0 | 0.06 +Output | 0.00034028 | 0.00034028 | 0.00034028 | 0.0 | 0.00 +Modify | 0.010012 | 0.010012 | 0.010012 | 0.0 | 0.02 +Other | | 0.01061 | | | 0.02 + +Nlocal: 1440 ave 1440 max 1440 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8180 ave 8180 max 8180 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 140400 ave 140400 max 140400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 280800 ave 280800 max 280800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 280800 +Ave neighs/atom = 195 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:55 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4 new file mode 100644 index 0000000000..9ea23fb6e3 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4 @@ -0,0 +1,155 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer +# so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data + orthogonal box = (0 0 0) to (44.583 42.9 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1440 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000148868 secs + read_data CPU = 0.00332732 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group hBN molecule 1 +720 atoms in group hBN +group gr molecule 2 +720 atoms in group gr + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo NULL NULL C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy +variable Ecoul equal c_3 + +############# Output ############## +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify line one format float %.10f + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair tersoff, perpetual, skip from (5) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) pair coul/shield, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton/skip + stencil: none + bin: none + (5) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, half/full from (5) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10707.2836653376 -10763.0852699341 55.8016045965 -75.2477261361 -5401.7347845703 -5322.2780768034 -39.0724085604 36.1753175757 -75.2477261361 0.0000000000 300.0000000000 + 100 -10707.0738132277 -10737.1273434298 30.0535302020 -73.2173218622 -5389.9568321958 -5309.2004092412 -37.9701019928 35.2472198694 -73.2173218622 0.0000000000 161.5734731251 + 200 -10707.0160305531 -10734.9317906949 27.9157601418 -71.6030968581 -5389.1293717071 -5307.7455440517 -38.0568749361 33.5462219220 -71.6030968581 0.0000000000 150.0804162013 + 300 -10707.0133459576 -10734.9870508108 27.9737048532 -75.0821335395 -5388.9196081501 -5308.1164952096 -37.9509474511 37.1311860885 -75.0821335395 0.0000000000 150.3919379493 + 400 -10707.0118845923 -10735.4980560194 28.4861714271 -76.3398711857 -5389.1656629669 -5308.1529507210 -38.1794423315 38.1604288542 -76.3398711857 0.0000000000 153.1470553564 + 500 -10707.0073064907 -10734.6814074932 27.6741010026 -73.3123544614 -5388.7261058688 -5307.7383573628 -38.2169442616 35.0954101998 -73.3123544614 0.0000000000 148.7812108775 + 600 -10707.0179599066 -10735.8330915547 28.8151316481 -71.9277634955 -5389.0797599186 -5308.5959984739 -38.1573331622 33.7704303333 -71.9277634955 0.0000000000 154.9156078382 + 700 -10707.0202991119 -10735.6556762202 28.6353771083 -74.6793707186 -5389.2970704981 -5308.1866033124 -38.1720024097 36.5073683089 -74.6793707186 0.0000000000 153.9492133711 + 800 -10707.0042706783 -10734.3516957278 27.3474250495 -76.3712879764 -5388.5923210533 -5307.7206382682 -38.0387364063 38.3325515701 -76.3712879764 0.0000000000 147.0249390530 + 900 -10707.0144790010 -10735.8318835748 28.8174045738 -73.6993318112 -5388.9674133804 -5308.7963924816 -38.0680777128 35.6312540984 -73.6993318112 0.0000000000 154.9278275177 + 1000 -10706.9953891527 -10733.5615396283 26.5661504756 -71.4398677888 -5388.0186485439 -5307.4414386685 -38.1014524158 33.3384153730 -71.4398677888 0.0000000000 142.8246589021 +Loop time of 15.7325 on 4 procs for 1000 steps with 1440 atoms + +Performance: 5.492 ns/day, 4.370 hours/ns, 63.563 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.905 | 14.645 | 15.391 | 14.5 | 93.08 +Bond | 0.00029796 | 0.00040495 | 0.00046212 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.3261 | 1.0722 | 1.8116 | 53.4 | 6.82 +Output | 0.00028242 | 0.00030932 | 0.00037515 | 0.0 | 0.00 +Modify | 0.0046079 | 0.0047365 | 0.0048651 | 0.2 | 0.03 +Other | | 0.01031 | | | 0.07 + +Nlocal: 360 ave 380 max 340 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 4716 ave 4736 max 4696 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 35100 ave 37050 max 33150 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 70200 ave 74100 max 66300 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 280800 +Ave neighs/atom = 195 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index b94db6a871..a050f1f613 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -20,11 +20,12 @@ [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)] ------------------------------------------------------------------------- */ -#include "pair_ilp_graphene_hbn.h" #include #include +#include #include #include +#include "pair_ilp_graphene_hbn.h" #include "atom.h" #include "comm.h" #include "force.h" @@ -48,6 +49,9 @@ PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; + nextra = 2; + pvector = new double[nextra]; + // initialize element to parameter maps nelements = 0; elements = NULL; @@ -70,9 +74,7 @@ PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp) // always compute energy offset offset_flag = 1; - - // set comm size needed by this pair style - comm_forward = 39; + // turn on the taper function tap_flag = 1; } @@ -83,6 +85,7 @@ PairILPGrapheneHBN::~PairILPGrapheneHBN() memory->destroy(ILP_numneigh); memory->sfree(ILP_firstneigh); delete [] ipage; + delete [] pvector; memory->destroy(normal); memory->destroy(dnormal); memory->destroy(dnormdri); @@ -103,649 +106,6 @@ PairILPGrapheneHBN::~PairILPGrapheneHBN() if (allocated) delete [] map; } -/* ---------------------------------------------------------------------- */ - -void PairILPGrapheneHBN::compute(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; - tagint itag,jtag; - double prodnorm1,prodnorm2,fkcx,fkcy,fkcz; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2; - double rsq,r,Rcut,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vilp; - double frho1,frho2,TSvdw,TSvdw2inv,Erep,fsum,rdsq1,rdsq2; - int *ilist,*jlist,*numneigh,**firstneigh; - int *ILP_neighs_i,*ILP_neighs_j; - - evdwl = 0.0; - ev_init(eflag,vflag); - - double **x = atom->x; - double **f = atom->f; - int *type = atom->type; - tagint *tag = atom->tag; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - double dprodnorm1[3] = {0.0, 0.0, 0.0}; - double dprodnorm2[3] = {0.0, 0.0, 0.0}; - double fp1[3] = {0.0, 0.0, 0.0}; - double fp2[3] = {0.0, 0.0, 0.0}; - double fprod1[3] = {0.0, 0.0, 0.0}; - double fprod2[3] = {0.0, 0.0, 0.0}; - double fk[3] = {0.0, 0.0, 0.0}; - double fl[3] = {0.0, 0.0, 0.0}; - double delkj[3] = {0.0, 0.0, 0.0}; - double delli[3] = {0.0, 0.0, 0.0}; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - // Build full neighbor list - ILP_neigh(); - // Calculate the normals - calc_normal(); - - // communicate the normal vector and its derivatives - comm->forward_comm_pair(this); - - // loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - itag = tag[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - jtag = tag[j]; - - // two-body interactions from full neighbor list, skip half of them - if (itag > jtag) { - if ((itag+jtag) % 2 == 0) continue; - } else if (itag < jtag) { - if ((itag+jtag) % 2 == 1) continue; - } else { - if (x[j][2] < ztmp) continue; - if (x[j][2] == ztmp && x[j][1] < ytmp) continue; - if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; - } - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - // only include the interation between different layers - if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { - - int iparam_ij = elem2param[map[itype]][map[jtype]]; - Param& p = params[iparam_ij]; - - r = sqrt(rsq); - r2inv = 1.0/rsq; - r6inv = r2inv*r2inv*r2inv; - r8inv = r6inv*r2inv; - // turn on/off taper function - if (tap_flag) { - Rcut = sqrt(cutsq[itype][jtype]); - Tap = calc_Tap(r,Rcut); - dTap = calc_dTap(r,Rcut); - } else {Tap = 1.0; dTap = 0.0;} - - // Calculate the transverse distance - // note that rho_ij does not equal to rho_ji except when normals are all along z - prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz; - prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz; - rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij - rhosq2 = rsq - prodnorm2*prodnorm2; // rho_ji - rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2 - rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2 - - // store exponents - exp0 = exp(-p.lambda*(r-p.z0)); - exp1 = exp(-rdsq1); - exp2 = exp(-rdsq2); - - TSvdw = 1.0 + exp(-p.d*(r/p.seff - 1.0)); - TSvdw2inv = 1.0/pow(TSvdw,2.0); - frho1 = exp1*p.C; - frho2 = exp2*p.C; - Erep = p.epsilon + frho1 + frho2; - Vilp = -p.C6*r6inv/TSvdw + exp0*Erep; - - // derivatives - fpair = -6.0*p.C6*r8inv/TSvdw + p.d/p.seff*p.C6*(TSvdw-1.0)*TSvdw2inv*r8inv*r + p.lambda*exp0/r*Erep; - fpair1 = 2.0*exp0*frho1*p.delta2inv; - fpair2 = 2.0*exp0*frho2*p.delta2inv; - fsum = fpair + fpair1 + fpair2; - // derivatives of the product of rij and ni, the result is a vector - dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz; - dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz; - dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz; - // derivatives of the product of rji and nj, the result is a vector - dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz; - dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz; - dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz; - fp1[0] = prodnorm1*normal[i][0]*fpair1; - fp1[1] = prodnorm1*normal[i][1]*fpair1; - fp1[2] = prodnorm1*normal[i][2]*fpair1; - fp2[0] = prodnorm2*normal[j][0]*fpair2; - fp2[1] = prodnorm2*normal[j][1]*fpair2; - fp2[2] = prodnorm2*normal[j][2]*fpair2; - fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; - fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; - fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; - fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2; - fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2; - fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2; - fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vilp*dTap*delx/r; - fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vilp*dTap*dely/r; - fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vilp*dTap*delz/r; - - f[i][0] += fkcx - fprod1[0]*Tap; - f[i][1] += fkcy - fprod1[1]*Tap; - f[i][2] += fkcz - fprod1[2]*Tap; - f[j][0] -= fkcx + fprod2[0]*Tap; - f[j][1] -= fkcy + fprod2[1]*Tap; - f[j][2] -= fkcz + fprod2[2]*Tap; - - // calculate the forces acted on the neighbors of atom i from atom j - ILP_neighs_i = ILP_firstneigh[i]; - for (kk = 0; kk < ILP_numneigh[i]; kk++) { - k = ILP_neighs_i[kk]; - if (k == i) continue; - // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i - dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz; - dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz; - dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz; - fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap; - fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap; - fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap; - f[k][0] += fk[0]; - f[k][1] += fk[1]; - f[k][2] += fk[2]; - delkj[0] = x[k][0] - x[j][0]; - delkj[1] = x[k][1] - x[j][1]; - delkj[2] = x[k][2] - x[j][2]; - if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]); - } - - // calculate the forces acted on the neighbors of atom j from atom i - ILP_neighs_j = ILP_firstneigh[j]; - for (ll = 0; ll < ILP_numneigh[j]; ll++) { - l = ILP_neighs_j[ll]; - if (l == j) continue; - // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j - dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz; - dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz; - dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz; - fl[0] = (-prodnorm2*dprodnorm2[0]*fpair2)*Tap; - fl[1] = (-prodnorm2*dprodnorm2[1]*fpair2)*Tap; - fl[2] = (-prodnorm2*dprodnorm2[2]*fpair2)*Tap; - f[l][0] += fl[0]; - f[l][1] += fl[1]; - f[l][2] += fl[2]; - delli[0] = x[l][0] - x[i][0]; - delli[1] = x[l][1] - x[i][1]; - delli[2] = x[l][2] - x[i][2]; - if (evflag) ev_tally_xyz(l,i,nlocal,newton_pair,0.0,0.0,fl[0],fl[1],fl[2],delli[0],delli[1],delli[2]); - } - - if (eflag) { - if (tap_flag) evdwl = Tap*Vilp; - else evdwl = Vilp - offset[itype][jtype]; - } - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fkcx,fkcy,fkcz,delx,dely,delz); - } - } - } - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- - Calculate the normals for each atom -------------------------------------------------------------------------- */ -void PairILPGrapheneHBN::calc_normal() -{ - int i,j,ii,jj,inum,jnum; - int cont,id,ip,m; - double nn,xtp,ytp,ztp,delx,dely,delz,nn2; - int *ilist,*jlist; - double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3]; - double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3]; - - double **x = atom->x; - - // grow normal array if necessary - - if (atom->nmax > nmax) { - memory->destroy(normal); - memory->destroy(dnormal); - memory->destroy(dnormdri); - nmax = atom->nmax; - memory->create(normal,nmax,3,"ILPGrapheneHBN:normal"); - memory->create(dnormdri,3,3,nmax,"ILPGrapheneHBN:dnormdri"); - memory->create(dnormal,3,3,3,nmax,"ILPGrapheneHBN:dnormal"); - } - - inum = list->inum; - ilist = list->ilist; - //Calculate normals - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtp = x[i][0]; - ytp = x[i][1]; - ztp = x[i][2]; - - // Initialize the arrays - for (id = 0; id < 3; id++){ - pv12[id] = 0.0; - pv31[id] = 0.0; - pv23[id] = 0.0; - n1[id] = 0.0; - dni[id] = 0.0; - normal[i][id] = 0.0; - for (ip = 0; ip < 3; ip++){ - vet[ip][id] = 0.0; - dnn[ip][id] = 0.0; - dpvdri[ip][id] = 0.0; - dnormdri[ip][id][i] = 0.0; - for (m = 0; m < 3; m++){ - dpv12[ip][id][m] = 0.0; - dpv31[ip][id][m] = 0.0; - dpv23[ip][id][m] = 0.0; - dn1[ip][id][m] = 0.0; - dnormal[ip][id][m][i] = 0.0; - } - } - } - - cont = 0; - jlist = ILP_firstneigh[i]; - jnum = ILP_numneigh[i]; - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - delx = x[j][0] - xtp; - dely = x[j][1] - ytp; - delz = x[j][2] - ztp; - vet[cont][0] = delx; - vet[cont][1] = dely; - vet[cont][2] = delz; - cont++; - } - - if (cont <= 1) { - normal[i][0] = 0.0; - normal[i][1] = 0.0; - normal[i][2] = 1.0; - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormdri[id][ip][i] = 0.0; - for (m = 0; m < 3; m++){ - dnormal[id][ip][m][i] = 0.0; - } - } - } - } - else if (cont == 2) { - pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; - pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; - pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; - // derivatives of pv12[0] to ri - dpvdri[0][0] = 0.0; - dpvdri[0][1] = vet[0][2]-vet[1][2]; - dpvdri[0][2] = vet[1][1]-vet[0][1]; - // derivatives of pv12[1] to ri - dpvdri[1][0] = vet[1][2]-vet[0][2]; - dpvdri[1][1] = 0.0; - dpvdri[1][2] = vet[0][0]-vet[1][0]; - // derivatives of pv12[2] to ri - dpvdri[2][0] = vet[0][1]-vet[1][1]; - dpvdri[2][1] = vet[1][0]-vet[0][0]; - dpvdri[2][2] = 0.0; - - dpv12[0][0][0] = 0.0; - dpv12[0][1][0] = vet[1][2]; - dpv12[0][2][0] = -vet[1][1]; - dpv12[1][0][0] = -vet[1][2]; - dpv12[1][1][0] = 0.0; - dpv12[1][2][0] = vet[1][0]; - dpv12[2][0][0] = vet[1][1]; - dpv12[2][1][0] = -vet[1][0]; - dpv12[2][2][0] = 0.0; - - // derivatives respect to the second neighbor, atom l - dpv12[0][0][1] = 0.0; - dpv12[0][1][1] = -vet[0][2]; - dpv12[0][2][1] = vet[0][1]; - dpv12[1][0][1] = vet[0][2]; - dpv12[1][1][1] = 0.0; - dpv12[1][2][1] = -vet[0][0]; - dpv12[2][0][1] = -vet[0][1]; - dpv12[2][1][1] = vet[0][0]; - dpv12[2][2][1] = 0.0; - - // derivatives respect to the third neighbor, atom n - // derivatives of pv12 to rn is zero - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv12[id][ip][2] = 0.0; - } - } - - n1[0] = pv12[0]; - n1[1] = pv12[1]; - n1[2] = pv12[2]; - // the magnitude of the normal vector - nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; - nn = sqrt(nn2); - if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); - // the unit normal vector - normal[i][0] = n1[0]/nn; - normal[i][1] = n1[1]/nn; - normal[i][2] = n1[2]/nn; - // derivatives of nn, dnn:3x1 vector - dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn; - dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn; - dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn; - // derivatives of unit vector ni respect to ri, the result is 3x3 matrix - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2; - } - } - // derivatives of non-normalized normal vector, dn1:3x3x3 array - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - for (m = 0; m < 3; m++){ - dn1[id][ip][m] = dpv12[id][ip][m]; - } - } - } - // derivatives of nn, dnn:3x3 vector - // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 - // r[id][m]: the id's component of atom m - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; - } - } - // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 - // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; - } - } - } - } -//############################################################################################## - - else if(cont == 3) { - pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; - pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; - pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; - // derivatives respect to the first neighbor, atom k - dpv12[0][0][0] = 0.0; - dpv12[0][1][0] = vet[1][2]; - dpv12[0][2][0] = -vet[1][1]; - dpv12[1][0][0] = -vet[1][2]; - dpv12[1][1][0] = 0.0; - dpv12[1][2][0] = vet[1][0]; - dpv12[2][0][0] = vet[1][1]; - dpv12[2][1][0] = -vet[1][0]; - dpv12[2][2][0] = 0.0; - // derivatives respect to the second neighbor, atom l - dpv12[0][0][1] = 0.0; - dpv12[0][1][1] = -vet[0][2]; - dpv12[0][2][1] = vet[0][1]; - dpv12[1][0][1] = vet[0][2]; - dpv12[1][1][1] = 0.0; - dpv12[1][2][1] = -vet[0][0]; - dpv12[2][0][1] = -vet[0][1]; - dpv12[2][1][1] = vet[0][0]; - dpv12[2][2][1] = 0.0; - - // derivatives respect to the third neighbor, atom n - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv12[id][ip][2] = 0.0; - } - } - - pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2]; - pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0]; - pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1]; - // derivatives respect to the first neighbor, atom k - dpv31[0][0][0] = 0.0; - dpv31[0][1][0] = -vet[2][2]; - dpv31[0][2][0] = vet[2][1]; - dpv31[1][0][0] = vet[2][2]; - dpv31[1][1][0] = 0.0; - dpv31[1][2][0] = -vet[2][0]; - dpv31[2][0][0] = -vet[2][1]; - dpv31[2][1][0] = vet[2][0]; - dpv31[2][2][0] = 0.0; - // derivatives respect to the third neighbor, atom n - dpv31[0][0][2] = 0.0; - dpv31[0][1][2] = vet[0][2]; - dpv31[0][2][2] = -vet[0][1]; - dpv31[1][0][2] = -vet[0][2]; - dpv31[1][1][2] = 0.0; - dpv31[1][2][2] = vet[0][0]; - dpv31[2][0][2] = vet[0][1]; - dpv31[2][1][2] = -vet[0][0]; - dpv31[2][2][2] = 0.0; - // derivatives respect to the second neighbor, atom l - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv31[id][ip][1] = 0.0; - } - } - - pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2]; - pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0]; - pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1]; - // derivatives respect to the second neighbor, atom k - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv23[id][ip][0] = 0.0; - } - } - // derivatives respect to the second neighbor, atom l - dpv23[0][0][1] = 0.0; - dpv23[0][1][1] = vet[2][2]; - dpv23[0][2][1] = -vet[2][1]; - dpv23[1][0][1] = -vet[2][2]; - dpv23[1][1][1] = 0.0; - dpv23[1][2][1] = vet[2][0]; - dpv23[2][0][1] = vet[2][1]; - dpv23[2][1][1] = -vet[2][0]; - dpv23[2][2][1] = 0.0; - // derivatives respect to the third neighbor, atom n - dpv23[0][0][2] = 0.0; - dpv23[0][1][2] = -vet[1][2]; - dpv23[0][2][2] = vet[1][1]; - dpv23[1][0][2] = vet[1][2]; - dpv23[1][1][2] = 0.0; - dpv23[1][2][2] = -vet[1][0]; - dpv23[2][0][2] = -vet[1][1]; - dpv23[2][1][2] = vet[1][0]; - dpv23[2][2][2] = 0.0; - -//############################################################################################ - // average the normal vectors by using the 3 neighboring planes - n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont; - n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont; - n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont; - // the magnitude of the normal vector - nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; - nn = sqrt(nn2); - if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); - // the unit normal vector - normal[i][0] = n1[0]/nn; - normal[i][1] = n1[1]/nn; - normal[i][2] = n1[2]/nn; - - // for the central atoms, dnormdri is always zero - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormdri[id][ip][i] = 0.0; - } - } - - // derivatives of non-normalized normal vector, dn1:3x3x3 array - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - for (m = 0; m < 3; m++){ - dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont; - } - } - } - // derivatives of nn, dnn:3x3 vector - // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 - // r[id][m]: the id's component of atom m - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; - } - } - // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 - // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; - } - } - } - } - else { - error->one(FLERR,"There are too many neighbors for calculating normals"); - } - -//############################################################################################## - } -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairILPGrapheneHBN::init_style() -{ - if (force->newton_pair == 0) - error->all(FLERR,"Pair style ilp/graphene/hbn requires newton pair on"); - if (!atom->molecule_flag) - error->all(FLERR,"Pair style ilp/graphene/hbn requires atom attribute molecule"); - - // need a full neighbor list, including neighbors of ghosts - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->ghost = 1; - - // local ILP neighbor list - // create pages if first time or if neighbor pgsize/oneatom has changed - - int create = 0; - if (ipage == NULL) create = 1; - if (pgsize != neighbor->pgsize) create = 1; - if (oneatom != neighbor->oneatom) create = 1; - - if (create) { - delete [] ipage; - pgsize = neighbor->pgsize; - oneatom = neighbor->oneatom; - - int nmypage= comm->nthreads; - ipage = new MyPage[nmypage]; - for (int i = 0; i < nmypage; i++) - ipage[i].init(oneatom,pgsize,PGDELTA); - } -} - - -/* ---------------------------------------------------------------------- - create ILP neighbor list from main neighbor list to calcualte normals -------------------------------------------------------------------------- */ - -void PairILPGrapheneHBN::ILP_neigh() -{ - int i,j,ii,jj,n,allnum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - int *ilist,*jlist,*numneigh,**firstneigh; - int *neighptr; - - double **x = atom->x; - int *type = atom->type; - - if (atom->nmax > maxlocal) { - maxlocal = atom->nmax; - memory->destroy(ILP_numneigh); - memory->sfree(ILP_firstneigh); - memory->create(ILP_numneigh,maxlocal,"ILPGrapheneHBN:numneigh"); - ILP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),"ILPGrapheneHBN:firstneigh"); - } - - allnum = list->inum + list->gnum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // store all ILP neighs of owned and ghost atoms - // scan full neighbor list of I - - ipage->reset(); - - for (ii = 0; ii < allnum; ii++) { - i = ilist[ii]; - - n = 0; - neighptr = ipage->vget(); - - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = map[type[i]]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = map[type[j]]; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq != 0 && rsq < cutILPsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) { - neighptr[n++] = j; - } - } - - ILP_firstneigh[i] = neighptr; - ILP_numneigh[i] = n; - if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration"); - ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); - } -} - - /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ @@ -1027,6 +387,712 @@ void PairILPGrapheneHBN::read_file(char *filename) delete [] words; } +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairILPGrapheneHBN::init_style() +{ + if (force->newton_pair == 0) + error->all(FLERR,"Pair style ilp/graphene/hbn requires newton pair on"); + if (!atom->molecule_flag) + error->all(FLERR,"Pair style ilp/graphene/hbn requires atom attribute molecule"); + + // need a full neighbor list, including neighbors of ghosts + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->ghost = 1; + + // local ILP neighbor list + // create pages if first time or if neighbor pgsize/oneatom has changed + + int create = 0; + if (ipage == NULL) create = 1; + if (pgsize != neighbor->pgsize) create = 1; + if (oneatom != neighbor->oneatom) create = 1; + + if (create) { + delete [] ipage; + pgsize = neighbor->pgsize; + oneatom = neighbor->oneatom; + + int nmypage= comm->nthreads; + ipage = new MyPage[nmypage]; + for (int i = 0; i < nmypage; i++) + ipage[i].init(oneatom,pgsize,PGDELTA); + } +} + +/* ---------------------------------------------------------------------- */ +void PairILPGrapheneHBN::compute(int eflag, int vflag) +{ + ev_init(eflag,vflag); + pvector[0] = pvector[1] = 0.0; + + // Build full neighbor list + ILP_neigh(); + // Calculate the normals and its derivatives + calc_normal(); + // Calculate the van der Waals force and energy + calc_FvdW(eflag,vflag); + // Calculate the repulsive force and energy + calc_FRep(eflag,vflag); + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + van der Waals forces and energy +------------------------------------------------------------------------- */ + +void PairILPGrapheneHBN::calc_FvdW(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; + tagint itag,jtag; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r,Rcut,r2inv,r6inv,r8inv,Tap,dTap,Vilp,TSvdw,TSvdw2inv,fsum; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + tagint *tag = atom->tag; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + itag = tag[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + jtag = tag[j]; + + // two-body interactions from full neighbor list, skip half of them + if (itag > jtag) { + if ((itag+jtag) % 2 == 0) continue; + } else if (itag < jtag) { + if ((itag+jtag) % 2 == 1) continue; + } else { + if (x[j][2] < ztmp) continue; + if (x[j][2] == ztmp && x[j][1] < ytmp) continue; + if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // only include the interation between different layers + if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { + + int iparam_ij = elem2param[map[itype]][map[jtype]]; + Param& p = params[iparam_ij]; + + r = sqrt(rsq); + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + r8inv = r6inv*r2inv; + // turn on/off taper function + if (tap_flag) { + Rcut = sqrt(cutsq[itype][jtype]); + Tap = calc_Tap(r,Rcut); + dTap = calc_dTap(r,Rcut); + } else {Tap = 1.0; dTap = 0.0;} + + TSvdw = 1.0 + exp(-p.d*(r/p.seff - 1.0)); + TSvdw2inv = pow(TSvdw,-2.0); + Vilp = -p.C6*r6inv/TSvdw; + + // derivatives + fpair = -6.0*p.C6*r8inv/TSvdw + p.C6*p.d/p.seff*(TSvdw-1.0)*TSvdw2inv*r8inv*r; + fsum = fpair*Tap - Vilp*dTap/r; + + f[i][0] += fsum*delx; + f[i][1] += fsum*dely; + f[i][2] += fsum*delz; + f[j][0] -= fsum*delx; + f[j][1] -= fsum*dely; + f[j][2] -= fsum*delz; + + if (eflag) pvector[0] += evdwl = Vilp*Tap; + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fsum,delx,dely,delz); + } + } + } +} + +/* ---------------------------------------------------------------------- + Repulsive forces and energy +------------------------------------------------------------------------- */ + +void PairILPGrapheneHBN::calc_FRep(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,k,kk; + double prodnorm1,fkcx,fkcy,fkcz; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1; + double rsq,r,Rcut,rhosq1,exp0,exp1,r2inv,r6inv,r8inv,Tap,dTap,Vilp; + double frho1,TSvdw,TSvdw2inv,Erep,fsum,rdsq1; + int *ilist,*jlist,*numneigh,**firstneigh; + int *ILP_neighs_i,*ILP_neighs_j; + + evdwl = 0.0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + double dprodnorm1[3] = {0.0, 0.0, 0.0}; + double fp1[3] = {0.0, 0.0, 0.0}; + double fprod1[3] = {0.0, 0.0, 0.0}; + double delkj[3] = {0.0, 0.0, 0.0}; + double fk[3] = {0.0, 0.0, 0.0}; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + //calculate exp(-lambda*(r-z0))*[epsilon/2 + f(rho_ij)] + // loop over neighbors of owned atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (ILP_numneigh[i] == -1) { + continue; + } + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (ILP_numneigh[j] == -1) { + continue; + } + jtype = type[j]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // only include the interation between different layers + if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { + + int iparam_ij = elem2param[map[itype]][map[jtype]]; + Param& p = params[iparam_ij]; + + r = sqrt(rsq); + // turn on/off taper function + if (tap_flag) { + Rcut = sqrt(cutsq[itype][jtype]); + Tap = calc_Tap(r,Rcut); + dTap = calc_dTap(r,Rcut); + } else {Tap = 1.0; dTap = 0.0;} + + // Calculate the transverse distance + prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz; + rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij + rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2 + + // store exponents + exp0 = exp(-p.lambda*(r-p.z0)); + exp1 = exp(-rdsq1); + + frho1 = exp1*p.C; + Erep = 0.5*p.epsilon + frho1; + Vilp = exp0*Erep; + + // derivatives + fpair = p.lambda*exp0/r*Erep; + fpair1 = 2.0*exp0*frho1*p.delta2inv; + fsum = fpair + fpair1; + // derivatives of the product of rij and ni, the result is a vector + dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz; + dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz; + dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz; + fp1[0] = prodnorm1*normal[i][0]*fpair1; + fp1[1] = prodnorm1*normal[i][1]*fpair1; + fp1[2] = prodnorm1*normal[i][2]*fpair1; + fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; + fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; + fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; + + fkcx = (delx*fsum - fp1[0])*Tap - Vilp*dTap*delx/r; + fkcy = (dely*fsum - fp1[1])*Tap - Vilp*dTap*dely/r; + fkcz = (delz*fsum - fp1[2])*Tap - Vilp*dTap*delz/r; + + f[i][0] += fkcx - fprod1[0]*Tap; + f[i][1] += fkcy - fprod1[1]*Tap; + f[i][2] += fkcz - fprod1[2]*Tap; + f[j][0] -= fkcx; + f[j][1] -= fkcy; + f[j][2] -= fkcz; + + // calculate the forces acted on the neighbors of atom i from atom j + ILP_neighs_i = ILP_firstneigh[i]; + for (kk = 0; kk < ILP_numneigh[i]; kk++) { + k = ILP_neighs_i[kk]; + if (k == i) continue; + // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i + dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz; + dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz; + dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz; + fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap; + fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap; + fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap; + f[k][0] += fk[0]; + f[k][1] += fk[1]; + f[k][2] += fk[2]; + delkj[0] = x[k][0] - x[j][0]; + delkj[1] = x[k][1] - x[j][1]; + delkj[2] = x[k][2] - x[j][2]; + if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]); + } + + if (eflag) pvector[1] += evdwl = Tap*Vilp; + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fkcx,fkcy,fkcz,delx,dely,delz); + } + } // loop over jj + } // loop over ii +} + +/* ---------------------------------------------------------------------- + create ILP neighbor list from main neighbor list to calcualte normals +------------------------------------------------------------------------- */ + +void PairILPGrapheneHBN::ILP_neigh() +{ + int i,j,ii,jj,n,allnum,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + int *neighptr; + + double **x = atom->x; + int *type = atom->type; + + if (atom->nmax > maxlocal) { + maxlocal = atom->nmax; + memory->destroy(ILP_numneigh); + memory->sfree(ILP_firstneigh); + memory->create(ILP_numneigh,maxlocal,"ILPGrapheneHBN:numneigh"); + ILP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),"ILPGrapheneHBN:firstneigh"); + } + + inum = list->inum; + allnum = list->inum + list->gnum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // store all ILP neighs of owned and ghost atoms + // scan full neighbor list of I + + ipage->reset(); + + for (ii = 0; ii < allnum; ii++) { + i = ilist[ii]; + + n = 0; + neighptr = ipage->vget(); + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = map[type[i]]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = map[type[j]]; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq != 0 && rsq < cutILPsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) { + neighptr[n++] = j; + } + } // loop over jj + + ILP_firstneigh[i] = neighptr; + if (n == 3) { + ILP_numneigh[i] = n; + } + else if (n < 3) { + if (i < inum) { + ILP_numneigh[i] = n; + } else { + ILP_numneigh[i] = -1; + } + } + else if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration"); + + ipage->vgot(n); + if (ipage->status()) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + } +} + +/* ---------------------------------------------------------------------- + Calculate the normals for each atom +------------------------------------------------------------------------- */ +void PairILPGrapheneHBN::calc_normal() +{ + int i,j,ii,jj,inum,jnum; + int cont,id,ip,m; + double nn,xtp,ytp,ztp,delx,dely,delz,nn2; + int *ilist,*jlist; + double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3]; + double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3]; + + double **x = atom->x; + + // grow normal array if necessary + + if (atom->nmax > nmax) { + memory->destroy(normal); + memory->destroy(dnormal); + memory->destroy(dnormdri); + nmax = atom->nmax; + memory->create(normal,nmax,3,"ILPGrapheneHBN:normal"); + memory->create(dnormdri,3,3,nmax,"ILPGrapheneHBN:dnormdri"); + memory->create(dnormal,3,3,3,nmax,"ILPGrapheneHBN:dnormal"); + } + + inum = list->inum; + ilist = list->ilist; + //Calculate normals + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + // Initialize the arrays + for (id = 0; id < 3; id++){ + pv12[id] = 0.0; + pv31[id] = 0.0; + pv23[id] = 0.0; + n1[id] = 0.0; + dni[id] = 0.0; + normal[i][id] = 0.0; + for (ip = 0; ip < 3; ip++){ + vet[ip][id] = 0.0; + dnn[ip][id] = 0.0; + dpvdri[ip][id] = 0.0; + dnormdri[ip][id][i] = 0.0; + for (m = 0; m < 3; m++){ + dpv12[ip][id][m] = 0.0; + dpv31[ip][id][m] = 0.0; + dpv23[ip][id][m] = 0.0; + dn1[ip][id][m] = 0.0; + dnormal[ip][id][m][i] = 0.0; + } + } + } + + if (ILP_numneigh[i] == -1) { + continue; + } + xtp = x[i][0]; + ytp = x[i][1]; + ztp = x[i][2]; + + cont = 0; + jlist = ILP_firstneigh[i]; + jnum = ILP_numneigh[i]; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = x[j][0] - xtp; + dely = x[j][1] - ytp; + delz = x[j][2] - ztp; + vet[cont][0] = delx; + vet[cont][1] = dely; + vet[cont][2] = delz; + cont++; + } + + if (cont <= 1) { + normal[i][0] = 0.0; + normal[i][1] = 0.0; + normal[i][2] = 1.0; + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[id][ip][i] = 0.0; + for (m = 0; m < 3; m++){ + dnormal[id][ip][m][i] = 0.0; + } + } + } + } + else if (cont == 2) { + pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; + pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; + pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; + // derivatives of pv12[0] to ri + dpvdri[0][0] = 0.0; + dpvdri[0][1] = vet[0][2]-vet[1][2]; + dpvdri[0][2] = vet[1][1]-vet[0][1]; + // derivatives of pv12[1] to ri + dpvdri[1][0] = vet[1][2]-vet[0][2]; + dpvdri[1][1] = 0.0; + dpvdri[1][2] = vet[0][0]-vet[1][0]; + // derivatives of pv12[2] to ri + dpvdri[2][0] = vet[0][1]-vet[1][1]; + dpvdri[2][1] = vet[1][0]-vet[0][0]; + dpvdri[2][2] = 0.0; + + dpv12[0][0][0] = 0.0; + dpv12[0][1][0] = vet[1][2]; + dpv12[0][2][0] = -vet[1][1]; + dpv12[1][0][0] = -vet[1][2]; + dpv12[1][1][0] = 0.0; + dpv12[1][2][0] = vet[1][0]; + dpv12[2][0][0] = vet[1][1]; + dpv12[2][1][0] = -vet[1][0]; + dpv12[2][2][0] = 0.0; + + // derivatives respect to the second neighbor, atom l + dpv12[0][0][1] = 0.0; + dpv12[0][1][1] = -vet[0][2]; + dpv12[0][2][1] = vet[0][1]; + dpv12[1][0][1] = vet[0][2]; + dpv12[1][1][1] = 0.0; + dpv12[1][2][1] = -vet[0][0]; + dpv12[2][0][1] = -vet[0][1]; + dpv12[2][1][1] = vet[0][0]; + dpv12[2][2][1] = 0.0; + + // derivatives respect to the third neighbor, atom n + // derivatives of pv12 to rn is zero + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv12[id][ip][2] = 0.0; + } + } + + n1[0] = pv12[0]; + n1[1] = pv12[1]; + n1[2] = pv12[2]; + // the magnitude of the normal vector + nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; + nn = sqrt(nn2); + if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = n1[0]/nn; + normal[i][1] = n1[1]/nn; + normal[i][2] = n1[2]/nn; + // derivatives of nn, dnn:3x1 vector + dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn; + dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn; + dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn; + // derivatives of unit vector ni respect to ri, the result is 3x3 matrix + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2; + } + } + // derivatives of non-normalized normal vector, dn1:3x3x3 array + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < 3; m++){ + dn1[id][ip][m] = dpv12[id][ip][m]; + } + } + } + // derivatives of nn, dnn:3x3 vector + // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 + // r[id][m]: the id's component of atom m + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; + } + } + // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 + // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; + } + } + } + } +//############################################################################################## + + else if(cont == 3) { + pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; + pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; + pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; + // derivatives respect to the first neighbor, atom k + dpv12[0][0][0] = 0.0; + dpv12[0][1][0] = vet[1][2]; + dpv12[0][2][0] = -vet[1][1]; + dpv12[1][0][0] = -vet[1][2]; + dpv12[1][1][0] = 0.0; + dpv12[1][2][0] = vet[1][0]; + dpv12[2][0][0] = vet[1][1]; + dpv12[2][1][0] = -vet[1][0]; + dpv12[2][2][0] = 0.0; + // derivatives respect to the second neighbor, atom l + dpv12[0][0][1] = 0.0; + dpv12[0][1][1] = -vet[0][2]; + dpv12[0][2][1] = vet[0][1]; + dpv12[1][0][1] = vet[0][2]; + dpv12[1][1][1] = 0.0; + dpv12[1][2][1] = -vet[0][0]; + dpv12[2][0][1] = -vet[0][1]; + dpv12[2][1][1] = vet[0][0]; + dpv12[2][2][1] = 0.0; + + // derivatives respect to the third neighbor, atom n + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv12[id][ip][2] = 0.0; + } + } + + pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2]; + pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0]; + pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1]; + // derivatives respect to the first neighbor, atom k + dpv31[0][0][0] = 0.0; + dpv31[0][1][0] = -vet[2][2]; + dpv31[0][2][0] = vet[2][1]; + dpv31[1][0][0] = vet[2][2]; + dpv31[1][1][0] = 0.0; + dpv31[1][2][0] = -vet[2][0]; + dpv31[2][0][0] = -vet[2][1]; + dpv31[2][1][0] = vet[2][0]; + dpv31[2][2][0] = 0.0; + // derivatives respect to the third neighbor, atom n + dpv31[0][0][2] = 0.0; + dpv31[0][1][2] = vet[0][2]; + dpv31[0][2][2] = -vet[0][1]; + dpv31[1][0][2] = -vet[0][2]; + dpv31[1][1][2] = 0.0; + dpv31[1][2][2] = vet[0][0]; + dpv31[2][0][2] = vet[0][1]; + dpv31[2][1][2] = -vet[0][0]; + dpv31[2][2][2] = 0.0; + // derivatives respect to the second neighbor, atom l + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv31[id][ip][1] = 0.0; + } + } + + pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2]; + pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0]; + pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1]; + // derivatives respect to the second neighbor, atom k + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv23[id][ip][0] = 0.0; + } + } + // derivatives respect to the second neighbor, atom l + dpv23[0][0][1] = 0.0; + dpv23[0][1][1] = vet[2][2]; + dpv23[0][2][1] = -vet[2][1]; + dpv23[1][0][1] = -vet[2][2]; + dpv23[1][1][1] = 0.0; + dpv23[1][2][1] = vet[2][0]; + dpv23[2][0][1] = vet[2][1]; + dpv23[2][1][1] = -vet[2][0]; + dpv23[2][2][1] = 0.0; + // derivatives respect to the third neighbor, atom n + dpv23[0][0][2] = 0.0; + dpv23[0][1][2] = -vet[1][2]; + dpv23[0][2][2] = vet[1][1]; + dpv23[1][0][2] = vet[1][2]; + dpv23[1][1][2] = 0.0; + dpv23[1][2][2] = -vet[1][0]; + dpv23[2][0][2] = -vet[1][1]; + dpv23[2][1][2] = vet[1][0]; + dpv23[2][2][2] = 0.0; + +//############################################################################################ + // average the normal vectors by using the 3 neighboring planes + n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont; + n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont; + n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont; + // the magnitude of the normal vector + nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; + nn = sqrt(nn2); + if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = n1[0]/nn; + normal[i][1] = n1[1]/nn; + normal[i][2] = n1[2]/nn; + + // for the central atoms, dnormdri is always zero + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[id][ip][i] = 0.0; + } + } + + // derivatives of non-normalized normal vector, dn1:3x3x3 array + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < 3; m++){ + dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont; + } + } + } + // derivatives of nn, dnn:3x3 vector + // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 + // r[id][m]: the id's component of atom m + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; + } + } + // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 + // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; + } + } + } + } + else { + error->one(FLERR,"There are too many neighbors for calculating normals"); + } + +//############################################################################################## + } +} + /* ---------------------------------------------------------------------- */ double PairILPGrapheneHBN::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, @@ -1061,70 +1127,3 @@ double PairILPGrapheneHBN::single(int /*i*/, int /*j*/, int itype, int jtype, do philj = Vilp*Tap; return factor_lj*philj; } - - -/* ---------------------------------------------------------------------- */ - -int PairILPGrapheneHBN::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) -{ - int i,j,m,id,ip,l; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = normal[j][0]; - buf[m++] = normal[j][1]; - buf[m++] = normal[j][2]; - buf[m++] = dnormdri[0][0][j]; - buf[m++] = dnormdri[0][1][j]; - buf[m++] = dnormdri[0][2][j]; - buf[m++] = dnormdri[1][0][j]; - buf[m++] = dnormdri[1][1][j]; - buf[m++] = dnormdri[1][2][j]; - buf[m++] = dnormdri[2][0][j]; - buf[m++] = dnormdri[2][1][j]; - buf[m++] = dnormdri[2][2][j]; - for (l = 0; l < 3; l++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - buf[m++] = dnormal[id][ip][l][j]; - } - } - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void PairILPGrapheneHBN::unpack_forward_comm(int n, int first, double *buf) -{ - int i,m,last,id,ip,l; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - normal[i][0] = buf[m++]; - normal[i][1] = buf[m++]; - normal[i][2] = buf[m++]; - dnormdri[0][0][i] = buf[m++]; - dnormdri[0][1][i] = buf[m++]; - dnormdri[0][2][i] = buf[m++]; - dnormdri[1][0][i] = buf[m++]; - dnormdri[1][1][i] = buf[m++]; - dnormdri[1][2][i] = buf[m++]; - dnormdri[2][0][i] = buf[m++]; - dnormdri[2][1][i] = buf[m++]; - dnormdri[2][2][i] = buf[m++]; - for (l = 0; l < 3; l++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormal[id][ip][l][i] = buf[m++]; - } - } - } - } -} - -/* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h index ae4662cdc5..32bee4a10f 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.h +++ b/src/USER-MISC/pair_ilp_graphene_hbn.h @@ -21,6 +21,8 @@ PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN) #define LMP_PAIR_ILP_GRAPHENE_HBN_H #include "pair.h" +#include "my_page.h" +#include namespace LAMMPS_NS { @@ -34,9 +36,10 @@ class PairILPGrapheneHBN : public Pair { void coeff(int, char **); double init_one(int, int); void init_style(); + void ILP_neigh(); void calc_normal(); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); + void calc_FRep(int, int); + void calc_FvdW(int, int); double single(int, int, int, int, double, double, double, double &); protected: @@ -74,7 +77,6 @@ class PairILPGrapheneHBN : public Pair { void read_file( char * ); void allocate(); - void ILP_neigh(); /* ----Calculate the long-range cutoff term */ inline double calc_Tap(double r_ij, double Rcut) { diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index 0009531ca8..bfebb0c553 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -20,11 +20,12 @@ [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)] ------------------------------------------------------------------------- */ -#include "pair_kolmogorov_crespi_full.h" #include +#include #include #include #include +#include "pair_kolmogorov_crespi_full.h" #include "atom.h" #include "comm.h" #include "force.h" @@ -48,6 +49,9 @@ PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; one_coeff = 1; + nextra = 2; + pvector = new double[nextra]; + // initialize element to parameter maps nelements = 0; elements = NULL; @@ -71,8 +75,7 @@ PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp) // always compute energy offset offset_flag = 1; - // set comm size needed by this Pair - comm_forward = 39; + // turn on the taper function tap_flag = 0; } @@ -83,6 +86,7 @@ PairKolmogorovCrespiFull::~PairKolmogorovCrespiFull() memory->destroy(KC_numneigh); memory->sfree(KC_firstneigh); delete [] ipage; + delete [] pvector; memory->destroy(normal); memory->destroy(dnormal); memory->destroy(dnormdri); @@ -103,655 +107,6 @@ PairKolmogorovCrespiFull::~PairKolmogorovCrespiFull() if (allocated) delete [] map; } -/* ---------------------------------------------------------------------- */ - -void PairKolmogorovCrespiFull::compute(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; - tagint itag,jtag; - double prodnorm1,prodnorm2,fkcx,fkcy,fkcz; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2; - double rsq,r,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc; - double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2; - int *ilist,*jlist,*numneigh,**firstneigh; - int *KC_neighs_i,*KC_neighs_j; - - evdwl = 0.0; - ev_init(eflag,vflag); - - double **x = atom->x; - double **f = atom->f; - int *type = atom->type; - tagint *tag = atom->tag; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - double dprodnorm1[3] = {0.0, 0.0, 0.0}; - double dprodnorm2[3] = {0.0, 0.0, 0.0}; - double fp1[3] = {0.0, 0.0, 0.0}; - double fp2[3] = {0.0, 0.0, 0.0}; - double fprod1[3] = {0.0, 0.0, 0.0}; - double fprod2[3] = {0.0, 0.0, 0.0}; - double fk[3] = {0.0, 0.0, 0.0}; - double fl[3] = {0.0, 0.0, 0.0}; - double delkj[3] = {0.0, 0.0, 0.0}; - double delli[3] = {0.0, 0.0, 0.0}; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - // Build full neighbor list - KC_neigh(); - // Calculate the normals - calc_normal(); - - // communicate the normal vector and its derivatives - comm->forward_comm_pair(this); - - // loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - itag = tag[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - jtag = tag[j]; - - // two-body interactions from full neighbor list, skip half of them - if (itag > jtag) { - if ((itag+jtag) % 2 == 0) continue; - } else if (itag < jtag) { - if ((itag+jtag) % 2 == 1) continue; - } else { - if (x[j][2] < ztmp) continue; - if (x[j][2] == ztmp && x[j][1] < ytmp) continue; - if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; - } - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - // only include the interation between different layers - if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { - - int iparam_ij = elem2param[map[itype]][map[jtype]]; - Param& p = params[iparam_ij]; - - r = sqrt(rsq); - r2inv = 1.0/rsq; - r6inv = r2inv*r2inv*r2inv; - r8inv = r2inv*r6inv; - // turn on/off taper function - if (tap_flag) { - Tap = calc_Tap(r,sqrt(cutsq[itype][jtype])); - dTap = calc_dTap(r,sqrt(cutsq[itype][jtype])); - } else {Tap = 1.0; dTap = 0.0;} - - // Calculate the transverse distance - // note that rho_ij does not equal to rho_ji except when normals are all along z - prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz; - prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz; - rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij - rhosq2 = rsq - prodnorm2*prodnorm2; // rho_ji - rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2 - rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2 - - // store exponents - exp0 = exp(-p.lambda*(r-p.z0)); - exp1 = exp(-rdsq1); - exp2 = exp(-rdsq2); - - sumC1 = p.C0 + p.C2*rdsq1 + p.C4*rdsq1*rdsq1; - sumC2 = p.C0 + p.C2*rdsq2 + p.C4*rdsq2*rdsq2; - sumC11 = (p.C2 + 2.0*p.C4*rdsq1)*p.delta2inv; - sumC22 = (p.C2 + 2.0*p.C4*rdsq2)*p.delta2inv; - frho1 = exp1*sumC1; - frho2 = exp2*sumC2; - sumCff = p.C + frho1 + frho2; - Vkc = -p.A*p.z06*r6inv + exp0*sumCff; - - // derivatives - fpair = -6.0*p.A*p.z06*r8inv + p.lambda*exp0/r*sumCff; - fpair1 = 2.0*exp0*exp1*(p.delta2inv*sumC1 - sumC11); - fpair2 = 2.0*exp0*exp2*(p.delta2inv*sumC2 - sumC22); - fsum = fpair + fpair1 + fpair2; - // derivatives of the product of rij and ni, the result is a vector - dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz; - dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz; - dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz; - // derivatives of the product of rji and nj, the result is a vector - dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz; - dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz; - dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz; - fp1[0] = prodnorm1*normal[i][0]*fpair1; - fp1[1] = prodnorm1*normal[i][1]*fpair1; - fp1[2] = prodnorm1*normal[i][2]*fpair1; - fp2[0] = prodnorm2*normal[j][0]*fpair2; - fp2[1] = prodnorm2*normal[j][1]*fpair2; - fp2[2] = prodnorm2*normal[j][2]*fpair2; - fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; - fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; - fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; - fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2; - fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2; - fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2; - fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vkc*dTap*delx/r; - fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vkc*dTap*dely/r; - fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vkc*dTap*delz/r; - - f[i][0] += fkcx - fprod1[0]*Tap; - f[i][1] += fkcy - fprod1[1]*Tap; - f[i][2] += fkcz - fprod1[2]*Tap; - f[j][0] -= fkcx + fprod2[0]*Tap; - f[j][1] -= fkcy + fprod2[1]*Tap; - f[j][2] -= fkcz + fprod2[2]*Tap; - - // calculate the forces acted on the neighbors of atom i from atom j - KC_neighs_i = KC_firstneigh[i]; - for (kk = 0; kk < KC_numneigh[i]; kk++) { - k = KC_neighs_i[kk]; - if (k == i) continue; - // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i - dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz; - dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz; - dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz; - fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap; - fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap; - fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap; - f[k][0] += fk[0]; - f[k][1] += fk[1]; - f[k][2] += fk[2]; - delkj[0] = x[k][0] - x[j][0]; - delkj[1] = x[k][1] - x[j][1]; - delkj[2] = x[k][2] - x[j][2]; - if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]); - } - - // calculate the forces acted on the neighbors of atom j from atom i - KC_neighs_j = KC_firstneigh[j]; - for (ll = 0; ll < KC_numneigh[j]; ll++) { - l = KC_neighs_j[ll]; - if (l == j) continue; - // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j - dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz; - dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz; - dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz; - fl[0] = (-prodnorm2*dprodnorm2[0]*fpair2)*Tap; - fl[1] = (-prodnorm2*dprodnorm2[1]*fpair2)*Tap; - fl[2] = (-prodnorm2*dprodnorm2[2]*fpair2)*Tap; - f[l][0] += fl[0]; - f[l][1] += fl[1]; - f[l][2] += fl[2]; - delli[0] = x[l][0] - x[i][0]; - delli[1] = x[l][1] - x[i][1]; - delli[2] = x[l][2] - x[i][2]; - if (evflag) ev_tally_xyz(l,i,nlocal,newton_pair,0.0,0.0,fl[0],fl[1],fl[2],delli[0],delli[1],delli[2]); - } - - if (eflag) { - if (tap_flag) evdwl = Tap*Vkc; - else evdwl = Vkc - offset[itype][jtype]; - } - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,fkcx,fkcy,fkcz,delx,dely,delz); - } - } - } - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- - Calculate the normals for each atom -------------------------------------------------------------------------- */ -void PairKolmogorovCrespiFull::calc_normal() -{ - int i,j,ii,jj,inum,jnum; - int cont,id,ip,m; - double nn,xtp,ytp,ztp,delx,dely,delz,nn2; - int *ilist,*jlist; - double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3]; - double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3]; - - double **x = atom->x; - - // grow normal array if necessary - - if (atom->nmax > nmax) { - memory->destroy(normal); - memory->destroy(dnormal); - memory->destroy(dnormdri); - nmax = atom->nmax; - memory->create(normal,nmax,3,"KolmogorovCrespiFull:normal"); - memory->create(dnormdri,3,3,nmax,"KolmogorovCrespiFull:dnormdri"); - memory->create(dnormal,3,3,3,nmax,"KolmogorovCrespiFull:dnormal"); - } - - inum = list->inum; - ilist = list->ilist; - //Calculate normals - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtp = x[i][0]; - ytp = x[i][1]; - ztp = x[i][2]; - - // Initialize the arrays - for (id = 0; id < 3; id++){ - pv12[id] = 0.0; - pv31[id] = 0.0; - pv23[id] = 0.0; - n1[id] = 0.0; - dni[id] = 0.0; - normal[i][id] = 0.0; - for (ip = 0; ip < 3; ip++){ - vet[ip][id] = 0.0; - dnn[ip][id] = 0.0; - dpvdri[ip][id] = 0.0; - dnormdri[ip][id][i] = 0.0; - for (m = 0; m < 3; m++){ - dpv12[ip][id][m] = 0.0; - dpv31[ip][id][m] = 0.0; - dpv23[ip][id][m] = 0.0; - dn1[ip][id][m] = 0.0; - dnormal[ip][id][m][i] = 0.0; - } - } - } - - cont = 0; - jlist = KC_firstneigh[i]; - jnum = KC_numneigh[i]; - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - delx = x[j][0] - xtp; - dely = x[j][1] - ytp; - delz = x[j][2] - ztp; - vet[cont][0] = delx; - vet[cont][1] = dely; - vet[cont][2] = delz; - cont++; - } - - if (cont <= 1) { - normal[i][0] = 0.0; - normal[i][1] = 0.0; - normal[i][2] = 1.0; - // derivatives of normal vector is zero - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormdri[id][ip][i] = 0.0; - for (m = 0; m < 3; m++){ - dnormal[id][ip][m][i] = 0.0; - } - } - } - } - else if (cont == 2) { - // for the atoms at the edge who has only two neighbor atoms - pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; - pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; - pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; - dpvdri[0][0] = 0.0; - dpvdri[0][1] = vet[0][2]-vet[1][2]; - dpvdri[0][2] = vet[1][1]-vet[0][1]; - dpvdri[1][0] = vet[1][2]-vet[0][2]; - dpvdri[1][1] = 0.0; - dpvdri[1][2] = vet[0][0]-vet[1][0]; - dpvdri[2][0] = vet[0][1]-vet[1][1]; - dpvdri[2][1] = vet[1][0]-vet[0][0]; - dpvdri[2][2] = 0.0; - - // derivatives respect to the first neighbor, atom k - dpv12[0][0][0] = 0.0; - dpv12[0][1][0] = vet[1][2]; - dpv12[0][2][0] = -vet[1][1]; - dpv12[1][0][0] = -vet[1][2]; - dpv12[1][1][0] = 0.0; - dpv12[1][2][0] = vet[1][0]; - dpv12[2][0][0] = vet[1][1]; - dpv12[2][1][0] = -vet[1][0]; - dpv12[2][2][0] = 0.0; - - // derivatives respect to the second neighbor, atom l - dpv12[0][0][1] = 0.0; - dpv12[0][1][1] = -vet[0][2]; - dpv12[0][2][1] = vet[0][1]; - dpv12[1][0][1] = vet[0][2]; - dpv12[1][1][1] = 0.0; - dpv12[1][2][1] = -vet[0][0]; - dpv12[2][0][1] = -vet[0][1]; - dpv12[2][1][1] = vet[0][0]; - dpv12[2][2][1] = 0.0; - - // derivatives respect to the third neighbor, atom n - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv12[id][ip][2] = 0.0; - } - } - - n1[0] = pv12[0]; - n1[1] = pv12[1]; - n1[2] = pv12[2]; - // the magnitude of the normal vector - nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; - nn = sqrt(nn2); - if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); - // the unit normal vector - normal[i][0] = n1[0]/nn; - normal[i][1] = n1[1]/nn; - normal[i][2] = n1[2]/nn; - // derivatives of nn, dnn:3x1 vector - dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn; - dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn; - dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn; - // derivatives of unit vector ni respect to ri, the result is 3x3 matrix - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2; - } - } - - // derivatives of non-normalized normal vector, dn1:3x3x3 array - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - for (m = 0; m < 3; m++){ - dn1[id][ip][m] = dpv12[id][ip][m]; - } - } - } - // derivatives of nn, dnn:3x3 vector - // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 - // r[id][m]: the id's component of atom m - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; - } - } - // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 - // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; - } - } - } - } -//############################################################################################## - - else if(cont == 3) { - // for the atoms at the edge who has only two neighbor atoms - pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; - pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; - pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; - // derivatives respect to the first neighbor, atom k - dpv12[0][0][0] = 0.0; - dpv12[0][1][0] = vet[1][2]; - dpv12[0][2][0] = -vet[1][1]; - dpv12[1][0][0] = -vet[1][2]; - dpv12[1][1][0] = 0.0; - dpv12[1][2][0] = vet[1][0]; - dpv12[2][0][0] = vet[1][1]; - dpv12[2][1][0] = -vet[1][0]; - dpv12[2][2][0] = 0.0; - // derivatives respect to the second neighbor, atom l - dpv12[0][0][1] = 0.0; - dpv12[0][1][1] = -vet[0][2]; - dpv12[0][2][1] = vet[0][1]; - dpv12[1][0][1] = vet[0][2]; - dpv12[1][1][1] = 0.0; - dpv12[1][2][1] = -vet[0][0]; - dpv12[2][0][1] = -vet[0][1]; - dpv12[2][1][1] = vet[0][0]; - dpv12[2][2][1] = 0.0; - - // derivatives respect to the third neighbor, atom n - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv12[id][ip][2] = 0.0; - } - } - - pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2]; - pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0]; - pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1]; - // derivatives respect to the first neighbor, atom k - dpv31[0][0][0] = 0.0; - dpv31[0][1][0] = -vet[2][2]; - dpv31[0][2][0] = vet[2][1]; - dpv31[1][0][0] = vet[2][2]; - dpv31[1][1][0] = 0.0; - dpv31[1][2][0] = -vet[2][0]; - dpv31[2][0][0] = -vet[2][1]; - dpv31[2][1][0] = vet[2][0]; - dpv31[2][2][0] = 0.0; - // derivatives respect to the third neighbor, atom n - dpv31[0][0][2] = 0.0; - dpv31[0][1][2] = vet[0][2]; - dpv31[0][2][2] = -vet[0][1]; - // derivatives of pv13[1] to rn - dpv31[1][0][2] = -vet[0][2]; - dpv31[1][1][2] = 0.0; - dpv31[1][2][2] = vet[0][0]; - // derivatives of pv13[2] to rn - dpv31[2][0][2] = vet[0][1]; - dpv31[2][1][2] = -vet[0][0]; - dpv31[2][2][2] = 0.0; - - // derivatives respect to the second neighbor, atom l - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv31[id][ip][1] = 0.0; - } - } - - pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2]; - pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0]; - pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1]; - // derivatives respect to the second neighbor, atom k - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv23[id][ip][0] = 0.0; - } - } - // derivatives respect to the second neighbor, atom l - dpv23[0][0][1] = 0.0; - dpv23[0][1][1] = vet[2][2]; - dpv23[0][2][1] = -vet[2][1]; - dpv23[1][0][1] = -vet[2][2]; - dpv23[1][1][1] = 0.0; - dpv23[1][2][1] = vet[2][0]; - dpv23[2][0][1] = vet[2][1]; - dpv23[2][1][1] = -vet[2][0]; - dpv23[2][2][1] = 0.0; - // derivatives respect to the third neighbor, atom n - dpv23[0][0][2] = 0.0; - dpv23[0][1][2] = -vet[1][2]; - dpv23[0][2][2] = vet[1][1]; - dpv23[1][0][2] = vet[1][2]; - dpv23[1][1][2] = 0.0; - dpv23[1][2][2] = -vet[1][0]; - dpv23[2][0][2] = -vet[1][1]; - dpv23[2][1][2] = vet[1][0]; - dpv23[2][2][2] = 0.0; - -//############################################################################################ - // average the normal vectors by using the 3 neighboring planes - n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont; - n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont; - n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont; - // the magnitude of the normal vector - nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; - nn = sqrt(nn2); - if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); - // the unit normal vector - normal[i][0] = n1[0]/nn; - normal[i][1] = n1[1]/nn; - normal[i][2] = n1[2]/nn; - - // for the central atoms, dnormdri is always zero - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormdri[id][ip][i] = 0.0; - } - } // end of derivatives of normals respect to atom i - - // derivatives of non-normalized normal vector, dn1:3x3x3 array - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - for (m = 0; m < 3; m++){ - dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont; - } - } - } - // derivatives of nn, dnn:3x3 vector - // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 - // r[id][m]: the id's component of atom m - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; - } - } - // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 - // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; - } - } - } - } - else { - error->one(FLERR,"There are too many neighbors for calculating normals"); - } - -//############################################################################################## - } -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairKolmogorovCrespiFull::init_style() -{ - if (force->newton_pair == 0) - error->all(FLERR,"Pair style kolmolgorov/crespi/full requires newton pair on"); - if (!atom->molecule_flag) - error->all(FLERR,"Pair style kolmolgorov/crespi/full requires atom attribute molecule"); - - // need a full neighbor list, including neighbors of ghosts - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->ghost = 1; - - // local KC neighbor list - // create pages if first time or if neighbor pgsize/oneatom has changed - - int create = 0; - if (ipage == NULL) create = 1; - if (pgsize != neighbor->pgsize) create = 1; - if (oneatom != neighbor->oneatom) create = 1; - - if (create) { - delete [] ipage; - pgsize = neighbor->pgsize; - oneatom = neighbor->oneatom; - - int nmypage= comm->nthreads; - ipage = new MyPage[nmypage]; - for (int i = 0; i < nmypage; i++) - ipage[i].init(oneatom,pgsize,PGDELTA); - } -} - - -/* ---------------------------------------------------------------------- - create neighbor list from main neighbor list for calculating the normals -------------------------------------------------------------------------- */ - -void PairKolmogorovCrespiFull::KC_neigh() -{ - int i,j,ii,jj,n,allnum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - int *ilist,*jlist,*numneigh,**firstneigh; - int *neighptr; - - double **x = atom->x; - int *type = atom->type; - - if (atom->nmax > maxlocal) { - maxlocal = atom->nmax; - memory->destroy(KC_numneigh); - memory->sfree(KC_firstneigh); - memory->create(KC_numneigh,maxlocal,"KolmogorovCrespiFull:numneigh"); - KC_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *), - "KolmogorovCrespiFull:firstneigh"); - } - - allnum = list->inum + list->gnum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // store all KC neighs of owned and ghost atoms - // scan full neighbor list of I - - ipage->reset(); - - for (ii = 0; ii < allnum; ii++) { - i = ilist[ii]; - - n = 0; - neighptr = ipage->vget(); - - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = map[type[i]]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = map[type[j]]; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq != 0 && rsq < cutKCsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) { - neighptr[n++] = j; - } - } - - KC_firstneigh[i] = neighptr; - KC_numneigh[i] = n; - if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration"); - ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); - } -} - - /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ @@ -1033,6 +388,722 @@ void PairKolmogorovCrespiFull::read_file(char *filename) delete [] words; } +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairKolmogorovCrespiFull::init_style() +{ + if (force->newton_pair == 0) + error->all(FLERR,"Pair style kolmolgorov/crespi/full requires newton pair on"); + if (!atom->molecule_flag) + error->all(FLERR,"Pair style kolmolgorov/crespi/full requires atom attribute molecule"); + + // need a full neighbor list, including neighbors of ghosts + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->ghost = 1; + + // local KC neighbor list + // create pages if first time or if neighbor pgsize/oneatom has changed + + int create = 0; + if (ipage == NULL) create = 1; + if (pgsize != neighbor->pgsize) create = 1; + if (oneatom != neighbor->oneatom) create = 1; + + if (create) { + delete [] ipage; + pgsize = neighbor->pgsize; + oneatom = neighbor->oneatom; + + int nmypage= comm->nthreads; + ipage = new MyPage[nmypage]; + for (int i = 0; i < nmypage; i++) + ipage[i].init(oneatom,pgsize,PGDELTA); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairKolmogorovCrespiFull::compute(int eflag, int vflag) +{ + ev_init(eflag,vflag); + pvector[0] = pvector[1] = 0.0; + + // Build full neighbor list + KC_neigh(); + // Calculate the normals and its derivatives + calc_normal(); + // Calculate the van der Waals force and energy + calc_FvdW(eflag,vflag); + // Calculate the repulsive force and energy + calc_FRep(eflag,vflag); + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + van der Waals forces and energy +------------------------------------------------------------------------- */ + +void PairKolmogorovCrespiFull::calc_FvdW(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; + tagint itag,jtag; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r,Rcut,r2inv,r6inv,r8inv,Tap,dTap,Vkc,fsum; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + tagint *tag = atom->tag; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + itag = tag[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + jtag = tag[j]; + + // two-body interactions from full neighbor list, skip half of them + if (itag > jtag) { + if ((itag+jtag) % 2 == 0) continue; + } else if (itag < jtag) { + if ((itag+jtag) % 2 == 1) continue; + } else { + if (x[j][2] < ztmp) continue; + if (x[j][2] == ztmp && x[j][1] < ytmp) continue; + if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // only include the interation between different layers + if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { + + int iparam_ij = elem2param[map[itype]][map[jtype]]; + Param& p = params[iparam_ij]; + + r = sqrt(rsq); + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + r8inv = r6inv*r2inv; + // turn on/off taper function + if (tap_flag) { + Rcut = sqrt(cutsq[itype][jtype]); + Tap = calc_Tap(r,Rcut); + dTap = calc_dTap(r,Rcut); + } else {Tap = 1.0; dTap = 0.0;} + + Vkc = -p.A*p.z06*r6inv; + + // derivatives + fpair = -6.0*p.A*p.z06*r8inv; + fsum = fpair*Tap - Vkc*dTap/r; + + f[i][0] += fsum*delx; + f[i][1] += fsum*dely; + f[i][2] += fsum*delz; + f[j][0] -= fsum*delx; + f[j][1] -= fsum*dely; + f[j][2] -= fsum*delz; + + if (eflag) pvector[0] += evdwl = Vkc*Tap; + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fsum,delx,dely,delz); + } + } + } +} + +/* ---------------------------------------------------------------------- + Repulsive forces and energy +------------------------------------------------------------------------- */ + +void PairKolmogorovCrespiFull::calc_FRep(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,k,kk; + double prodnorm1,fkcx,fkcy,fkcz; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1; + double rsq,r,rhosq1,exp0,exp1,r2inv,r6inv,r8inv,Tap,dTap,Vkc; + double frho_ij,sumC1,sumC11,sumCff,fsum,rho_ij; + int *ilist,*jlist,*numneigh,**firstneigh; + int *KC_neighs_i,*KC_neighs_j; + + evdwl = 0.0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + double dprodnorm1[3] = {0.0, 0.0, 0.0}; + double fp1[3] = {0.0, 0.0, 0.0}; + double fprod1[3] = {0.0, 0.0, 0.0}; + double delkj[3] = {0.0, 0.0, 0.0}; + double fk[3] = {0.0, 0.0, 0.0}; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + //calculate exp(-lambda*(r-z0))*[epsilon/2 + f(rho_ij)] + // loop over neighbors of owned atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (KC_numneigh[i] == -1) { + continue; + } + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (KC_numneigh[j] == -1) { + continue; + } + jtype = type[j]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // only include the interation between different layers + if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { + + int iparam_ij = elem2param[map[itype]][map[jtype]]; + Param& p = params[iparam_ij]; + + r = sqrt(rsq); + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + r8inv = r2inv*r6inv; + // turn on/off taper function + if (tap_flag) { + Tap = calc_Tap(r,sqrt(cutsq[itype][jtype])); + dTap = calc_dTap(r,sqrt(cutsq[itype][jtype])); + } else {Tap = 1.0; dTap = 0.0;} + + // Calculate the transverse distance + prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz; + rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij + rho_ij = rhosq1*p.delta2inv; // (rho_ij/delta)^2 + + // store exponents + exp0 = exp(-p.lambda*(r-p.z0)); + exp1 = exp(-rho_ij); + + sumC1 = p.C0 + p.C2*rho_ij + p.C4*rho_ij*rho_ij; + sumC11 = (p.C2 + 2.0*p.C4*rho_ij)*p.delta2inv; + frho_ij = exp1*sumC1; + sumCff = 0.5*p.C + frho_ij; + Vkc = exp0*sumCff; + + // derivatives + fpair = p.lambda*exp0/r*sumCff; + fpair1 = 2.0*exp0*exp1*(p.delta2inv*sumC1 - sumC11); + fsum = fpair + fpair1; + // derivatives of the product of rij and ni, the result is a vector + dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz; + dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz; + dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz; + fp1[0] = prodnorm1*normal[i][0]*fpair1; + fp1[1] = prodnorm1*normal[i][1]*fpair1; + fp1[2] = prodnorm1*normal[i][2]*fpair1; + fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; + fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; + fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; + fkcx = (delx*fsum - fp1[0])*Tap - Vkc*dTap*delx/r; + fkcy = (dely*fsum - fp1[1])*Tap - Vkc*dTap*dely/r; + fkcz = (delz*fsum - fp1[2])*Tap - Vkc*dTap*delz/r; + + f[i][0] += fkcx - fprod1[0]*Tap; + f[i][1] += fkcy - fprod1[1]*Tap; + f[i][2] += fkcz - fprod1[2]*Tap; + f[j][0] -= fkcx; + f[j][1] -= fkcy; + f[j][2] -= fkcz; + + // calculate the forces acted on the neighbors of atom i from atom j + KC_neighs_i = KC_firstneigh[i]; + for (kk = 0; kk < KC_numneigh[i]; kk++) { + k = KC_neighs_i[kk]; + if (k == i) continue; + // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i + dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz; + dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz; + dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz; + fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap; + fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap; + fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap; + f[k][0] += fk[0]; + f[k][1] += fk[1]; + f[k][2] += fk[2]; + delkj[0] = x[k][0] - x[j][0]; + delkj[1] = x[k][1] - x[j][1]; + delkj[2] = x[k][2] - x[j][2]; + if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]); + } + + if (eflag) { + if (tap_flag) pvector[1] += evdwl = Tap*Vkc; + else pvector[1] += evdwl = Vkc - offset[itype][jtype]; + } + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fkcx,fkcy,fkcz,delx,dely,delz); + } + } // loop over jj + } // loop over ii +} + +/* ---------------------------------------------------------------------- + create neighbor list from main neighbor list for calculating the normals +------------------------------------------------------------------------- */ + +void PairKolmogorovCrespiFull::KC_neigh() +{ + int i,j,ii,jj,n,allnum,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + int *neighptr; + + double **x = atom->x; + int *type = atom->type; + + if (atom->nmax > maxlocal) { + maxlocal = atom->nmax; + memory->destroy(KC_numneigh); + memory->sfree(KC_firstneigh); + memory->create(KC_numneigh,maxlocal,"KolmogorovCrespiFull:numneigh"); + KC_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *), + "KolmogorovCrespiFull:firstneigh"); + } + + inum = list->inum; + allnum = list->inum + list->gnum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // store all KC neighs of owned and ghost atoms + // scan full neighbor list of I + + ipage->reset(); + + for (ii = 0; ii < allnum; ii++) { + i = ilist[ii]; + + n = 0; + neighptr = ipage->vget(); + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = map[type[i]]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = map[type[j]]; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq != 0 && rsq < cutKCsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) { + neighptr[n++] = j; + } + } + + KC_firstneigh[i] = neighptr; + if (n == 3) { + KC_numneigh[i] = n; + } + else if (n < 3) { + if (i < inum) { + KC_numneigh[i] = n; + } else { + KC_numneigh[i] = -1; + } + } + else if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration"); + + ipage->vgot(n); + if (ipage->status()) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + } +} + +/* ---------------------------------------------------------------------- + Calculate the normals for each atom +------------------------------------------------------------------------- */ +void PairKolmogorovCrespiFull::calc_normal() +{ + int i,j,ii,jj,inum,jnum; + int cont,id,ip,m; + double nn,xtp,ytp,ztp,delx,dely,delz,nn2; + int *ilist,*jlist; + double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3]; + double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3]; + + double **x = atom->x; + + // grow normal array if necessary + + if (atom->nmax > nmax) { + memory->destroy(normal); + memory->destroy(dnormal); + memory->destroy(dnormdri); + nmax = atom->nmax; + memory->create(normal,nmax,3,"KolmogorovCrespiFull:normal"); + memory->create(dnormdri,3,3,nmax,"KolmogorovCrespiFull:dnormdri"); + memory->create(dnormal,3,3,3,nmax,"KolmogorovCrespiFull:dnormal"); + } + + inum = list->inum; + ilist = list->ilist; + //Calculate normals + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + // Initialize the arrays + for (id = 0; id < 3; id++){ + pv12[id] = 0.0; + pv31[id] = 0.0; + pv23[id] = 0.0; + n1[id] = 0.0; + dni[id] = 0.0; + normal[i][id] = 0.0; + for (ip = 0; ip < 3; ip++){ + vet[ip][id] = 0.0; + dnn[ip][id] = 0.0; + dpvdri[ip][id] = 0.0; + dnormdri[ip][id][i] = 0.0; + for (m = 0; m < 3; m++){ + dpv12[ip][id][m] = 0.0; + dpv31[ip][id][m] = 0.0; + dpv23[ip][id][m] = 0.0; + dn1[ip][id][m] = 0.0; + dnormal[ip][id][m][i] = 0.0; + } + } + } + + if (KC_numneigh[i] == -1) { + continue; + } + xtp = x[i][0]; + ytp = x[i][1]; + ztp = x[i][2]; + + cont = 0; + jlist = KC_firstneigh[i]; + jnum = KC_numneigh[i]; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = x[j][0] - xtp; + dely = x[j][1] - ytp; + delz = x[j][2] - ztp; + vet[cont][0] = delx; + vet[cont][1] = dely; + vet[cont][2] = delz; + cont++; + } + + if (cont <= 1) { + normal[i][0] = 0.0; + normal[i][1] = 0.0; + normal[i][2] = 1.0; + // derivatives of normal vector is zero + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[id][ip][i] = 0.0; + for (m = 0; m < 3; m++){ + dnormal[id][ip][m][i] = 0.0; + } + } + } + } + else if (cont == 2) { + // for the atoms at the edge who has only two neighbor atoms + pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; + pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; + pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; + dpvdri[0][0] = 0.0; + dpvdri[0][1] = vet[0][2]-vet[1][2]; + dpvdri[0][2] = vet[1][1]-vet[0][1]; + dpvdri[1][0] = vet[1][2]-vet[0][2]; + dpvdri[1][1] = 0.0; + dpvdri[1][2] = vet[0][0]-vet[1][0]; + dpvdri[2][0] = vet[0][1]-vet[1][1]; + dpvdri[2][1] = vet[1][0]-vet[0][0]; + dpvdri[2][2] = 0.0; + + // derivatives respect to the first neighbor, atom k + dpv12[0][0][0] = 0.0; + dpv12[0][1][0] = vet[1][2]; + dpv12[0][2][0] = -vet[1][1]; + dpv12[1][0][0] = -vet[1][2]; + dpv12[1][1][0] = 0.0; + dpv12[1][2][0] = vet[1][0]; + dpv12[2][0][0] = vet[1][1]; + dpv12[2][1][0] = -vet[1][0]; + dpv12[2][2][0] = 0.0; + + // derivatives respect to the second neighbor, atom l + dpv12[0][0][1] = 0.0; + dpv12[0][1][1] = -vet[0][2]; + dpv12[0][2][1] = vet[0][1]; + dpv12[1][0][1] = vet[0][2]; + dpv12[1][1][1] = 0.0; + dpv12[1][2][1] = -vet[0][0]; + dpv12[2][0][1] = -vet[0][1]; + dpv12[2][1][1] = vet[0][0]; + dpv12[2][2][1] = 0.0; + + // derivatives respect to the third neighbor, atom n + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv12[id][ip][2] = 0.0; + } + } + + n1[0] = pv12[0]; + n1[1] = pv12[1]; + n1[2] = pv12[2]; + // the magnitude of the normal vector + nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; + nn = sqrt(nn2); + if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = n1[0]/nn; + normal[i][1] = n1[1]/nn; + normal[i][2] = n1[2]/nn; + // derivatives of nn, dnn:3x1 vector + dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn; + dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn; + dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn; + // derivatives of unit vector ni respect to ri, the result is 3x3 matrix + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2; + } + } + + // derivatives of non-normalized normal vector, dn1:3x3x3 array + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < 3; m++){ + dn1[id][ip][m] = dpv12[id][ip][m]; + } + } + } + // derivatives of nn, dnn:3x3 vector + // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 + // r[id][m]: the id's component of atom m + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; + } + } + // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 + // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; + } + } + } + } +//############################################################################################## + + else if(cont == 3) { + // for the atoms at the edge who has only two neighbor atoms + pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; + pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; + pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; + // derivatives respect to the first neighbor, atom k + dpv12[0][0][0] = 0.0; + dpv12[0][1][0] = vet[1][2]; + dpv12[0][2][0] = -vet[1][1]; + dpv12[1][0][0] = -vet[1][2]; + dpv12[1][1][0] = 0.0; + dpv12[1][2][0] = vet[1][0]; + dpv12[2][0][0] = vet[1][1]; + dpv12[2][1][0] = -vet[1][0]; + dpv12[2][2][0] = 0.0; + // derivatives respect to the second neighbor, atom l + dpv12[0][0][1] = 0.0; + dpv12[0][1][1] = -vet[0][2]; + dpv12[0][2][1] = vet[0][1]; + dpv12[1][0][1] = vet[0][2]; + dpv12[1][1][1] = 0.0; + dpv12[1][2][1] = -vet[0][0]; + dpv12[2][0][1] = -vet[0][1]; + dpv12[2][1][1] = vet[0][0]; + dpv12[2][2][1] = 0.0; + + // derivatives respect to the third neighbor, atom n + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv12[id][ip][2] = 0.0; + } + } + + pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2]; + pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0]; + pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1]; + // derivatives respect to the first neighbor, atom k + dpv31[0][0][0] = 0.0; + dpv31[0][1][0] = -vet[2][2]; + dpv31[0][2][0] = vet[2][1]; + dpv31[1][0][0] = vet[2][2]; + dpv31[1][1][0] = 0.0; + dpv31[1][2][0] = -vet[2][0]; + dpv31[2][0][0] = -vet[2][1]; + dpv31[2][1][0] = vet[2][0]; + dpv31[2][2][0] = 0.0; + // derivatives respect to the third neighbor, atom n + dpv31[0][0][2] = 0.0; + dpv31[0][1][2] = vet[0][2]; + dpv31[0][2][2] = -vet[0][1]; + // derivatives of pv13[1] to rn + dpv31[1][0][2] = -vet[0][2]; + dpv31[1][1][2] = 0.0; + dpv31[1][2][2] = vet[0][0]; + // derivatives of pv13[2] to rn + dpv31[2][0][2] = vet[0][1]; + dpv31[2][1][2] = -vet[0][0]; + dpv31[2][2][2] = 0.0; + + // derivatives respect to the second neighbor, atom l + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv31[id][ip][1] = 0.0; + } + } + + pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2]; + pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0]; + pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1]; + // derivatives respect to the second neighbor, atom k + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv23[id][ip][0] = 0.0; + } + } + // derivatives respect to the second neighbor, atom l + dpv23[0][0][1] = 0.0; + dpv23[0][1][1] = vet[2][2]; + dpv23[0][2][1] = -vet[2][1]; + dpv23[1][0][1] = -vet[2][2]; + dpv23[1][1][1] = 0.0; + dpv23[1][2][1] = vet[2][0]; + dpv23[2][0][1] = vet[2][1]; + dpv23[2][1][1] = -vet[2][0]; + dpv23[2][2][1] = 0.0; + // derivatives respect to the third neighbor, atom n + dpv23[0][0][2] = 0.0; + dpv23[0][1][2] = -vet[1][2]; + dpv23[0][2][2] = vet[1][1]; + dpv23[1][0][2] = vet[1][2]; + dpv23[1][1][2] = 0.0; + dpv23[1][2][2] = -vet[1][0]; + dpv23[2][0][2] = -vet[1][1]; + dpv23[2][1][2] = vet[1][0]; + dpv23[2][2][2] = 0.0; + +//############################################################################################ + // average the normal vectors by using the 3 neighboring planes + n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont; + n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont; + n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont; + // the magnitude of the normal vector + nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; + nn = sqrt(nn2); + if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = n1[0]/nn; + normal[i][1] = n1[1]/nn; + normal[i][2] = n1[2]/nn; + + // for the central atoms, dnormdri is always zero + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[id][ip][i] = 0.0; + } + } // end of derivatives of normals respect to atom i + + // derivatives of non-normalized normal vector, dn1:3x3x3 array + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < 3; m++){ + dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont; + } + } + } + // derivatives of nn, dnn:3x3 vector + // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 + // r[id][m]: the id's component of atom m + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; + } + } + // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 + // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; + } + } + } + } + else { + error->one(FLERR,"There are too many neighbors for calculating normals"); + } + +//############################################################################################## + } +} + /* ---------------------------------------------------------------------- */ double PairKolmogorovCrespiFull::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, @@ -1066,69 +1137,3 @@ double PairKolmogorovCrespiFull::single(int /*i*/, int /*j*/, int itype, int jty else philj = Vkc - offset[itype][jtype]; return factor_lj*philj; } - -/* ---------------------------------------------------------------------- */ - -int PairKolmogorovCrespiFull::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) -{ - int i,j,m,l,ip,id; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = normal[j][0]; - buf[m++] = normal[j][1]; - buf[m++] = normal[j][2]; - buf[m++] = dnormdri[0][0][j]; - buf[m++] = dnormdri[0][1][j]; - buf[m++] = dnormdri[0][2][j]; - buf[m++] = dnormdri[1][0][j]; - buf[m++] = dnormdri[1][1][j]; - buf[m++] = dnormdri[1][2][j]; - buf[m++] = dnormdri[2][0][j]; - buf[m++] = dnormdri[2][1][j]; - buf[m++] = dnormdri[2][2][j]; - for (l = 0; l < 3; l++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - buf[m++] = dnormal[id][ip][l][j]; - } - } - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void PairKolmogorovCrespiFull::unpack_forward_comm(int n, int first, double *buf) -{ - int i,m,last,l,ip,id; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - normal[i][0] = buf[m++]; - normal[i][1] = buf[m++]; - normal[i][2] = buf[m++]; - dnormdri[0][0][i] = buf[m++]; - dnormdri[0][1][i] = buf[m++]; - dnormdri[0][2][i] = buf[m++]; - dnormdri[1][0][i] = buf[m++]; - dnormdri[1][1][i] = buf[m++]; - dnormdri[1][2][i] = buf[m++]; - dnormdri[2][0][i] = buf[m++]; - dnormdri[2][1][i] = buf[m++]; - dnormdri[2][2][i] = buf[m++]; - for (l = 0; l < 3; l++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormal[id][ip][l][i] = buf[m++]; - } - } - } - } -} - -/* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h index 68dede0dd5..81ab1984da 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h @@ -21,6 +21,8 @@ PairStyle(kolmogorov/crespi/full,PairKolmogorovCrespiFull) #define LMP_PAIR_KolmogorovCrespi_FULL_H #include "pair.h" +#include "my_page.h" +#include namespace LAMMPS_NS { @@ -34,9 +36,10 @@ class PairKolmogorovCrespiFull : public Pair { void coeff(int, char **); double init_one(int, int); void init_style(); + void KC_neigh(); void calc_normal(); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); + void calc_FRep(int, int); + void calc_FvdW(int, int); double single(int, int, int, int, double, double, double, double &); protected: @@ -75,7 +78,6 @@ class PairKolmogorovCrespiFull : public Pair { void read_file( char * ); void allocate(); - void KC_neigh(); /* ----Calculate the long-range cutoff term */ From 76bac4cedce4d8021781636d33425716b01d6dc8 Mon Sep 17 00:00:00 2001 From: oywg11 Date: Thu, 1 Aug 2019 16:39:42 +0300 Subject: [PATCH 081/138] Fix communication bug of ILP --- .../Bi_gr_AB_stack_2L_noH.data | 1372 +++++++++++++++++ .../USER/misc/kolmogorov_crespi_full/CH.KC | 1 + .../misc/kolmogorov_crespi_full/CH_taper.KC | 1 + .../in.bilayer-graphene | 52 +- .../log.5Jun19.bilayer-graphene.icc.1 | 129 ++ .../log.5Jun19.bilayer-graphene.icc.4 | 129 ++ 6 files changed, 1654 insertions(+), 30 deletions(-) create mode 100644 examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data create mode 120000 examples/USER/misc/kolmogorov_crespi_full/CH.KC create mode 120000 examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC create mode 100644 examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 create mode 100644 examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 diff --git a/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data new file mode 100644 index 0000000000..756123a6f1 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer graphene + + 1360 atoms + + 2 atom types + + 0.000000000000000 42.599999999999994 xlo xhi + 0.000000000000000 41.811706494712695 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.000000000000000 0.000000000000000 1.229756073373903 0.000000000000000 + 2 1 1 0.000000000000000 0.710000000000000 0.000000000000000 0.000000000000000 + 3 1 1 0.000000000000000 2.130000000000000 0.000000000000000 0.000000000000000 + 4 1 1 0.000000000000000 2.840000000000000 1.229756073373903 0.000000000000000 + 5 1 1 0.000000000000000 4.260000000000000 1.229756073373903 0.000000000000000 + 6 1 1 0.000000000000000 4.970000000000000 0.000000000000000 0.000000000000000 + 7 1 1 0.000000000000000 6.390000000000000 0.000000000000000 0.000000000000000 + 8 1 1 0.000000000000000 7.100000000000000 1.229756073373903 0.000000000000000 + 9 1 1 0.000000000000000 8.520000000000000 1.229756073373903 0.000000000000000 + 10 1 1 0.000000000000000 9.230000000000000 0.000000000000000 0.000000000000000 + 11 1 1 0.000000000000000 10.649999999999999 0.000000000000000 0.000000000000000 + 12 1 1 0.000000000000000 11.359999999999999 1.229756073373903 0.000000000000000 + 13 1 1 0.000000000000000 12.779999999999999 1.229756073373903 0.000000000000000 + 14 1 1 0.000000000000000 13.489999999999998 0.000000000000000 0.000000000000000 + 15 1 1 0.000000000000000 14.910000000000000 0.000000000000000 0.000000000000000 + 16 1 1 0.000000000000000 15.619999999999999 1.229756073373903 0.000000000000000 + 17 1 1 0.000000000000000 17.039999999999999 1.229756073373903 0.000000000000000 + 18 1 1 0.000000000000000 17.750000000000000 0.000000000000000 0.000000000000000 + 19 1 1 0.000000000000000 19.169999999999998 0.000000000000000 0.000000000000000 + 20 1 1 0.000000000000000 19.879999999999999 1.229756073373903 0.000000000000000 + 21 1 1 0.000000000000000 21.299999999999997 1.229756073373903 0.000000000000000 + 22 1 1 0.000000000000000 22.009999999999998 0.000000000000000 0.000000000000000 + 23 1 1 0.000000000000000 23.429999999999996 0.000000000000000 0.000000000000000 + 24 1 1 0.000000000000000 24.139999999999997 1.229756073373903 0.000000000000000 + 25 1 1 0.000000000000000 25.559999999999999 1.229756073373903 0.000000000000000 + 26 1 1 0.000000000000000 26.270000000000000 0.000000000000000 0.000000000000000 + 27 1 1 0.000000000000000 27.689999999999998 0.000000000000000 0.000000000000000 + 28 1 1 0.000000000000000 28.399999999999999 1.229756073373903 0.000000000000000 + 29 1 1 0.000000000000000 29.820000000000000 1.229756073373903 0.000000000000000 + 30 1 1 0.000000000000000 30.530000000000001 0.000000000000000 0.000000000000000 + 31 1 1 0.000000000000000 31.949999999999999 0.000000000000000 0.000000000000000 + 32 1 1 0.000000000000000 32.659999999999997 1.229756073373903 0.000000000000000 + 33 1 1 0.000000000000000 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0.000000000000000 35.500000000000000 40.581950421338796 3.3000000000000000 + 1354 2 2 0.000000000000000 36.210000000000001 39.352194347964890 3.3000000000000000 + 1355 2 2 0.000000000000000 37.630000000000003 39.352194347964890 3.3000000000000000 + 1356 2 2 0.000000000000000 38.340000000000003 40.581950421338796 3.3000000000000000 + 1357 2 2 0.000000000000000 39.759999999999998 40.581950421338796 3.3000000000000000 + 1358 2 2 0.000000000000000 40.469999999999999 39.352194347964890 3.3000000000000000 + 1359 2 2 0.000000000000000 41.890000000000001 39.352194347964890 3.3000000000000000 + 1360 2 2 0.000000000000000 42.599999999999994 40.581950421338796 3.3000000000000000 diff --git a/examples/USER/misc/kolmogorov_crespi_full/CH.KC b/examples/USER/misc/kolmogorov_crespi_full/CH.KC new file mode 120000 index 0000000000..74f7f340e5 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/CH.KC @@ -0,0 +1 @@ +../../../../potentials/CH.KC \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC new file mode 120000 index 0000000000..2693646814 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC @@ -0,0 +1 @@ +../../../../potentials/CH_taper.KC \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene index c3e59337de..259604d953 100644 --- a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene +++ b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene @@ -5,21 +5,22 @@ atom_style full processors * * 1 # domain decomposition over x and y # System and atom definition -# we use 2 atom types so that inter- and intra-layer +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer # interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data + +read_data Bi_gr_AB_stack_2L_noH.data mass 1 12.0107 # carbon mass (g/mole) | membrane mass 2 12.0107 # carbon mass (g/mole) | adsorbate # Separate atom groups -group membrane type 1 -group adsorbate type 2 +group layer1 molecule 1 +group layer2 molecule 2 ######################## Potential defition ######################## -pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 #################################################################### -pair_coeff * * rebo CH.rebo NULL C # chemical -pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range +pair_coeff * * rebo CH.rebo C C # chemical +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range #################################################################### # Neighbor update settings neighbor 2.0 bin @@ -27,34 +28,25 @@ neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - #### Simulation settings #### -timestep 0.001 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve +timestep 0.001 +velocity all create 300.0 12345 -compute 0 all pair rebo -compute 1 all pair kolmogorov/crespi/full -variable REBO equal c_0 -variable KC equal c_1 +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy ############################ # Output thermo 100 -thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn ###### Run molecular dynamics ###### -run 1000 +fix thermostat all nve +run 1000 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 new file mode 100644 index 0000000000..f400df565c --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 @@ -0,0 +1,129 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000143357 secs + read_data CPU = 0.00128686 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/full, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.7640583248121402 -10090.4634194413119985 52.6993611164999436 -10057.1894932863488066 -33.2739261549639664 35.9559834316876348 -69.2299095866357561 299.9999999999996589 + 100 5.3877589240437374 -10037.5122858156355505 -10065.4637593850693520 27.9514735694345475 -10032.2132655062632693 -33.2504938788055995 25.2100699045900747 -58.4605637833913789 159.1184768311149185 + 200 10.7755050340201706 -10037.4414086674350983 -10061.6271012692632212 24.1856926018286202 -10028.9093252939674130 -32.7177759752951403 18.5366534598604176 -51.2544294351563394 137.6811336385792970 + 300 16.1665089030284435 -10037.4824653300311184 -10064.2845326005663082 26.8020672705344225 -10030.9195389405322203 -33.3649936600345924 26.3639208740001152 -59.7289145340284122 152.5752876469470891 + 400 21.5454839280573651 -10037.5105626329259394 -10064.8769084956420556 27.3663458627154164 -10031.8478821022799821 -33.0290263933626349 36.6142885774199272 -69.6433149707719963 155.7875386888538571 + 500 26.9370588400634006 -10037.5010433785082569 -10064.8363209936451312 27.3352776151367571 -10031.4417172103931080 -33.3946037832518243 26.2980262321670750 -59.6926300154142595 155.6106774503846850 + 600 32.4204196080099791 -10037.4817772372425679 -10064.1925798287738871 26.7108025915316247 -10031.4376178099264507 -32.7549620188478201 18.5745873777024606 -51.3295493965519327 152.0557480714992380 + 700 37.8001567909959704 -10037.4834430268438155 -10064.1291975032218033 26.6457544763788299 -10030.8722888097800023 -33.2569086934421492 25.2322818106646771 -58.4891905041015008 151.6854507067418467 + 800 43.1622281169984490 -10037.5047888097760733 -10064.8671187128948077 27.3623299031188978 -10031.9815058608437539 -32.8856128520517217 36.5236695083771536 -69.4092823604148350 155.7646771616279011 + 900 48.5261204120470211 -10037.5068323940176924 -10065.3998155271074211 27.8929831330889542 -10032.1734374829957233 -33.2263780441125931 27.7314849391008309 -60.9578629832065317 158.7855101588076820 + 1000 53.8888844919856638 -10037.4811494880468672 -10064.0099109142265661 26.5287614261789670 -10031.3325267421259923 -32.6773841721003464 18.9005970229871600 -51.5779811950879434 151.0194480396057202 +Loop time of 53.8889 on 1 procs for 1000 steps with 1360 atoms + +Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 53.836 | 53.836 | 53.836 | 0.0 | 99.90 +Bond | 0.00043479 | 0.00043479 | 0.00043479 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.032452 | 0.032452 | 0.032452 | 0.0 | 0.06 +Output | 0.00058326 | 0.00058326 | 0.00058326 | 0.0 | 0.00 +Modify | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 0.02 +Other | | 0.009815 | | | 0.02 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.037e+06 ave 1.037e+06 max 1.037e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:54 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 new file mode 100644 index 0000000000..ebb2c8c3fa --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 @@ -0,0 +1,129 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000245051 secs + read_data CPU = 0.00257704 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/full, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.878 | 9.878 | 9.878 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.7640583250176860 -10090.4634194415175443 52.6993611164999933 -10057.1894932866325689 -33.2739261548851388 35.9559834317043467 -69.2299095866038954 299.9999999999999432 + 100 1.5180600649910048 -10037.5122858156355505 -10065.4637593850711710 27.9514735694348637 -10032.2132655062741833 -33.2504938787968172 25.2100699046001573 -58.4605637833912795 159.1184768311167090 + 200 3.0089348420733586 -10037.4414086674296414 -10061.6271012692577642 24.1856926018279914 -10028.9093252939601371 -32.7177759752976272 18.5366534598677504 -51.2544294351567515 137.6811336385757158 + 300 4.5315427089808509 -10037.4824653300020145 -10064.2845326005372044 26.8020672705348311 -10030.9195389405158494 -33.3649936600211205 26.3639208740115549 -59.7289145340278722 152.5752876469494197 + 400 6.0353655620710924 -10037.5105626329095685 -10064.8769084956238657 27.3663458627148124 -10031.8478821022818011 -33.0290263933414394 36.6142885774347562 -69.6433149707726074 155.7875386888504181 + 500 7.5396006110822782 -10037.5010433784900670 -10064.8363209936269413 27.3352776151361780 -10031.4417172103858320 -33.3946037832416351 26.2980262321774489 -59.6926300154146787 155.6106774503813881 + 600 9.2617433650884777 -10037.4817772372534819 -10064.1925798287848011 26.7108025915320830 -10031.4376178099319077 -32.7549620188514226 18.5745873777100208 -51.3295493965524017 152.0557480715018528 + 700 10.7484918619738892 -10037.4834430268347205 -10064.1291975032127084 26.6457544763787268 -10030.8722888097836403 -33.2569086934306739 25.2322818106757047 -58.4891905041008613 151.6854507067412499 + 800 12.2509897360578179 -10037.5047888097869873 -10064.8671187129039026 27.3623299031166667 -10031.9815058608728577 -32.8856128520297801 36.5236695083899718 -69.4092823604150908 155.7646771616151966 + 900 13.7584852169966325 -10037.5068323939758557 -10065.3998155270637653 27.8929831330881477 -10032.1734374829648004 -33.2263780440982259 27.7314849391120788 -60.9578629832060841 158.7855101588031062 + 1000 15.2755981830414385 -10037.4811494880432292 -10064.0099109142211091 26.5287614261777058 -10031.3325267421205353 -32.6773841721017888 18.9005970229946634 -51.5779811950868776 151.0194480395985295 +Loop time of 15.2757 on 4 procs for 1000 steps with 1360 atoms + +Performance: 5.656 ns/day, 4.243 hours/ns, 65.464 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.985 | 14.446 | 14.823 | 7.9 | 94.57 +Bond | 0.00040979 | 0.00042456 | 0.00046059 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.43692 | 0.81428 | 1.2749 | 33.2 | 5.33 +Output | 0.00028016 | 0.00037143 | 0.00063561 | 0.0 | 0.00 +Modify | 0.0045586 | 0.0046468 | 0.0047903 | 0.1 | 0.03 +Other | | 0.01041 | | | 0.07 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4628 ave 4628 max 4628 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259250 ave 259250 max 259250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:15 From 5fe457667e31f52b772609f58e981ffff5adb93b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 11:19:39 -0400 Subject: [PATCH 082/138] restore showing references to potential files without pathnames --- doc/src/pair_ilp_graphene_hbn.txt | 8 ++++---- doc/src/pair_kolmogorov_crespi_full.txt | 6 +++--- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt index 0e8ac5e9c5..6d922e20f9 100644 --- a/doc/src/pair_ilp_graphene_hbn.txt +++ b/doc/src/pair_ilp_graphene_hbn.txt @@ -18,12 +18,12 @@ tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] pair_style hybrid/overlay ilp/graphene/hbn 16.0 1 -pair_coeff * * ilp/graphene/hbn ../potentials/BNCH.ILP B N C :pre +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -pair_coeff * * rebo ../potentials/CH.rebo NULL NULL C -pair_coeff * * tersoff ../potentials/BNC.tersoff B N NULL -pair_coeff * * ilp/graphene/hbn ../potentials/BNCH.ILP B N C +pair_coeff * * rebo CH.rebo NULL NULL C +pair_coeff * * tersoff BNC.tersoff B N NULL +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C pair_coeff 1 1 coul/shield 0.70 pair_coeff 1 2 coul/shield 0.695 pair_coeff 2 2 coul/shield 0.69 :pre diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt index bfadc33e30..5a2623ed89 100644 --- a/doc/src/pair_kolmogorov_crespi_full.txt +++ b/doc/src/pair_kolmogorov_crespi_full.txt @@ -19,11 +19,11 @@ tap_flag = 0/1 to turn off/on the taper function :ul pair_style hybrid/overlay kolmogorov/crespi/full 20.0 0 pair_coeff * * none -pair_coeff * * kolmogorov/crespi/full ../potentials/CH.KC C C :pre +pair_coeff * * kolmogorov/crespi/full CH.KC C C :pre pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 -pair_coeff * * rebo ../potentials/CH.rebo C H -pair_coeff * * kolmogorov/crespi/full ../potentials/CH_taper.KC C H :pre +pair_coeff * * rebo CH.rebo C H +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C H :pre [Description:] From 2fe4a6490c771ca44c1973854241591236f976cc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 11:20:06 -0400 Subject: [PATCH 083/138] restore include file cleanup changes --- src/USER-MISC/pair_ilp_graphene_hbn.cpp | 3 +-- src/USER-MISC/pair_ilp_graphene_hbn.h | 2 -- src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 3 +-- src/USER-MISC/pair_kolmogorov_crespi_full.h | 2 -- 4 files changed, 2 insertions(+), 8 deletions(-) diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index a050f1f613..4741263603 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -20,12 +20,11 @@ [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)] ------------------------------------------------------------------------- */ +#include "pair_ilp_graphene_hbn.h" #include #include -#include #include #include -#include "pair_ilp_graphene_hbn.h" #include "atom.h" #include "comm.h" #include "force.h" diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h index 32bee4a10f..ec6146fa33 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.h +++ b/src/USER-MISC/pair_ilp_graphene_hbn.h @@ -21,8 +21,6 @@ PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN) #define LMP_PAIR_ILP_GRAPHENE_HBN_H #include "pair.h" -#include "my_page.h" -#include namespace LAMMPS_NS { diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index bfebb0c553..7bfbedfa1c 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -20,12 +20,11 @@ [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)] ------------------------------------------------------------------------- */ +#include "pair_kolmogorov_crespi_full.h" #include -#include #include #include #include -#include "pair_kolmogorov_crespi_full.h" #include "atom.h" #include "comm.h" #include "force.h" diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h index 81ab1984da..d2971e3fbc 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h @@ -21,8 +21,6 @@ PairStyle(kolmogorov/crespi/full,PairKolmogorovCrespiFull) #define LMP_PAIR_KolmogorovCrespi_FULL_H #include "pair.h" -#include "my_page.h" -#include namespace LAMMPS_NS { From 73d2b824bdb4826f000527d133ebf204d8fde30a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 13:31:13 -0400 Subject: [PATCH 084/138] fix compilation issue of library.cpp with exceptions enabled --- src/library.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/library.cpp b/src/library.cpp index eabe5fd179..c8c2c24146 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -38,6 +38,10 @@ #include "force.h" #include "info.h" +#if defined(LAMMPS_EXCEPTIONS) +#include "exceptions.h" +#endif + using namespace LAMMPS_NS; // ---------------------------------------------------------------------- From fa6a990536b8d3098f9699059ca5935ab66042bd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 13:31:52 -0400 Subject: [PATCH 085/138] reduce output precision to default and don't output per-step cpu time --- .../ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene index 949de4b74c..0ef2787744 100644 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene +++ b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene @@ -43,9 +43,8 @@ variable Erep equal c_1[2] # repulsive energy # Output thermo 100 -thermo_style custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp -thermo_modify line one format float %.16f -thermo_modify flush yes norm no lost warn +thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify lost warn ###### Run molecular dynamics ###### fix thermostat all nve From 083841ab2a8b4acc5610e7b43202512ca3e0633f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 13:34:05 -0400 Subject: [PATCH 086/138] another compilation fix --- src/library.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/library.cpp b/src/library.cpp index c8c2c24146..6e7a104270 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -810,7 +810,9 @@ void lammps_gather_atoms(void *ptr, char * /*name */, LAMMPS *lmp = (LAMMPS *) ptr; BEGIN_CAPTURE - lmp->error->all(FLERR,"Library function lammps_gather_atoms() not compatible with -DLAMMPS_BIGBIG"); + { + lmp->error->all(FLERR,"Library function lammps_gather_atoms() not compatible with -DLAMMPS_BIGBIG"); + } END_CAPTURE } #else From 64b682b9f9f39a5c50aced907a5e8ff3880b8397 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 13:40:50 -0400 Subject: [PATCH 087/138] library compilation fix for clang with exceptions and -DLAMMPS_BIGBIG --- src/library.cpp | 23 ++++++++++++++++++----- 1 file changed, 18 insertions(+), 5 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 6e7a104270..30b7c7c7ce 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -811,7 +811,8 @@ void lammps_gather_atoms(void *ptr, char * /*name */, BEGIN_CAPTURE { - lmp->error->all(FLERR,"Library function lammps_gather_atoms() not compatible with -DLAMMPS_BIGBIG"); + lmp->error->all(FLERR,"Library function lammps_gather_atoms() " + "is not compatible with -DLAMMPS_BIGBIG"); } END_CAPTURE } @@ -950,7 +951,10 @@ void lammps_gather_atoms_concat(void *ptr, char * /*name */, LAMMPS *lmp = (LAMMPS *) ptr; BEGIN_CAPTURE - lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() not compatible with -DLAMMPS_BIGBIG"); + { + lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() " + "is not compatible with -DLAMMPS_BIGBIG"); + } END_CAPTURE } #else @@ -1107,7 +1111,10 @@ void lammps_gather_atoms_subset(void *ptr, char * /*name */, LAMMPS *lmp = (LAMMPS *) ptr; BEGIN_CAPTURE - lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() not compatible with -DLAMMPS_BIGBIG"); + { + lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); + } END_CAPTURE } #else @@ -1253,7 +1260,10 @@ void lammps_scatter_atoms(void *ptr, char * /*name */, LAMMPS *lmp = (LAMMPS *) ptr; BEGIN_CAPTURE - lmp->error->all(FLERR,"Library function lammps_scatter_atoms() not compatible with -DLAMMPS_BIGBIG"); + { + lmp->error->all(FLERR,"Library function lammps_scatter_atoms() " + "is not compatible with -DLAMMPS_BIGBIG"); + } END_CAPTURE } #else @@ -1379,7 +1389,10 @@ void lammps_scatter_atoms_subset(void *ptr, char * /*name */, LAMMPS *lmp = (LAMMPS *) ptr; BEGIN_CAPTURE - lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() not compatible with -DLAMMPS_BIGBIG"); + { + lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); + } END_CAPTURE } #else From 5fd323fe32b7c3a108879bd971818a48e366c49b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 14:24:47 -0400 Subject: [PATCH 088/138] simplify example folder for ilp/graphene/hbn potential - flatten directory structure - remove CPU time and reduce excess precision from output - delete redundant and unused files - regenerate reference outputs --- .../Bi_gr_AB_stack_2L_noH.data | 0 .../bilayer-graphene/BNCH-old.ILP | 1 - .../bilayer-graphene/BNCH.ILP | 1 - .../Bi_gr_AB_stack_2L_noH_300K.data | 2739 ----------------- .../bilayer-graphene/CH.airebo | 1 - .../ilp_graphene_hbn/bilayer-graphene/CH.rebo | 1 - .../log.16Mar18.bilayer-graphene.g++.1 | 137 - .../log.16Mar18.bilayer-graphene.g++.4 | 137 - .../log.5Jun19.bilayer-graphene.icc.1 | 128 - .../log.5Jun19.bilayer-graphene.icc.4 | 128 - .../ilp_graphene_hbn/bilayer-hBN/BNC.tersoff | 1 - .../ilp_graphene_hbn/bilayer-hBN/BNCH.ILP | 1 - .../misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff | 1 - .../misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP | 1 - .../misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP | 1 - .../misc/ilp_graphene_hbn/gr-hBN/CH.airebo | 1 - .../USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo | 1 - .../gr-hBN/log.16Mar18.grhBN.g++.1 | 171 - .../gr-hBN/log.16Mar18.grhBN.g++.4 | 171 - .../{gr-hBN => }/gr_hBN_Cstack_2L_noH.data | 0 .../hBN_AA_prime_stack_2L_noH.data | 0 .../in.bilayer-graphene | 0 .../{bilayer-hBN => }/in.bilayer-hBN | 5 +- .../ilp_graphene_hbn/{gr-hBN => }/in.grhBN | 3 +- .../misc/ilp_graphene_hbn/in.ilp_graphene_hbn | 21 +- .../log.16Mar18.ilp_gr_hBN.g++.1 | 168 - .../log.16Mar18.ilp_gr_hBN.g++.4 | 168 - .../log.31Jul19.bilayer-graphene.g++.1 | 127 + .../log.31Jul19.bilayer-graphene.g++.4 | 127 + ...BN.icc.1 => log.31Jul19.bilayer-hBN.g++.1} | 58 +- ...BN.icc.4 => log.31Jul19.bilayer-hBN.g++.4} | 58 +- ...19.grhBN.icc.1 => log.31Jul19.grhBN.g++.1} | 52 +- ...19.grhBN.icc.4 => log.31Jul19.grhBN.g++.4} | 52 +- .../log.31Jul19.ilp_graphene_hbn.g++.1 | 154 + .../log.31Jul19.ilp_graphene_hbn.g++.4 | 154 + 35 files changed, 676 insertions(+), 4093 deletions(-) rename examples/USER/misc/ilp_graphene_hbn/{bilayer-graphene => }/Bi_gr_AB_stack_2L_noH.data (100%) delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff delete mode 120000 examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo delete mode 120000 examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo delete mode 100644 examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 rename examples/USER/misc/ilp_graphene_hbn/{gr-hBN => }/gr_hBN_Cstack_2L_noH.data (100%) rename examples/USER/misc/ilp_graphene_hbn/{bilayer-hBN => }/hBN_AA_prime_stack_2L_noH.data (100%) rename examples/USER/misc/ilp_graphene_hbn/{bilayer-graphene => }/in.bilayer-graphene (100%) rename examples/USER/misc/ilp_graphene_hbn/{bilayer-hBN => }/in.bilayer-hBN (91%) rename examples/USER/misc/ilp_graphene_hbn/{gr-hBN => }/in.grhBN (96%) delete mode 100644 examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 delete mode 100644 examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 create mode 100644 examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 create mode 100644 examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 rename examples/USER/misc/ilp_graphene_hbn/{bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 => log.31Jul19.bilayer-hBN.g++.1} (56%) rename examples/USER/misc/ilp_graphene_hbn/{bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 => log.31Jul19.bilayer-hBN.g++.4} (56%) rename examples/USER/misc/ilp_graphene_hbn/{gr-hBN/log.5Jun19.grhBN.icc.1 => log.31Jul19.grhBN.g++.1} (60%) rename examples/USER/misc/ilp_graphene_hbn/{gr-hBN/log.5Jun19.grhBN.icc.4 => log.31Jul19.grhBN.g++.4} (60%) create mode 100644 examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 create mode 100644 examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data similarity index 100% rename from examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH.data rename to examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP deleted file mode 120000 index 9a3bc96225..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH-old.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNCH-old.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP deleted file mode 120000 index b970e23f95..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/BNCH.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNCH.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data deleted file mode 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3.5906572080150190e-01 -1353 -5.3587868971993551e+00 -3.5755757963624495e+00 1.5057299259293710e+00 -1354 -3.2945098909860357e+00 2.6921177397335487e+00 -1.7732742579875274e+00 -702 -9.5554272786823313e-01 -1.8050141704560814e+00 2.9407033173692434e+00 -703 3.7341478842454454e+00 2.5992645288123040e+00 -1.3108189187533481e+00 -707 -2.4750406135105125e+00 -1.0408436907294416e+00 1.9567288819932589e-02 -718 -1.6028707723827402e+00 1.3138068249639852e+00 -7.6381995716134812e+00 -719 -5.0993630474754168e+00 -3.1670782848510890e+00 3.7929821457460677e-01 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo deleted file mode 120000 index 5d070dd3a4..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo deleted file mode 120000 index b98001a7fd..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.rebo +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/CH.rebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 deleted file mode 100644 index b93108646e..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data - orthogonal box = (0 0 0) to (42.6 41.8117 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 -680 atoms in group membrane -group adsorbate type 2 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 -variable ILP equal c_1 - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair rebo, perpetual, skip from (2) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes -Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 - 100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564 - 200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 - 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 - 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113372 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 - 500 -5029.3985510533 -5046.0433160610 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 - 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 - 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274644 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 - 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 - 900 -5029.3930414672 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 - 1000 -5029.3908907831 -5045.6437703691 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 -Loop time of 137.46 on 1 procs for 1000 steps with 1360 atoms - -Performance: 0.629 ns/day, 38.183 hours/ns, 7.275 timesteps/s -95.1% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 137.33 | 137.33 | 137.33 | 0.0 | 99.90 -Bond | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.067907 | 0.067907 | 0.067907 | 0.0 | 0.05 -Output | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.00 -Modify | 0.036542 | 0.036542 | 0.036542 | 0.0 | 0.03 -Other | | 0.02574 | | | 0.02 - -Nlocal: 1360 ave 1360 max 1360 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7964 ave 7964 max 7964 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 265206 ave 265206 max 265206 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 265206 -Ave neighs/atom = 195.004 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:02:17 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 deleted file mode 100644 index 6e28672714..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data - orthogonal box = (0 0 0) to (42.6 41.8117 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 -680 atoms in group membrane -group adsorbate type 2 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 -variable ILP equal c_1 - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair rebo, perpetual, skip from (2) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes -Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 - 100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564 - 200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 - 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 - 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113371 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 - 500 -5029.3985510533 -5046.0433160611 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 - 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 - 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274643 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 - 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 - 900 -5029.3930414671 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 - 1000 -5029.3908907831 -5045.6437703692 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 -Loop time of 36.0917 on 4 procs for 1000 steps with 1360 atoms - -Performance: 2.394 ns/day, 10.025 hours/ns, 27.707 timesteps/s -97.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 33.204 | 34.289 | 35.893 | 17.3 | 95.01 -Bond | 0.00038719 | 0.00065947 | 0.00097609 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.1539 | 1.7595 | 2.8464 | 76.7 | 4.88 -Output | 0.0013447 | 0.0014529 | 0.0016887 | 0.4 | 0.00 -Modify | 0.010811 | 0.012037 | 0.013764 | 1.0 | 0.03 -Other | | 0.0287 | | | 0.08 - -Nlocal: 340 ave 344 max 334 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 4628 ave 4634 max 4624 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 66301.5 ave 67860 max 63963 min -Histogram: 1 0 0 0 0 0 1 0 1 1 - -Total # of neighbors = 265206 -Ave neighs/atom = 195.004 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:36 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 deleted file mode 100644 index bb36f22d81..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.1 +++ /dev/null @@ -1,128 +0,0 @@ -LAMMPS (5 Jun 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 molecule ids so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH.data - orthogonal box = (0 0 0) to (42.6 41.8117 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1360 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.00018123 secs - read_data CPU = 0.00179349 secs -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group layer1 molecule 1 -680 atoms in group layer1 -group layer2 molecule 2 -680 atoms in group layer2 - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.rebo C C # chemical -Reading potential file CH.rebo with DATE: 2018-7-3 -pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 # REBO energy -variable ILP equal c_1 # total interlayer energy -variable Evdw equal c_1[1] # attractive energy -variable Erep equal c_1[2] # repulsive energy - -############################ - -# Output -thermo 100 -thermo_style custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp -thermo_modify line one format float %.16f -thermo_modify flush yes norm no lost warn - -###### Run molecular dynamics ###### -fix thermostat all nve -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair rebo, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) pair ilp/graphene/hbn, perpetual, copy from (1) - attributes: full, newton on, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 20.52 | 20.52 | 20.52 Mbytes -Step CPU TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp - 0 0.0000000000000000 -10037.2853168513975106 -10089.9846779678973689 52.6993611164999436 -10057.1894932863488066 -32.7951846815484842 43.6401037466550932 -76.4352884281863538 299.9999999999996589 - 100 5.4714687280356884 -10037.0338552868142870 -10064.7651651140276954 27.7313098272134866 -10032.1809546658514591 -32.5842104481769326 34.7308676709731401 -67.3150781191208409 157.8651576016785896 - 200 10.9391297820257023 -10036.9626863095945737 -10061.1437965401473775 24.1811102305520329 -10028.8556641958457476 -32.2881323443021699 28.1799358234288526 -60.4680681676962450 137.6550477173489071 - 300 16.5882020250428468 -10037.0034097789539373 -10063.5001355365984637 26.4967257576440751 -10030.8230306457862753 -32.6771048908121244 34.9238490632189666 -67.6009539540019659 150.8370795942042264 - 400 22.1194989730138332 -10037.0320901258455706 -10064.3886163746337843 27.3565262487876240 -10031.8532011416427849 -32.5354152329904451 44.2423469839209460 -76.7777622168925546 155.7316388806602561 - 500 27.6722563949879259 -10037.0233394483148004 -10064.1136184894730832 27.0902790411580163 -10031.4312007416901906 -32.6824177477829565 37.2292320482101289 -69.9116497959676906 154.2159817531989177 - 600 33.2032995349727571 -10037.0033561502987141 -10063.6570740290953836 26.6537178787960869 -10031.3274097829344100 -32.3296642461602843 28.5090732059975061 -60.8387374521216842 151.7307837178934449 - 700 38.6685221369843930 -10037.0041655805853225 -10063.3498627390818001 26.3456971584966979 -10030.8006321783104795 -32.5492305607709014 32.5646861904578486 -65.1139167511948074 149.9773238251721921 - 800 44.2185375869739801 -10037.0245724491269357 -10064.2193369538654224 27.1947645047377584 -10031.7656842933574808 -32.4536526605085243 43.3815569718683705 -75.8352096323569498 154.8107828743098082 - 900 49.6989215560024604 -10037.0283918584391358 -10064.6675188165245345 27.6391269580851500 -10032.1673975747289660 -32.5001212417962648 39.9934500237055133 -72.4935712654787778 157.3403910741040761 - 1000 55.1455117090372369 -10037.0033475406326033 -10063.6621727186211501 26.6588251779885006 -10031.3371200905367004 -32.3250526280852100 29.5735783776502288 -61.8986310057011480 151.7598578798047697 -Loop time of 55.1456 on 1 procs for 1000 steps with 1360 atoms - -Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 55.092 | 55.092 | 55.092 | 0.0 | 99.90 -Bond | 0.00050265 | 0.00050265 | 0.00050265 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 0.06 -Output | 0.00060948 | 0.00060948 | 0.00060948 | 0.0 | 0.00 -Modify | 0.0093351 | 0.0093351 | 0.0093351 | 0.0 | 0.02 -Other | | 0.01008 | | | 0.02 - -Nlocal: 1360 ave 1360 max 1360 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7964 ave 7964 max 7964 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.037e+06 ave 1.037e+06 max 1.037e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1037000 -Ave neighs/atom = 762.5 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:55 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 deleted file mode 100644 index 95c495b677..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.5Jun19.bilayer-graphene.icc.4 +++ /dev/null @@ -1,128 +0,0 @@ -LAMMPS (5 Jun 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 molecule ids so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH.data - orthogonal box = (0 0 0) to (42.6 41.8117 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1360 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000147377 secs - read_data CPU = 0.0025185 secs -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group layer1 molecule 1 -680 atoms in group layer1 -group layer2 molecule 2 -680 atoms in group layer2 - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.rebo C C # chemical -Reading potential file CH.rebo with DATE: 2018-7-3 -pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 # REBO energy -variable ILP equal c_1 # total interlayer energy -variable Evdw equal c_1[1] # attractive energy -variable Erep equal c_1[2] # repulsive energy - -############################ - -# Output -thermo 100 -thermo_style custom step cpu etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp -thermo_modify line one format float %.16f -thermo_modify flush yes norm no lost warn - -###### Run molecular dynamics ###### -fix thermostat all nve -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair rebo, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) pair ilp/graphene/hbn, perpetual, copy from (1) - attributes: full, newton on, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes -Step CPU TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp - 0 0.0000000000000000 -10037.2853168516194273 -10089.9846779681192857 52.6993611164999933 -10057.1894932866325689 -32.7951846814872354 43.6401037466782640 -76.4352884281594527 299.9999999999999432 - 100 1.5180878639221191 -10037.0338552867851831 -10064.7651651139967726 27.7313098272123320 -10032.1809546658569161 -32.5842104481406381 34.7308676709827395 -67.3150781191209546 157.8651576016720242 - 200 3.0293023219564930 -10036.9626863095381850 -10061.1437965400909889 24.1811102305529495 -10028.8556641958311957 -32.2881323442601911 28.1799358234373614 -60.4680681676959750 137.6550477173541367 - 300 4.5289151089964435 -10037.0034097789121006 -10063.5001355365566269 26.4967257576439188 -10030.8230306457808183 -32.6771048907772084 34.9238490632284311 -67.6009539540031454 150.8370795942033453 - 400 6.0309539699228480 -10037.0320901258182857 -10064.3886163746046805 27.3565262487870413 -10031.8532011416427849 -32.5354152329611424 44.2423469839354624 -76.7777622168941747 155.7316388806569307 - 500 7.5873900629812852 -10037.0233394482729636 -10064.1136184894312464 27.0902790411581904 -10031.4312007416810957 -32.6824177477510176 37.2292320482201404 -69.9116497959683159 154.2159817531999124 - 600 9.1088078819448128 -10037.0033561502586963 -10063.6570740290553658 26.6537178787959803 -10031.3274097829398670 -32.3296642461160033 28.5090732060055281 -60.8387374521202773 151.7307837178928480 - 700 10.6168858460150659 -10037.0041655805125629 -10063.3498627390090405 26.3456971584962574 -10030.8006321782777377 -32.5492305607314165 32.5646861904650535 -65.1139167511946653 149.9773238251696910 - 800 12.1294107990106568 -10037.0245724491123838 -10064.2193369538508705 27.1947645047383304 -10031.7656842933720327 -32.4536526604775162 43.3815569718824179 -75.8352096323571629 154.8107828743130767 - 900 13.6509861790109426 -10037.0283918584264029 -10064.6675188165099826 27.6391269580827625 -10032.1673975747471559 -32.5001212417642336 39.9934500237184380 -72.4935712654798436 157.3403910740904905 - 1000 15.1634582940023392 -10037.0033475405834906 -10063.6621727185720374 26.6588251779879926 -10031.3371200905276055 -32.3250526280445740 29.5735783776581442 -61.8986310057012972 151.7598578798018707 -Loop time of 15.1635 on 4 procs for 1000 steps with 1360 atoms - -Performance: 5.698 ns/day, 4.212 hours/ns, 65.948 timesteps/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 13.997 | 14.363 | 14.741 | 9.0 | 94.72 -Bond | 0.00036359 | 0.00040186 | 0.00044586 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.40664 | 0.78485 | 1.1509 | 38.6 | 5.18 -Output | 0.00027687 | 0.00036825 | 0.00063194 | 0.0 | 0.00 -Modify | 0.0043962 | 0.0045847 | 0.0047857 | 0.2 | 0.03 -Other | | 0.01055 | | | 0.07 - -Nlocal: 340 ave 340 max 340 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4628 ave 4628 max 4628 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 259250 ave 259250 max 259250 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1037000 -Ave neighs/atom = 762.5 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:15 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff deleted file mode 120000 index 0c35f80da1..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNC.tersoff +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNC.tersoff \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP deleted file mode 120000 index b970e23f95..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/BNCH.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNCH.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff deleted file mode 120000 index 0c35f80da1..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNC.tersoff \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP deleted file mode 120000 index 9a3bc96225..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNCH-old.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP deleted file mode 120000 index b970e23f95..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNCH.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo deleted file mode 120000 index 5d070dd3a4..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo deleted file mode 120000 index b98001a7fd..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.rebo +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/CH.rebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 deleted file mode 100644 index e5bce94ef4..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 +++ /dev/null @@ -1,171 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data gr_hBN_Cstack_2L_noH.data - orthogonal box = (0 0 0) to (44.583 42.9 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1440 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | membrane -mass 3 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -720 atoms in group membrane -group adsorbate type 3 -720 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * tersoff BNC.tersoff B N NULL # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range -pair_coeff 1 1 coul/shield 0.70 -pair_coeff 1 2 coul/shield 0.69498201415576216335 -pair_coeff 2 2 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair tersoff -compute 2 all pair ilp/graphene/hbn -compute 3 all pair coul/shield -variable REBO equal c_0 -variable Tersoff equal c_1 -variable EILP equal c_2 -variable Ecoul equal c_3 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 7 neighbor lists, perpetual/occasional/extra = 6 1 0 - (1) pair rebo, perpetual, skip from (3) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair tersoff, perpetual, skip from (6) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (3) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (4) pair coul/shield, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton/skip - stencil: none - bin: none - (5) compute group/group, occasional, copy from (7) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, copy from (3) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (7) neighbor class addition, perpetual, half/full from (6) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -10708.4531746010 -10764.2547791975 55.8016045965 -66.8250335416 -5401.7347845703 -5322.2780762734 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 - 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 - 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 - 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 - 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 - 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 - 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507737 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 - 700 -10708.1867253590 -10736.6143955088 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 - 800 -10708.1733385055 -10736.0277775931 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 - 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 - 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 -Loop time of 149.449 on 1 procs for 1000 steps with 1440 atoms - -Performance: 0.578 ns/day, 41.514 hours/ns, 6.691 timesteps/s -96.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 149.06 | 149.06 | 149.06 | 0.0 | 99.74 -Bond | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.068351 | 0.068351 | 0.068351 | 0.0 | 0.05 -Output | 0.25935 | 0.25935 | 0.25935 | 0.0 | 0.17 -Modify | 0.030915 | 0.030915 | 0.030915 | 0.0 | 0.02 -Other | | 0.02702 | | | 0.02 - -Nlocal: 1440 ave 1440 max 1440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8180 ave 8180 max 8180 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 140400 ave 140400 max 140400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 280800 ave 280800 max 280800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 280800 -Ave neighs/atom = 195 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:02:29 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 deleted file mode 100644 index 86e93369ff..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 +++ /dev/null @@ -1,171 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data gr_hBN_Cstack_2L_noH.data - orthogonal box = (0 0 0) to (44.583 42.9 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1440 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | membrane -mass 3 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -720 atoms in group membrane -group adsorbate type 3 -720 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * tersoff BNC.tersoff B N NULL # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range -pair_coeff 1 1 coul/shield 0.70 -pair_coeff 1 2 coul/shield 0.69498201415576216335 -pair_coeff 2 2 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair tersoff -compute 2 all pair ilp/graphene/hbn -compute 3 all pair coul/shield -variable REBO equal c_0 -variable Tersoff equal c_1 -variable EILP equal c_2 -variable Ecoul equal c_3 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 7 neighbor lists, perpetual/occasional/extra = 6 1 0 - (1) pair rebo, perpetual, skip from (3) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair tersoff, perpetual, skip from (6) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (3) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (4) pair coul/shield, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton/skip - stencil: none - bin: none - (5) compute group/group, occasional, copy from (7) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, copy from (3) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (7) neighbor class addition, perpetual, half/full from (6) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -10708.4531746011 -10764.2547791976 55.8016045965 -66.8250335415 -5401.7347845703 -5322.2780762735 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 - 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 - 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 - 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 - 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 - 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 - 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507736 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 - 700 -10708.1867253590 -10736.6143955089 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 - 800 -10708.1733385055 -10736.0277775930 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 - 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 - 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 -Loop time of 39.6206 on 4 procs for 1000 steps with 1440 atoms - -Performance: 2.181 ns/day, 11.006 hours/ns, 25.239 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 34.948 | 37.122 | 39.309 | 31.6 | 93.69 -Bond | 0.00046444 | 0.0005914 | 0.00089121 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.20131 | 2.3895 | 4.565 | 124.7 | 6.03 -Output | 0.069107 | 0.069157 | 0.069264 | 0.0 | 0.17 -Modify | 0.010056 | 0.010403 | 0.010688 | 0.3 | 0.03 -Other | | 0.02875 | | | 0.07 - -Nlocal: 360 ave 380 max 340 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 4716 ave 4736 max 4696 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 35100 ave 37050 max 33150 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 70200 ave 74100 max 66300 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 280800 -Ave neighs/atom = 195 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:39 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/gr_hBN_Cstack_2L_noH.data similarity index 100% rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data rename to examples/USER/misc/ilp_graphene_hbn/gr_hBN_Cstack_2L_noH.data diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data similarity index 100% rename from examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/hBN_AA_prime_stack_2L_noH.data rename to examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene similarity index 100% rename from examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene rename to examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN similarity index 91% rename from examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN rename to examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN index 0e02104d59..1cf982d8dc 100644 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/in.bilayer-hBN +++ b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN @@ -49,9 +49,8 @@ variable Erep equal c_2[2] # repulsive energy ############# Output ############### thermo 100 -thermo_style custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost error +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify lost warn ###### Run molecular dynamics ###### run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN b/examples/USER/misc/ilp_graphene_hbn/in.grhBN similarity index 96% rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN rename to examples/USER/misc/ilp_graphene_hbn/in.grhBN index 1ae1704dec..46c42e0d6d 100644 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN +++ b/examples/USER/misc/ilp_graphene_hbn/in.grhBN @@ -50,8 +50,7 @@ variable Ecoul equal c_3 ############# Output ############## thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp -thermo_modify line one format float %.10f +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp ###### Run molecular dynamics ###### run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn index da813b3d10..9b122e194e 100644 --- a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn +++ b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn @@ -32,14 +32,6 @@ neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - #### Simulation settings #### timestep 0.001 #velocity adsorbate create 300.0 12345 @@ -51,19 +43,16 @@ compute 1 all pair coul/shield ecoul compute 2 all pair ilp/graphene/hbn variable Tersoff equal c_0 variable Ecoul equal c_1 -variable EILP equal c_2 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub +variable ILP equal c_2 +variable Evdw equal c_2[1] +variable Erep equal c_2[2] ############################ # Output thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore +thermo_style custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp +thermo_modify lost warn #ignore #dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu #dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 deleted file mode 100644 index fc10948f9a..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 +++ /dev/null @@ -1,168 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data hBN_AB_stack_2L_noH_equi_300K.data - orthogonal box = (0 0 0) to (43.38 42.5773 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate -mass 3 10.8110 # boron mass (g/mole) | membrane -mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -680 atoms in group membrane -group adsorbate type 3 4 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 -#################################################################### -pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range -pair_coeff 1 3 coul/shield 0.70 -pair_coeff 1 4 coul/shield 0.69498201415576216335 -pair_coeff 2 3 coul/shield 0.69498201415576216335 -pair_coeff 2 4 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair tersoff -compute 1 all pair coul/shield ecoul -compute 2 all pair ilp/graphene/hbn -variable Tersoff equal c_0 -variable Ecoul equal c_1 -variable EILP equal c_2 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 6 neighbor lists, perpetual/occasional/extra = 5 1 0 - (1) pair tersoff, perpetual, skip from (5) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (3) pair coul/shield, perpetual, skip from (6) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (4) compute group/group, occasional, copy from (6) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (5) neighbor class addition, perpetual, copy from (2) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, half/full from (5) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 57.85 | 57.85 | 57.85 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] - 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 - 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 - 200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 - 300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 - 400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 - 500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 - 600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 - 700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 - 800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 - 900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 - 1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 -Loop time of 202.063 on 1 procs for 1000 steps with 1360 atoms - -Performance: 0.428 ns/day, 56.129 hours/ns, 4.949 timesteps/s -91.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 201.4 | 201.4 | 201.4 | 0.0 | 99.67 -Bond | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.086005 | 0.086005 | 0.086005 | 0.0 | 0.04 -Output | 0.50438 | 0.50438 | 0.50438 | 0.0 | 0.25 -Modify | 0.038846 | 0.038846 | 0.038846 | 0.0 | 0.02 -Other | | 0.03093 | | | 0.02 - -Nlocal: 1360 ave 1360 max 1360 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7840 ave 7840 max 7840 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 249628 ave 249628 max 249628 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 253390 ave 253390 max 253390 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 253390 -Ave neighs/atom = 186.316 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:03:22 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 deleted file mode 100644 index 5cd3518918..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 +++ /dev/null @@ -1,168 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data hBN_AB_stack_2L_noH_equi_300K.data - orthogonal box = (0 0 0) to (43.38 42.5773 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate -mass 3 10.8110 # boron mass (g/mole) | membrane -mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -680 atoms in group membrane -group adsorbate type 3 4 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 -#################################################################### -pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range -pair_coeff 1 3 coul/shield 0.70 -pair_coeff 1 4 coul/shield 0.69498201415576216335 -pair_coeff 2 3 coul/shield 0.69498201415576216335 -pair_coeff 2 4 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair tersoff -compute 1 all pair coul/shield ecoul -compute 2 all pair ilp/graphene/hbn -variable Tersoff equal c_0 -variable Ecoul equal c_1 -variable EILP equal c_2 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 6 neighbor lists, perpetual/occasional/extra = 5 1 0 - (1) pair tersoff, perpetual, skip from (5) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (3) pair coul/shield, perpetual, skip from (6) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (4) compute group/group, occasional, copy from (6) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (5) neighbor class addition, perpetual, copy from (2) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, half/full from (5) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 30.63 | 30.63 | 30.64 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] - 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 - 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 - 200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 - 300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 - 400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 - 500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 - 600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 - 700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 - 800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 - 900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 - 1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 -Loop time of 53.3155 on 4 procs for 1000 steps with 1360 atoms - -Performance: 1.621 ns/day, 14.810 hours/ns, 18.756 timesteps/s -97.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 49.475 | 50.978 | 52.988 | 18.0 | 95.62 -Bond | 0.00045061 | 0.00066602 | 0.00086665 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.16491 | 2.1759 | 3.679 | 87.0 | 4.08 -Output | 0.11871 | 0.11882 | 0.11911 | 0.0 | 0.22 -Modify | 0.012956 | 0.013504 | 0.01387 | 0.3 | 0.03 -Other | | 0.02828 | | | 0.05 - -Nlocal: 340 ave 346 max 336 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Nghost: 4537.5 ave 4540 max 4534 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 62407 ave 62413 max 62402 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -FullNghs: 63347.5 ave 65585 max 61866 min -Histogram: 1 1 0 1 0 0 0 0 0 1 - -Total # of neighbors = 253926 -Ave neighs/atom = 186.71 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:53 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 new file mode 100644 index 0000000000..df3a7b70ab --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 @@ -0,0 +1,127 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000290871 secs + read_data CPU = 0.00159073 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes +Step TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp + 0 -10037.285 -10089.985 52.699361 -10057.189 -32.795185 43.640104 -76.435288 300 + 100 -10037.034 -10064.765 27.73131 -10032.181 -32.58421 34.730868 -67.315078 157.86516 + 200 -10036.963 -10061.144 24.18111 -10028.856 -32.288132 28.179936 -60.468068 137.65505 + 300 -10037.003 -10063.5 26.496726 -10030.823 -32.677105 34.923849 -67.600954 150.83708 + 400 -10037.032 -10064.389 27.356526 -10031.853 -32.535415 44.242347 -76.777762 155.73164 + 500 -10037.023 -10064.114 27.090279 -10031.431 -32.682418 37.229232 -69.91165 154.21598 + 600 -10037.003 -10063.657 26.653718 -10031.327 -32.329664 28.509073 -60.838737 151.73078 + 700 -10037.004 -10063.35 26.345697 -10030.801 -32.549231 32.564686 -65.113917 149.97732 + 800 -10037.025 -10064.219 27.194765 -10031.766 -32.453653 43.381557 -75.83521 154.81078 + 900 -10037.028 -10064.668 27.639127 -10032.167 -32.500121 39.99345 -72.493571 157.34039 + 1000 -10037.003 -10063.662 26.658825 -10031.337 -32.325053 29.573578 -61.898631 151.75986 +Loop time of 149.887 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.576 ns/day, 41.635 hours/ns, 6.672 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 | 149.75 | 149.75 | 149.75 | 0.0 | 99.91 +Bond | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.086328 | 0.086328 | 0.086328 | 0.0 | 0.06 +Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 +Modify | 0.028636 | 0.028636 | 0.028636 | 0.0 | 0.02 +Other | | 0.01708 | | | 0.01 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.037e+06 ave 1.037e+06 max 1.037e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:30 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 new file mode 100644 index 0000000000..9ecc05ce6d --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000157118 secs + read_data CPU = 0.00145698 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.879 | 9.879 | 9.879 Mbytes +Step TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp + 0 -10037.285 -10089.985 52.699361 -10057.189 -32.795185 43.640104 -76.435288 300 + 100 -10037.034 -10064.765 27.73131 -10032.181 -32.58421 34.730868 -67.315078 157.86516 + 200 -10036.963 -10061.144 24.18111 -10028.856 -32.288132 28.179936 -60.468068 137.65505 + 300 -10037.003 -10063.5 26.496726 -10030.823 -32.677105 34.923849 -67.600954 150.83708 + 400 -10037.032 -10064.389 27.356526 -10031.853 -32.535415 44.242347 -76.777762 155.73164 + 500 -10037.023 -10064.114 27.090279 -10031.431 -32.682418 37.229232 -69.91165 154.21598 + 600 -10037.003 -10063.657 26.653718 -10031.327 -32.329664 28.509073 -60.838737 151.73078 + 700 -10037.004 -10063.35 26.345697 -10030.801 -32.549231 32.564686 -65.113917 149.97732 + 800 -10037.025 -10064.219 27.194765 -10031.766 -32.453653 43.381557 -75.83521 154.81078 + 900 -10037.028 -10064.668 27.639127 -10032.167 -32.500121 39.99345 -72.493571 157.34039 + 1000 -10037.003 -10063.662 26.658825 -10031.337 -32.325053 29.573578 -61.898631 151.75986 +Loop time of 44.6551 on 4 procs for 1000 steps with 1360 atoms + +Performance: 1.935 ns/day, 12.404 hours/ns, 22.394 timesteps/s +93.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 40.304 | 41.221 | 41.998 | 9.5 | 92.31 +Bond | 0.00027633 | 0.00029379 | 0.00031424 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.5678 | 3.3334 | 4.2403 | 32.9 | 7.46 +Output | 0.0051446 | 0.0054518 | 0.0059683 | 0.4 | 0.01 +Modify | 0.0088317 | 0.009002 | 0.0090654 | 0.1 | 0.02 +Other | | 0.08586 | | | 0.19 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4628 ave 4628 max 4628 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259250 ave 259250 max 259250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:44 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1 similarity index 56% rename from examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 rename to examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1 index abebb8df27..c5c6e94f15 100644 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.1 +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (5 Jun 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) +LAMMPS (31 Jul 2019) using 1 OpenMP thread(s) per MPI task # Initialization units metal @@ -20,8 +19,8 @@ read_data hBN_AA_prime_stack_2L_noH.data 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000162885 secs - read_data CPU = 0.00152144 secs + special bonds CPU = 0.000375509 secs + read_data CPU = 0.00181293 secs mass 1 10.8110 # boron mass (g/mole) | membrane mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate mass 3 10.8110 # boron mass (g/mole) | membrane @@ -65,9 +64,8 @@ variable Erep equal c_2[2] # repulsive energy ############# Output ############### thermo 100 -thermo_style custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost error +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify lost warn ###### Run molecular dynamics ###### run 1000 @@ -98,34 +96,34 @@ Neighbor list info ... pair build: halffull/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 39.16 | 39.16 | 39.16 Mbytes -Step CPU TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp - 0 0.0000000000 -10193.1380848266 -10245.8374459431 52.6993611165 -77.5570687695 -10208.7302118650 -36.7764829084 40.7805858612 -77.5570687695 -0.3307511697 300.0000000000 - 100 6.7965245070 -10192.8138221665 -10215.1933919318 22.3795697653 -80.9976194405 -10177.8775571602 -36.9677356248 44.0298838157 -80.9976194405 -0.3480991468 127.3994748197 - 200 13.6121753111 -10192.9217984546 -10221.8066529747 28.8848545200 -86.3703194681 -10184.2512197444 -37.1689855905 49.2013338776 -86.3703194681 -0.3864476398 164.4319052911 - 300 20.4697002331 -10192.8780091121 -10219.0294731325 26.1514640204 -83.0639240055 -10182.3487520151 -36.3041195435 46.7598044620 -83.0639240055 -0.3766015739 148.8716189324 - 400 27.2477328760 -10192.8915023008 -10218.8337311224 25.9422288216 -78.3942416895 -10181.3978178066 -37.1109676261 41.2832740634 -78.3942416895 -0.3249456897 147.6805122794 - 500 34.0398510781 -10192.9091924320 -10221.3314056924 28.4222132604 -81.7685306349 -10184.0302799036 -36.9462261394 44.8223044955 -81.7685306349 -0.3548996493 161.7982419039 - 600 40.8147194131 -10192.8859685989 -10219.3709182378 26.4849496389 -86.2783346104 -10182.6694059460 -36.2951497597 49.9831848507 -86.2783346104 -0.4063625321 150.7700420526 - 700 47.6096971680 -10192.9015812429 -10220.9496893393 28.0481080963 -82.2887300963 -10183.2081700333 -37.3937397296 44.8949903667 -82.2887300963 -0.3477795764 159.6685851711 - 800 54.4165411390 -10192.8798040842 -10218.5099898620 25.6301857778 -78.0110194568 -10181.4267315419 -36.7542088970 41.2568105599 -78.0110194568 -0.3290494232 145.9041546318 - 900 61.2580328170 -10192.8940657565 -10220.5595028458 27.6654370893 -82.4743793723 -10183.8013123118 -36.3811572492 46.0932221231 -82.4743793723 -0.3770332848 157.4901659330 - 1000 68.0452993071 -10192.8973362869 -10219.0104657947 26.1131295079 -87.1256831340 -10181.2524878789 -37.3618984004 49.7637847337 -87.1256831340 -0.3960795154 148.6533932553 -Loop time of 68.0453 on 1 procs for 1000 steps with 1360 atoms +Per MPI rank memory allocation (min/avg/max) = 35.9 | 35.9 | 35.9 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10193.138 -10245.837 52.699361 -77.557069 -10208.73 -36.776483 40.780586 -77.557069 -0.33075117 300 + 100 -10192.814 -10215.193 22.37957 -80.997619 -10177.878 -36.967736 44.029884 -80.997619 -0.34809915 127.39947 + 200 -10192.922 -10221.807 28.884855 -86.370319 -10184.251 -37.168986 49.201334 -86.370319 -0.38644764 164.43191 + 300 -10192.878 -10219.029 26.151464 -83.063924 -10182.349 -36.30412 46.759804 -83.063924 -0.37660157 148.87162 + 400 -10192.892 -10218.834 25.942229 -78.394242 -10181.398 -37.110968 41.283274 -78.394242 -0.32494569 147.68051 + 500 -10192.909 -10221.331 28.422213 -81.768531 -10184.03 -36.946226 44.822304 -81.768531 -0.35489965 161.79824 + 600 -10192.886 -10219.371 26.48495 -86.278335 -10182.669 -36.29515 49.983185 -86.278335 -0.40636253 150.77004 + 700 -10192.902 -10220.95 28.048108 -82.28873 -10183.208 -37.39374 44.89499 -82.28873 -0.34777958 159.66859 + 800 -10192.88 -10218.51 25.630186 -78.011019 -10181.427 -36.754209 41.256811 -78.011019 -0.32904942 145.90415 + 900 -10192.894 -10220.56 27.665437 -82.474379 -10183.801 -36.381157 46.093222 -82.474379 -0.37703328 157.49017 + 1000 -10192.897 -10219.01 26.11313 -87.125683 -10181.252 -37.361898 49.763785 -87.125683 -0.39607952 148.65339 +Loop time of 211.527 on 1 procs for 1000 steps with 1360 atoms -Performance: 1.270 ns/day, 18.901 hours/ns, 14.696 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.408 ns/day, 58.757 hours/ns, 4.728 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 | 67.995 | 67.995 | 67.995 | 0.0 | 99.93 -Bond | 0.00047219 | 0.00047219 | 0.00047219 | 0.0 | 0.00 +Pair | 211.4 | 211.4 | 211.4 | 0.0 | 99.94 +Bond | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.030427 | 0.030427 | 0.030427 | 0.0 | 0.04 -Output | 0.000568 | 0.000568 | 0.000568 | 0.0 | 0.00 -Modify | 0.0089312 | 0.0089312 | 0.0089312 | 0.0 | 0.01 -Other | | 0.01005 | | | 0.01 +Comm | 0.082034 | 0.082034 | 0.082034 | 0.0 | 0.04 +Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 +Modify | 0.027928 | 0.027928 | 0.027928 | 0.0 | 0.01 +Other | | 0.0159 | | | 0.01 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -141,4 +139,4 @@ Ave neighs/atom = 739 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:01:08 +Total wall time: 0:03:31 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4 similarity index 56% rename from examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 rename to examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4 index 8ad5875282..7a0b7a269b 100644 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-hBN/log.5Jun19.bilayer_hBN.icc.4 +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (5 Jun 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) +LAMMPS (31 Jul 2019) using 1 OpenMP thread(s) per MPI task # Initialization units metal @@ -20,8 +19,8 @@ read_data hBN_AA_prime_stack_2L_noH.data 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.00013403 secs - read_data CPU = 0.00236647 secs + special bonds CPU = 0.000224352 secs + read_data CPU = 0.00160909 secs mass 1 10.8110 # boron mass (g/mole) | membrane mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate mass 3 10.8110 # boron mass (g/mole) | membrane @@ -65,9 +64,8 @@ variable Erep equal c_2[2] # repulsive energy ############# Output ############### thermo 100 -thermo_style custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost error +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify lost warn ###### Run molecular dynamics ###### run 1000 @@ -98,34 +96,34 @@ Neighbor list info ... pair build: halffull/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 20.72 | 20.72 | 20.72 Mbytes -Step CPU TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp - 0 0.0000000000 -10193.1380848270 -10245.8374459435 52.6993611165 -77.5570687695 -10208.7302118654 -36.7764829083 40.7805858612 -77.5570687695 -0.3307511697 300.0000000000 - 100 2.1550989150 -10192.8138221665 -10215.1933919317 22.3795697653 -80.9976194405 -10177.8775571601 -36.9677356248 44.0298838158 -80.9976194405 -0.3480991468 127.3994748197 - 200 4.3479236889 -10192.9217984546 -10221.8066529746 28.8848545200 -86.3703194681 -10184.2512197444 -37.1689855904 49.2013338777 -86.3703194681 -0.3864476398 164.4319052911 - 300 6.5410459590 -10192.8780091121 -10219.0294731324 26.1514640204 -83.0639240055 -10182.3487520151 -36.3041195435 46.7598044620 -83.0639240055 -0.3766015739 148.8716189324 - 400 8.7036962360 -10192.8915023008 -10218.8337311224 25.9422288216 -78.3942416895 -10181.3978178066 -37.1109676261 41.2832740634 -78.3942416895 -0.3249456897 147.6805122794 - 500 10.8535934120 -10192.9091924320 -10221.3314056923 28.4222132604 -81.7685306349 -10184.0302799036 -36.9462261394 44.8223044955 -81.7685306349 -0.3548996493 161.7982419039 - 600 12.9922130840 -10192.8859685988 -10219.3709182377 26.4849496389 -86.2783346104 -10182.6694059459 -36.2951497597 49.9831848507 -86.2783346104 -0.4063625321 150.7700420526 - 700 15.1486390879 -10192.9015812430 -10220.9496893393 28.0481080963 -82.2887300963 -10183.2081700333 -37.3937397295 44.8949903668 -82.2887300963 -0.3477795764 159.6685851711 - 800 17.3069961029 -10192.8798040842 -10218.5099898620 25.6301857778 -78.0110194568 -10181.4267315419 -36.7542088969 41.2568105599 -78.0110194568 -0.3290494232 145.9041546318 - 900 19.4832645269 -10192.8940657564 -10220.5595028457 27.6654370893 -82.4743793723 -10183.8013123118 -36.3811572492 46.0932221231 -82.4743793723 -0.3770332848 157.4901659330 - 1000 21.6507079899 -10192.8973362868 -10219.0104657947 26.1131295079 -87.1256831340 -10181.2524878789 -37.3618984003 49.7637847337 -87.1256831340 -0.3960795154 148.6533932553 -Loop time of 21.6507 on 4 procs for 1000 steps with 1360 atoms +Per MPI rank memory allocation (min/avg/max) = 18.99 | 18.99 | 18.99 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10193.138 -10245.837 52.699361 -77.557069 -10208.73 -36.776483 40.780586 -77.557069 -0.33075117 300 + 100 -10192.814 -10215.193 22.37957 -80.997619 -10177.878 -36.967736 44.029884 -80.997619 -0.34809915 127.39947 + 200 -10192.922 -10221.807 28.884855 -86.370319 -10184.251 -37.168986 49.201334 -86.370319 -0.38644764 164.43191 + 300 -10192.878 -10219.029 26.151464 -83.063924 -10182.349 -36.30412 46.759804 -83.063924 -0.37660157 148.87162 + 400 -10192.892 -10218.834 25.942229 -78.394242 -10181.398 -37.110968 41.283274 -78.394242 -0.32494569 147.68051 + 500 -10192.909 -10221.331 28.422213 -81.768531 -10184.03 -36.946226 44.822304 -81.768531 -0.35489965 161.79824 + 600 -10192.886 -10219.371 26.48495 -86.278335 -10182.669 -36.29515 49.983185 -86.278335 -0.40636253 150.77004 + 700 -10192.902 -10220.95 28.048108 -82.28873 -10183.208 -37.39374 44.89499 -82.28873 -0.34777958 159.66859 + 800 -10192.88 -10218.51 25.630186 -78.011019 -10181.427 -36.754209 41.256811 -78.011019 -0.32904942 145.90415 + 900 -10192.894 -10220.56 27.665437 -82.474379 -10183.801 -36.381157 46.093222 -82.474379 -0.37703328 157.49017 + 1000 -10192.897 -10219.01 26.11313 -87.125683 -10181.252 -37.361898 49.763785 -87.125683 -0.39607952 148.65339 +Loop time of 68.3631 on 4 procs for 1000 steps with 1360 atoms -Performance: 3.991 ns/day, 6.014 hours/ns, 46.188 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 1.264 ns/day, 18.990 hours/ns, 14.628 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 20.152 | 20.681 | 21.202 | 8.2 | 95.52 -Bond | 0.00039643 | 0.00043971 | 0.00048381 | 0.0 | 0.00 +Pair | 64.58 | 66.38 | 67.402 | 13.2 | 97.10 +Bond | 0.0001719 | 0.00021869 | 0.00024033 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.43171 | 0.9526 | 1.482 | 38.2 | 4.40 -Output | 0.00028839 | 0.00037988 | 0.00064771 | 0.0 | 0.00 -Modify | 0.0046368 | 0.0047831 | 0.0050183 | 0.2 | 0.02 -Other | | 0.01106 | | | 0.05 +Comm | 0.93767 | 1.9601 | 3.76 | 77.0 | 2.87 +Output | 0.00033593 | 0.00061601 | 0.0014501 | 0.0 | 0.00 +Modify | 0.0085733 | 0.0089303 | 0.0093236 | 0.4 | 0.01 +Other | | 0.01285 | | | 0.02 Nlocal: 340 ave 340 max 340 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -141,4 +139,4 @@ Ave neighs/atom = 739 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:21 +Total wall time: 0:01:08 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1 similarity index 60% rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1 rename to examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1 index 65e32502f0..f9f1dedff6 100644 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.1 +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (5 Jun 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) +LAMMPS (31 Jul 2019) using 1 OpenMP thread(s) per MPI task # Initialization units metal @@ -20,8 +19,8 @@ read_data gr_hBN_Cstack_2L_noH.data 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000152684 secs - read_data CPU = 0.00139584 secs + special bonds CPU = 0.000282049 secs + read_data CPU = 0.00159025 secs mass 1 10.8110 # boron mass (g/mole) | membrane mass 2 14.0067 # nitrogen mass (g/mole) | membrane mass 3 12.0107 # carbon mass (g/mole) | adsorbate @@ -68,7 +67,6 @@ variable Ecoul equal c_3 ############# Output ############## thermo 100 thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp -thermo_modify line one format float %.10f ###### Run molecular dynamics ###### run 1000 @@ -109,34 +107,34 @@ Neighbor list info ... pair build: halffull/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes +Per MPI rank memory allocation (min/avg/max) = 22.52 | 22.52 | 22.52 Mbytes Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp - 0 -10707.2836653377 -10763.0852699342 55.8016045965 -75.2477261362 -5401.7347845703 -5322.2780768034 -39.0724085605 36.1753175757 -75.2477261362 0.0000000000 300.0000000000 - 100 -10707.0738132278 -10737.1273434298 30.0535302020 -73.2173218622 -5389.9568321958 -5309.2004092412 -37.9701019928 35.2472198694 -73.2173218622 0.0000000000 161.5734731251 - 200 -10707.0160305531 -10734.9317906949 27.9157601418 -71.6030968581 -5389.1293717071 -5307.7455440517 -38.0568749361 33.5462219220 -71.6030968581 0.0000000000 150.0804162013 - 300 -10707.0133459577 -10734.9870508108 27.9737048532 -75.0821335395 -5388.9196081501 -5308.1164952096 -37.9509474511 37.1311860884 -75.0821335395 0.0000000000 150.3919379493 - 400 -10707.0118845924 -10735.4980560195 28.4861714271 -76.3398711857 -5389.1656629670 -5308.1529507210 -38.1794423315 38.1604288542 -76.3398711857 0.0000000000 153.1470553564 - 500 -10707.0073064907 -10734.6814074933 27.6741010026 -73.3123544614 -5388.7261058688 -5307.7383573628 -38.2169442617 35.0954101998 -73.3123544614 0.0000000000 148.7812108775 - 600 -10707.0179599067 -10735.8330915547 28.8151316481 -71.9277634955 -5389.0797599186 -5308.5959984739 -38.1573331622 33.7704303333 -71.9277634955 0.0000000000 154.9156078382 - 700 -10707.0202991119 -10735.6556762202 28.6353771083 -74.6793707186 -5389.2970704981 -5308.1866033124 -38.1720024097 36.5073683089 -74.6793707186 0.0000000000 153.9492133711 - 800 -10707.0042706783 -10734.3516957279 27.3474250495 -76.3712879764 -5388.5923210533 -5307.7206382682 -38.0387364064 38.3325515700 -76.3712879764 0.0000000000 147.0249390530 - 900 -10707.0144790011 -10735.8318835748 28.8174045738 -73.6993318112 -5388.9674133804 -5308.7963924816 -38.0680777128 35.6312540984 -73.6993318112 0.0000000000 154.9278275177 - 1000 -10706.9953891527 -10733.5615396283 26.5661504756 -71.4398677888 -5388.0186485439 -5307.4414386685 -38.1014524159 33.3384153730 -71.4398677888 0.0000000000 142.8246589021 -Loop time of 55.1175 on 1 procs for 1000 steps with 1440 atoms + 0 -10707.284 -10763.085 55.801605 -75.247726 -5401.7348 -5322.2781 -39.072409 36.175318 -75.247726 0 300 + 100 -10707.074 -10737.127 30.05353 -73.217322 -5389.9568 -5309.2004 -37.970102 35.24722 -73.217322 0 161.57347 + 200 -10707.016 -10734.932 27.91576 -71.603097 -5389.1294 -5307.7455 -38.056875 33.546222 -71.603097 0 150.08042 + 300 -10707.013 -10734.987 27.973705 -75.082134 -5388.9196 -5308.1165 -37.950947 37.131186 -75.082134 0 150.39194 + 400 -10707.012 -10735.498 28.486171 -76.339871 -5389.1657 -5308.153 -38.179442 38.160429 -76.339871 0 153.14706 + 500 -10707.007 -10734.681 27.674101 -73.312354 -5388.7261 -5307.7384 -38.216944 35.09541 -73.312354 0 148.78121 + 600 -10707.018 -10735.833 28.815132 -71.927763 -5389.0798 -5308.596 -38.157333 33.77043 -71.927763 0 154.91561 + 700 -10707.02 -10735.656 28.635377 -74.679371 -5389.2971 -5308.1866 -38.172002 36.507368 -74.679371 0 153.94921 + 800 -10707.004 -10734.352 27.347425 -76.371288 -5388.5923 -5307.7206 -38.038736 38.332552 -76.371288 0 147.02494 + 900 -10707.014 -10735.832 28.817405 -73.699332 -5388.9674 -5308.7964 -38.068078 35.631254 -73.699332 0 154.92783 + 1000 -10706.995 -10733.562 26.56615 -71.439868 -5388.0186 -5307.4414 -38.101452 33.338415 -71.439868 0 142.82466 +Loop time of 152.66 on 1 procs for 1000 steps with 1440 atoms -Performance: 1.568 ns/day, 15.310 hours/ns, 18.143 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.566 ns/day, 42.406 hours/ns, 6.550 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 | 55.062 | 55.062 | 55.062 | 0.0 | 99.90 -Bond | 0.00046717 | 0.00046717 | 0.00046717 | 0.0 | 0.00 +Pair | 152.52 | 152.52 | 152.52 | 0.0 | 99.91 +Bond | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.034313 | 0.034313 | 0.034313 | 0.0 | 0.06 -Output | 0.00034028 | 0.00034028 | 0.00034028 | 0.0 | 0.00 -Modify | 0.010012 | 0.010012 | 0.010012 | 0.0 | 0.02 -Other | | 0.01061 | | | 0.02 +Comm | 0.087147 | 0.087147 | 0.087147 | 0.0 | 0.06 +Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 +Modify | 0.029972 | 0.029972 | 0.029972 | 0.0 | 0.02 +Other | | 0.02057 | | | 0.01 Nlocal: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -152,4 +150,4 @@ Ave neighs/atom = 195 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:55 +Total wall time: 0:02:32 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4 similarity index 60% rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4 rename to examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4 index 9ea23fb6e3..a7b97a81b7 100644 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.5Jun19.grhBN.icc.4 +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (5 Jun 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) +LAMMPS (31 Jul 2019) using 1 OpenMP thread(s) per MPI task # Initialization units metal @@ -20,8 +19,8 @@ read_data gr_hBN_Cstack_2L_noH.data 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000148868 secs - read_data CPU = 0.00332732 secs + special bonds CPU = 0.00012207 secs + read_data CPU = 0.00357461 secs mass 1 10.8110 # boron mass (g/mole) | membrane mass 2 14.0067 # nitrogen mass (g/mole) | membrane mass 3 12.0107 # carbon mass (g/mole) | adsorbate @@ -68,7 +67,6 @@ variable Ecoul equal c_3 ############# Output ############## thermo 100 thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp -thermo_modify line one format float %.10f ###### Run molecular dynamics ###### run 1000 @@ -109,34 +107,34 @@ Neighbor list info ... pair build: halffull/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes +Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp - 0 -10707.2836653376 -10763.0852699341 55.8016045965 -75.2477261361 -5401.7347845703 -5322.2780768034 -39.0724085604 36.1753175757 -75.2477261361 0.0000000000 300.0000000000 - 100 -10707.0738132277 -10737.1273434298 30.0535302020 -73.2173218622 -5389.9568321958 -5309.2004092412 -37.9701019928 35.2472198694 -73.2173218622 0.0000000000 161.5734731251 - 200 -10707.0160305531 -10734.9317906949 27.9157601418 -71.6030968581 -5389.1293717071 -5307.7455440517 -38.0568749361 33.5462219220 -71.6030968581 0.0000000000 150.0804162013 - 300 -10707.0133459576 -10734.9870508108 27.9737048532 -75.0821335395 -5388.9196081501 -5308.1164952096 -37.9509474511 37.1311860885 -75.0821335395 0.0000000000 150.3919379493 - 400 -10707.0118845923 -10735.4980560194 28.4861714271 -76.3398711857 -5389.1656629669 -5308.1529507210 -38.1794423315 38.1604288542 -76.3398711857 0.0000000000 153.1470553564 - 500 -10707.0073064907 -10734.6814074932 27.6741010026 -73.3123544614 -5388.7261058688 -5307.7383573628 -38.2169442616 35.0954101998 -73.3123544614 0.0000000000 148.7812108775 - 600 -10707.0179599066 -10735.8330915547 28.8151316481 -71.9277634955 -5389.0797599186 -5308.5959984739 -38.1573331622 33.7704303333 -71.9277634955 0.0000000000 154.9156078382 - 700 -10707.0202991119 -10735.6556762202 28.6353771083 -74.6793707186 -5389.2970704981 -5308.1866033124 -38.1720024097 36.5073683089 -74.6793707186 0.0000000000 153.9492133711 - 800 -10707.0042706783 -10734.3516957278 27.3474250495 -76.3712879764 -5388.5923210533 -5307.7206382682 -38.0387364063 38.3325515701 -76.3712879764 0.0000000000 147.0249390530 - 900 -10707.0144790010 -10735.8318835748 28.8174045738 -73.6993318112 -5388.9674133804 -5308.7963924816 -38.0680777128 35.6312540984 -73.6993318112 0.0000000000 154.9278275177 - 1000 -10706.9953891527 -10733.5615396283 26.5661504756 -71.4398677888 -5388.0186485439 -5307.4414386685 -38.1014524158 33.3384153730 -71.4398677888 0.0000000000 142.8246589021 -Loop time of 15.7325 on 4 procs for 1000 steps with 1440 atoms + 0 -10707.284 -10763.085 55.801605 -75.247726 -5401.7348 -5322.2781 -39.072409 36.175318 -75.247726 0 300 + 100 -10707.074 -10737.127 30.05353 -73.217322 -5389.9568 -5309.2004 -37.970102 35.24722 -73.217322 0 161.57347 + 200 -10707.016 -10734.932 27.91576 -71.603097 -5389.1294 -5307.7455 -38.056875 33.546222 -71.603097 0 150.08042 + 300 -10707.013 -10734.987 27.973705 -75.082134 -5388.9196 -5308.1165 -37.950947 37.131186 -75.082134 0 150.39194 + 400 -10707.012 -10735.498 28.486171 -76.339871 -5389.1657 -5308.153 -38.179442 38.160429 -76.339871 0 153.14706 + 500 -10707.007 -10734.681 27.674101 -73.312354 -5388.7261 -5307.7384 -38.216944 35.09541 -73.312354 0 148.78121 + 600 -10707.018 -10735.833 28.815132 -71.927763 -5389.0798 -5308.596 -38.157333 33.77043 -71.927763 0 154.91561 + 700 -10707.02 -10735.656 28.635377 -74.679371 -5389.2971 -5308.1866 -38.172002 36.507368 -74.679371 0 153.94921 + 800 -10707.004 -10734.352 27.347425 -76.371288 -5388.5923 -5307.7206 -38.038736 38.332552 -76.371288 0 147.02494 + 900 -10707.014 -10735.832 28.817405 -73.699332 -5388.9674 -5308.7964 -38.068078 35.631254 -73.699332 0 154.92783 + 1000 -10706.995 -10733.562 26.56615 -71.439868 -5388.0186 -5307.4414 -38.101452 33.338415 -71.439868 0 142.82466 +Loop time of 54.095 on 4 procs for 1000 steps with 1440 atoms -Performance: 5.492 ns/day, 4.370 hours/ns, 63.563 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 1.597 ns/day, 15.026 hours/ns, 18.486 timesteps/s +84.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 13.905 | 14.645 | 15.391 | 14.5 | 93.08 -Bond | 0.00029796 | 0.00040495 | 0.00046212 | 0.0 | 0.00 +Pair | 42.138 | 45.531 | 49.106 | 42.0 | 84.17 +Bond | 0.0003159 | 0.00037384 | 0.000489 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.3261 | 1.0722 | 1.8116 | 53.4 | 6.82 -Output | 0.00028242 | 0.00030932 | 0.00037515 | 0.0 | 0.00 -Modify | 0.0046079 | 0.0047365 | 0.0048651 | 0.2 | 0.03 -Other | | 0.01031 | | | 0.07 +Comm | 4.71 | 8.2803 | 11.682 | 98.3 | 15.31 +Output | 0.0021999 | 0.0055975 | 0.013382 | 6.0 | 0.01 +Modify | 0.0092845 | 0.010981 | 0.012538 | 1.3 | 0.02 +Other | | 0.2673 | | | 0.49 Nlocal: 360 ave 380 max 340 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -152,4 +150,4 @@ Ave neighs/atom = 195 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:15 +Total wall time: 0:00:54 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 new file mode 100644 index 0000000000..1845c2e54d --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AB_stack_2L_noH_equi_300K.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000251532 secs + read_data CPU = 0.00451231 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +680 atoms in group membrane +group adsorbate type 3 4 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 +variable Ecoul equal c_1 +variable ILP equal c_2 +variable Evdw equal c_2[1] +variable Erep equal c_2[2] + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp +thermo_modify lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair tersoff, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (5) neighbor class addition, perpetual, half/full from (4) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 54.59 | 54.59 | 54.59 Mbytes +Step TotEng PotEng KinEng v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw Temp + 0 -5114.6628 -5127.8586 13.195828 -5091.4121 -36.083114 -0.36343598 38.918674 -75.001787 75.119474 + 100 -5114.6621 -5127.6958 13.033777 -5091.2408 -36.09276 -0.36228286 38.769906 -74.862666 74.196973 + 200 -5114.6631 -5127.5945 12.93145 -5091.1508 -36.086669 -0.35708801 38.20076 -74.287429 73.614462 + 300 -5114.6694 -5128.3286 13.65924 -5091.8646 -36.110786 -0.35328159 37.758284 -73.86907 77.757528 + 400 -5114.6614 -5127.6424 12.980975 -5091.2348 -36.049634 -0.35794328 38.247252 -74.296886 73.896389 + 500 -5114.66 -5127.4098 12.749794 -5090.9285 -36.119571 -0.36174976 38.745548 -74.865119 72.580351 + 600 -5114.6673 -5128.0913 13.424021 -5091.6339 -36.09384 -0.36356991 38.927401 -75.021241 76.418503 + 700 -5114.661 -5127.7467 13.085707 -5091.2811 -36.106639 -0.35892399 38.332616 -74.439255 74.492596 + 800 -5114.6623 -5128.013 13.350778 -5091.5694 -36.089718 -0.35392503 37.851602 -73.94132 76.001554 + 900 -5114.6675 -5128.1497 13.482146 -5091.6704 -36.124679 -0.35462869 37.885183 -74.009861 76.749392 + 1000 -5114.6683 -5128.3365 13.668146 -5091.937 -36.037596 -0.36184347 38.709718 -74.747314 77.808228 +Loop time of 207.028 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.417 ns/day, 57.508 hours/ns, 4.830 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 | 206.9 | 206.9 | 206.9 | 0.0 | 99.94 +Bond | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.081397 | 0.081397 | 0.081397 | 0.0 | 0.04 +Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 +Modify | 0.033408 | 0.033408 | 0.033408 | 0.0 | 0.02 +Other | | 0.01615 | | | 0.01 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7840 ave 7840 max 7840 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 249628 ave 249628 max 249628 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 253390 ave 253390 max 253390 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 253390 +Ave neighs/atom = 186.316 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:03:27 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 new file mode 100644 index 0000000000..ec2a8443a4 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AB_stack_2L_noH_equi_300K.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000332117 secs + read_data CPU = 0.00270581 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +680 atoms in group membrane +group adsorbate type 3 4 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 +variable Ecoul equal c_1 +variable ILP equal c_2 +variable Evdw equal c_2[1] +variable Erep equal c_2[2] + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp +thermo_modify lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair tersoff, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (5) neighbor class addition, perpetual, half/full from (4) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 28.9 | 28.9 | 28.9 Mbytes +Step TotEng PotEng KinEng v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw Temp + 0 -5114.6628 -5127.8586 13.195828 -5091.4121 -36.083114 -0.36343598 38.918674 -75.001787 75.119474 + 100 -5114.6621 -5127.6958 13.033777 -5091.2408 -36.09276 -0.36228286 38.769906 -74.862666 74.196973 + 200 -5114.6631 -5127.5945 12.93145 -5091.1508 -36.086669 -0.35708801 38.20076 -74.287429 73.614462 + 300 -5114.6694 -5128.3286 13.65924 -5091.8646 -36.110786 -0.35328159 37.758284 -73.86907 77.757528 + 400 -5114.6614 -5127.6424 12.980975 -5091.2348 -36.049634 -0.35794328 38.247252 -74.296886 73.896389 + 500 -5114.66 -5127.4098 12.749794 -5090.9285 -36.119571 -0.36174976 38.745548 -74.865119 72.580351 + 600 -5114.6673 -5128.0913 13.424021 -5091.6339 -36.09384 -0.36356991 38.927401 -75.021241 76.418503 + 700 -5114.661 -5127.7467 13.085707 -5091.2811 -36.106639 -0.35892399 38.332616 -74.439255 74.492596 + 800 -5114.6623 -5128.013 13.350778 -5091.5694 -36.089718 -0.35392503 37.851602 -73.94132 76.001554 + 900 -5114.6675 -5128.1497 13.482146 -5091.6704 -36.124679 -0.35462869 37.885183 -74.009861 76.749392 + 1000 -5114.6683 -5128.3365 13.668146 -5091.937 -36.037596 -0.36184347 38.709718 -74.747314 77.808228 +Loop time of 65.9005 on 4 procs for 1000 steps with 1360 atoms + +Performance: 1.311 ns/day, 18.306 hours/ns, 15.174 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 63.244 | 64.208 | 65.281 | 10.1 | 97.43 +Bond | 0.00013971 | 0.00017679 | 0.00022101 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.58237 | 1.6612 | 2.6292 | 63.1 | 2.52 +Output | 0.0003171 | 0.00062358 | 0.0015192 | 0.0 | 0.00 +Modify | 0.010251 | 0.010509 | 0.01075 | 0.2 | 0.02 +Other | | 0.02025 | | | 0.03 + +Nlocal: 340 ave 346 max 336 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 4537.5 ave 4540 max 4534 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 62407 ave 62413 max 62402 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +FullNghs: 63347.5 ave 65585 max 61866 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 253926 +Ave neighs/atom = 186.71 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:06 From 52e2db44a1c3f1c30cdc99580078251d61b80962 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Thu, 1 Aug 2019 15:12:42 -0400 Subject: [PATCH 089/138] Update Colvars to version 2019-08-01 One new feature (geometric path variables) and bugfixes. Minimize occurrence of file-read errors in multiple-walker metadynamics https://github.com/Colvars/colvars/pull/276 Better error messages for RMSD https://github.com/Colvars/colvars/pull/272 Ensemble-biased metadynamics documentation https://github.com/Colvars/colvars/pull/261 Fix bug on multiple walkers metadynamics, pmf included twice https://github.com/Colvars/colvars/pull/259 Implementation of the geometric path collective variables (C++11-only feature) https://github.com/Colvars/colvars/pull/249 --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 628031 -> 665730 bytes lib/colvars/Makefile.common | 1 + lib/colvars/colvar.cpp | 20 +- lib/colvars/colvar.h | 8 + lib/colvars/colvar_geometricpath.h | 270 ++++++ lib/colvars/colvarbias_meta.cpp | 202 ++-- lib/colvars/colvarbias_meta.h | 8 +- lib/colvars/colvarbias_restraint.cpp | 3 +- lib/colvars/colvarcomp.cpp | 2 + lib/colvars/colvarcomp.h | 226 ++++- lib/colvars/colvarcomp_distances.cpp | 8 +- lib/colvars/colvarcomp_gpath.cpp | 910 ++++++++++++++++++ lib/colvars/colvarcomp_protein.cpp | 2 + lib/colvars/colvargrid.cpp | 4 +- lib/colvars/colvargrid.h | 6 +- lib/colvars/colvarparse.cpp | 38 +- lib/colvars/colvarparse.h | 10 + lib/colvars/colvarproxy.cpp | 77 +- lib/colvars/colvarproxy.h | 24 +- lib/colvars/colvars_version.h | 2 +- src/USER-COLVARS/colvarproxy_lammps_version.h | 2 +- 21 files changed, 1687 insertions(+), 136 deletions(-) create mode 100644 lib/colvars/colvar_geometricpath.h create mode 100644 lib/colvars/colvarcomp_gpath.cpp diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index 6194424212c1386e5f57a0a5e917fcbd74536a18..14deceeb879fca0cc6846406c720f17733e2ac6b 100644 GIT binary patch delta 370839 zcmZs?b8sh6vn?9iwr$(CZQITSzu2~I+qRv_#MZ=i^5)$0>b`sK`~F+i)wOHauC7|E z*Y57Gq6k`~O5lQJfnk(0cd&G`B4SQw>H?+(v}$fTY;hp@?bc_E9}!22$)vPEfpl;r zU|8vpA}n!CzEz&uI%sWY6OBn`1#A{s<;ox?a#>ycz3Nzn=J2_O*KIF%is_#}fOAlxdz<50N; 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DvfIuS diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common index e3fa4662e6..5958765077 100644 --- a/lib/colvars/Makefile.common +++ b/lib/colvars/Makefile.common @@ -34,6 +34,7 @@ COLVARS_SRCS = \ colvarcomp_coordnums.cpp \ colvarcomp.cpp \ colvarcomp_distances.cpp \ + colvarcomp_gpath.cpp \ colvarcomp_protein.cpp \ colvarcomp_rotations.cpp \ colvar.cpp \ diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index 723a54ad39..e3676084ac 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -791,6 +791,11 @@ int colvar::init_components(std::string const &conf) "inertia", "inertia"); error_code |= init_components_type(conf, "moment of inertia around an axis", "inertiaZ"); error_code |= init_components_type(conf, "eigenvector", "eigenvector"); + error_code |= init_components_type(conf, "geometrical path collective variables (s)", "gspath"); + error_code |= init_components_type(conf, "geometrical path collective variables (z)", "gzpath"); + error_code |= init_components_type(conf, "linear combination of other collective variables", "subColvar"); + error_code |= init_components_type(conf, "geometrical path collective variables (s) for other CVs", "gspathCV"); + error_code |= init_components_type(conf, "geometrical path collective variables (z) for other CVs", "gzpathCV"); if (!cvcs.size() || (error_code != COLVARS_OK)) { cvm::error("Error: no valid components were provided " @@ -1495,6 +1500,8 @@ int colvar::calc_colvar_properties() // calculate the velocity by finite differences if (cvm::step_relative() == 0) { x_old = x; + v_fdiff.reset(); // Do not pretend we know anything about the actual velocity + // eg. upon restarting. That would require saving v_fdiff or x_old to the state file } else { v_fdiff = fdiff_velocity(x_old, x); v_reported = v_fdiff; @@ -1516,8 +1523,9 @@ int colvar::calc_colvar_properties() x_ext = prev_x_ext; v_ext = prev_v_ext; } - // report the restraint center as "value" + // These position and velocities come from integration at the _previous timestep_ in update_forces_energy() + // But we report values at the beginning of the timestep (value at t=0 on the first timestep) x_reported = x_ext; v_reported = v_ext; // the "total force" with the extended Lagrangian is @@ -1651,8 +1659,6 @@ cvm::real colvar::update_forces_energy() // is equal to the actual coordinate x_ext = x; } - // Report extended value - x_reported = x_ext; } // Now adding the force on the actual colvar (for those biases that @@ -1975,9 +1981,8 @@ std::istream & colvar::read_restart(std::istream &is) } if (is_enabled(f_cv_extended_Lagrangian)) { - if ( !(get_keyval(conf, "extended_x", x_ext, - colvarvalue(x.type()), colvarparse::parse_silent)) && + colvarvalue(x.type()), colvarparse::parse_silent)) || !(get_keyval(conf, "extended_v", v_ext, colvarvalue(x.type()), colvarparse::parse_silent)) ) { cvm::log("Error: restart file does not contain " @@ -2079,11 +2084,11 @@ std::ostream & colvar::write_restart(std::ostream &os) { os << " extended_x " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << x_ext << "\n" + << x_reported << "\n" << " extended_v " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << v_ext << "\n"; + << v_reported << "\n"; } os << "}\n\n"; @@ -2150,7 +2155,6 @@ std::ostream & colvar::write_traj_label(std::ostream & os) std::ostream & colvar::write_traj(std::ostream &os) { os << " "; - if (is_enabled(f_cv_output_value)) { if (is_enabled(f_cv_extended_Lagrangian)) { diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 74f7fdee51..e2ab0f3c1d 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -569,6 +569,14 @@ public: class alpha_dihedrals; class alpha_angles; class dihedPC; + class componentDisabled; + class CartesianBasedPath; + class gspath; + class gzpath; + class linearCombination; + class CVBasedPath; + class gspathCV; + class gzpathCV; // non-scalar components class distance_vec; diff --git a/lib/colvars/colvar_geometricpath.h b/lib/colvars/colvar_geometricpath.h new file mode 100644 index 0000000000..a7ef7f337c --- /dev/null +++ b/lib/colvars/colvar_geometricpath.h @@ -0,0 +1,270 @@ +#ifndef GEOMETRICPATHCV_H +#define GEOMETRICPATHCV_H +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + + +#include +#include +#include +#include +#include +#include + +namespace GeometricPathCV { + +enum path_sz {S, Z}; + +template +class GeometricPathBase { +private: + struct doCompareFrameDistance { + doCompareFrameDistance(const GeometricPathBase& obj): m_obj(obj) {} + const GeometricPathBase& m_obj; + bool operator()(const size_t& i1, const size_t& i2) { + return m_obj.frame_distances[i1] < m_obj.frame_distances[i2]; + } + }; +protected: + scalar_type v1v1; + scalar_type v2v2; + scalar_type v3v3; + scalar_type v4v4; + scalar_type v1v3; + scalar_type v1v4; + scalar_type f; + scalar_type dx; + scalar_type s; + scalar_type z; + scalar_type zz; + std::vector v1; + std::vector v2; + std::vector v3; + std::vector v4; + std::vector dfdv1; + std::vector dfdv2; + std::vector dzdv1; + std::vector dzdv2; + std::vector frame_distances; + std::vector frame_index; + bool use_second_closest_frame; + bool use_third_closest_frame; + bool use_z_square; + long min_frame_index_1; + long min_frame_index_2; + long min_frame_index_3; + long sign; + double M; + double m; +public: + GeometricPathBase(size_t vector_size, const element_type& element = element_type(), size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + GeometricPathBase(size_t vector_size, const std::vector& elements, size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + GeometricPathBase() {} + virtual ~GeometricPathBase() {} + virtual void initialize(size_t vector_size, const element_type& element = element_type(), size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + virtual void initialize(size_t vector_size, const std::vector& elements, size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + virtual void prepareVectors(); + virtual void updateReferenceDistances(); + virtual void compute(); + virtual void determineClosestFrames(); + virtual void computeValue(); + virtual void computeDerivatives(); +}; + +template +GeometricPathBase::GeometricPathBase(size_t vector_size, const element_type& element, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + initialize(vector_size, element, total_frames, p_use_second_closest_frame, p_use_third_closest_frame, p_use_z_square); +} + +template +GeometricPathBase::GeometricPathBase(size_t vector_size, const std::vector& elements, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + initialize(vector_size, elements, total_frames, p_use_second_closest_frame, p_use_third_closest_frame, p_use_z_square); +} + +template +void GeometricPathBase::initialize(size_t vector_size, const element_type& element, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + v1v1 = scalar_type(); + v2v2 = scalar_type(); + v3v3 = scalar_type(); + v4v4 = scalar_type(); + v1v3 = scalar_type(); + v1v4 = scalar_type(); + f = scalar_type(); + dx = scalar_type(); + z = scalar_type(); + zz = scalar_type(); + sign = 0; + v1.resize(vector_size, element); + v2.resize(vector_size, element); + v3.resize(vector_size, element); + v4.resize(vector_size, element); + dfdv1.resize(vector_size, element); + dfdv2.resize(vector_size, element); + dzdv1.resize(vector_size, element); + dzdv2.resize(vector_size, element); + frame_distances.resize(total_frames); + frame_index.resize(total_frames); + for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { + frame_index[i_frame] = i_frame; + } + use_second_closest_frame = p_use_second_closest_frame; + use_third_closest_frame = p_use_third_closest_frame; + use_z_square = p_use_z_square; + M = static_cast(total_frames - 1); + m = static_cast(1.0); +} + +template +void GeometricPathBase::initialize(size_t vector_size, const std::vector& elements, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + v1v1 = scalar_type(); + v2v2 = scalar_type(); + v3v3 = scalar_type(); + v4v4 = scalar_type(); + v1v3 = scalar_type(); + v1v4 = scalar_type(); + f = scalar_type(); + dx = scalar_type(); + z = scalar_type(); + zz = scalar_type(); + sign = 0; + v1 = elements; + v2 = elements; + v3 = elements; + v4 = elements; + dfdv1 = elements; + dfdv2 = elements; + dzdv1 = elements; + dzdv2 = elements; + frame_distances.resize(total_frames); + frame_index.resize(total_frames); + for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { + frame_index[i_frame] = i_frame; + } + use_second_closest_frame = p_use_second_closest_frame; + use_third_closest_frame = p_use_third_closest_frame; + use_z_square = p_use_z_square; + M = static_cast(total_frames - 1); + m = static_cast(1.0); +} + +template +void GeometricPathBase::prepareVectors() { + std::cout << "Warning: you should not call the prepareVectors() in base class!\n"; + std::cout << std::flush; +} + +template +void GeometricPathBase::updateReferenceDistances() { + std::cout << "Warning: you should not call the updateReferenceDistances() in base class!\n"; + std::cout << std::flush; +} + +template +void GeometricPathBase::compute() { + computeValue(); + computeDerivatives(); +} + +template +void GeometricPathBase::determineClosestFrames() { + // Find the closest and the second closest frames + std::sort(frame_index.begin(), frame_index.end(), doCompareFrameDistance(*this)); + // Determine the sign + sign = static_cast(frame_index[0]) - static_cast(frame_index[1]); + if (sign > 1) { + // sigma(z) is on the left side of the closest frame + sign = 1; + } else if (sign < -1) { + // sigma(z) is on the right side of the closest frame + sign = -1; + } + if (std::abs(static_cast(frame_index[0]) - static_cast(frame_index[1])) > 1) { + std::cout << "Warning: Geometrical pathCV relies on the assumption that the second closest frame is the neighbouring frame\n"; + std::cout << " Please check your configuration or increase restraint on z(σ)\n"; + for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { + std::cout << "Frame index: " << frame_index[i_frame] << " ; optimal RMSD = " << frame_distances[frame_index[i_frame]] << "\n"; + } + } + min_frame_index_1 = frame_index[0]; // s_m + min_frame_index_2 = use_second_closest_frame ? frame_index[1] : min_frame_index_1 - sign; // s_(m-1) + min_frame_index_3 = use_third_closest_frame ? frame_index[2] : min_frame_index_1 + sign; // s_(m+1) + m = static_cast(frame_index[0]); +} + +template +void GeometricPathBase::computeValue() { + updateReferenceDistances(); + determineClosestFrames(); + prepareVectors(); + v1v1 = scalar_type(); + v2v2 = scalar_type(); + v3v3 = scalar_type(); + v1v3 = scalar_type(); + if (path_type == Z) { + v1v4 = scalar_type(); + v4v4 = scalar_type(); + } + for (size_t i_elem = 0; i_elem < v1.size(); ++i_elem) { + v1v1 += v1[i_elem] * v1[i_elem]; + v2v2 += v2[i_elem] * v2[i_elem]; + v3v3 += v3[i_elem] * v3[i_elem]; + v1v3 += v1[i_elem] * v3[i_elem]; + if (path_type == Z) { + v1v4 += v1[i_elem] * v4[i_elem]; + v4v4 += v4[i_elem] * v4[i_elem]; + } + } + f = (std::sqrt(v1v3 * v1v3 - v3v3 * (v1v1 - v2v2)) - v1v3) / v3v3; + if (path_type == Z) { + dx = 0.5 * (f - 1); + zz = v1v1 + 2 * dx * v1v4 + dx * dx * v4v4; + if (use_z_square) { + z = zz; + } else { + z = std::sqrt(std::fabs(zz)); + } + } + if (path_type == S) { + s = m/M + static_cast(sign) * ((f - 1) / (2 * M)); + } +} + +template +void GeometricPathBase::computeDerivatives() { + const scalar_type factor1 = 1.0 / (2.0 * v3v3 * std::sqrt(v1v3 * v1v3 - v3v3 * (v1v1 - v2v2))); + const scalar_type factor2 = 1.0 / v3v3; + for (size_t i_elem = 0; i_elem < v1.size(); ++i_elem) { + // Compute the derivative of f with vector v1 + dfdv1[i_elem] = factor1 * (2.0 * v1v3 * v3[i_elem] - 2.0 * v3v3 * v1[i_elem]) - factor2 * v3[i_elem]; + // Compute the derivative of f with respect to vector v2 + dfdv2[i_elem] = factor1 * (2.0 * v3v3 * v2[i_elem]); + // dZ(v1(r), v2(r), v3) / dr = ∂Z/∂v1 * dv1/dr + ∂Z/∂v2 * dv2/dr + // dv1/dr = [fitting matrix 1][-1, ..., -1] + // dv2/dr = [fitting matrix 2][1, ..., 1] + // ∂Z/∂v1 = 1/(2*z) * (2v1 + (f-1)v4 + (v1⋅v4)∂f/∂v1 + v4^2 * 1/4 * 2(f-1) * ∂f/∂v1) + // ∂Z/∂v2 = 1/(2*z) * ((v1⋅v4)∂f/∂v2 + v4^2 * 1/4 * 2(f-1) * ∂f/∂v2) + if (path_type == Z) { + if (use_z_square) { + dzdv1[i_elem] = 2.0 * v1[i_elem] + (f-1) * v4[i_elem] + v1v4 * dfdv1[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv1[i_elem]; + dzdv2[i_elem] = v1v4 * dfdv2[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv2[i_elem]; + } else { + if (z > static_cast(0)) { + dzdv1[i_elem] = (1.0 / (2.0 * z)) * (2.0 * v1[i_elem] + (f-1) * v4[i_elem] + v1v4 * dfdv1[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv1[i_elem]); + dzdv2[i_elem] = (1.0 / (2.0 * z)) * (v1v4 * dfdv2[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv2[i_elem]); + } else { + // workaround at z = 0 + dzdv1[i_elem] = 0; + dzdv2[i_elem] = 0; + } + } + } + } +} + +} + +#endif // GEOMETRICPATHCV_H diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 27781ec733..8540e4a945 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -37,7 +37,6 @@ colvarbias_meta::colvarbias_meta(char const *key) { new_hills_begin = hills.end(); hills_traj_os = NULL; - replica_hills_os = NULL; ebmeta_equil_steps = 0L; } @@ -203,23 +202,37 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf) target_dist = new colvar_grid_scalar(); target_dist->init_from_colvars(colvars); std::string target_dist_file; - get_keyval(conf, "targetdistfile", target_dist_file); + get_keyval(conf, "targetDistFile", target_dist_file); std::ifstream targetdiststream(target_dist_file.c_str()); target_dist->read_multicol(targetdiststream); cvm::real min_val = target_dist->minimum_value(); + cvm::real max_val = target_dist->maximum_value(); if(min_val<0){ - cvm::error("Error: Target distribution of ebMeta " + cvm::error("Error: Target distribution of EBMetaD " "has negative values!.\n", INPUT_ERROR); } - cvm::real min_pos_val = target_dist->minimum_pos_value(); - if(min_pos_val<=0){ - cvm::error("Error: Target distribution of ebMeta has negative " - "or zero minimum positive value!.\n", INPUT_ERROR); - } - if(min_val==0){ - cvm::log("WARNING: Target distribution has zero values.\n"); - cvm::log("Zeros will be converted to the minimum positive value.\n"); - target_dist->remove_zeros(min_pos_val); + cvm::real target_dist_min_val; + get_keyval(conf, "targetDistMinVal", target_dist_min_val, 1/1000000.0); + if(target_dist_min_val>0 && target_dist_min_val<1){ + target_dist_min_val=max_val*target_dist_min_val; + target_dist->remove_small_values(target_dist_min_val); + } else { + if (target_dist_min_val==0) { + cvm::log("NOTE: targetDistMinVal is set to zero, the minimum value of the target \n"); + cvm::log(" distribution will be set as the minimum positive value.\n"); + cvm::real min_pos_val = target_dist->minimum_pos_value(); + if(min_pos_val<=0){ + cvm::error("Error: Target distribution of EBMetaD has negative " + "or zero minimum positive value!.\n", INPUT_ERROR); + } + if(min_val==0){ + cvm::log("WARNING: Target distribution has zero values.\n"); + cvm::log("Zeros will be converted to the minimum positive value.\n"); + target_dist->remove_small_values(min_pos_val); + } + } else { + cvm::error("Error: targetDistMinVal must be a value between 0 and 1!.\n", INPUT_ERROR); + } } // normalize target distribution and multiply by effective volume = exp(differential entropy) target_dist->multiply_constant(1.0/target_dist->integral()); @@ -235,14 +248,14 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf) colvarbias_meta::~colvarbias_meta() { colvarbias_meta::clear_state_data(); + colvarproxy *proxy = cvm::proxy; - if (replica_hills_os) { - cvm::proxy->close_output_stream(replica_hills_file); - replica_hills_os = NULL; + if (proxy->get_output_stream(replica_hills_file)) { + proxy->close_output_stream(replica_hills_file); } if (hills_traj_os) { - cvm::proxy->close_output_stream(hills_traj_file_name()); + proxy->close_output_stream(hills_traj_file_name()); hills_traj_os = NULL; } @@ -523,6 +536,8 @@ int colvarbias_meta::update_bias() case multiple_replicas: create_hill(hill(hill_weight*hills_scale, colvars, hill_width, replica_id)); + std::ostream *replica_hills_os = + cvm::proxy->get_output_stream(replica_hills_file); if (replica_hills_os) { *replica_hills_os << hills.back(); } else { @@ -921,13 +936,16 @@ void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter h_first int colvarbias_meta::replica_share() { + colvarproxy *proxy = cvm::proxy; // sync with the other replicas (if needed) if (comm == multiple_replicas) { // reread the replicas registry update_replicas_registry(); // empty the output buffer + std::ostream *replica_hills_os = + proxy->get_output_stream(replica_hills_file); if (replica_hills_os) { - cvm::proxy->flush_output_stream(replica_hills_os); + proxy->flush_output_stream(replica_hills_os); } read_replica_files(); } @@ -1089,11 +1107,7 @@ void colvarbias_meta::read_replica_files() (replicas[ir])->replica_state_file+"\".\n"); std::ifstream is((replicas[ir])->replica_state_file.c_str()); - if (! (replicas[ir])->read_state(is)) { - cvm::log("Reading from file \""+(replicas[ir])->replica_state_file+ - "\" failed or incomplete: will try again in "+ - cvm::to_str(replica_update_freq)+" steps.\n"); - } else { + if ((replicas[ir])->read_state(is)) { // state file has been read successfully (replicas[ir])->replica_state_file_in_sync = true; (replicas[ir])->update_status = 0; @@ -1550,15 +1564,11 @@ int colvarbias_meta::setup_output() // for the others to read // open the "hills" buffer file - if (!replica_hills_os) { - cvm::proxy->backup_file(replica_hills_file); - replica_hills_os = cvm::proxy->output_stream(replica_hills_file); - if (!replica_hills_os) return cvm::get_error(); - replica_hills_os->setf(std::ios::scientific, std::ios::floatfield); - } + reopen_replica_buffer_file(); // write the state file (so that there is always one available) write_replica_state_file(); + // schedule to read the state files of the other replicas for (size_t ir = 0; ir < replicas.size(); ir++) { (replicas[ir])->replica_state_file_in_sync = false; @@ -1661,15 +1671,16 @@ std::ostream & colvarbias_meta::write_state_data(std::ostream& os) int colvarbias_meta::write_state_to_replicas() { + int error_code = COLVARS_OK; if (comm != single_replica) { - write_replica_state_file(); - // schedule to reread the state files of the other replicas (they - // have also rewritten them) + error_code |= write_replica_state_file(); + error_code |= reopen_replica_buffer_file(); + // schedule to reread the state files of the other replicas for (size_t ir = 0; ir < replicas.size(); ir++) { (replicas[ir])->replica_state_file_in_sync = false; } } - return COLVARS_OK; + return error_code; } @@ -1693,6 +1704,20 @@ void colvarbias_meta::write_pmf() // output the PMF from this instance or replica pmf->reset(); pmf->add_grid(*hills_energy); + + if (ebmeta) { + int nt_points=pmf->number_of_points(); + for (int i = 0; i < nt_points; i++) { + cvm:: real pmf_val=0.0; + cvm:: real target_val=target_dist->value(i); + if (target_val>0) { + pmf_val=pmf->value(i); + pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * std::log(target_val); + } + pmf->set_value(i,pmf_val); + } + } + cvm::real const max = pmf->maximum_value(); pmf->add_constant(-1.0 * max); pmf->multiply_constant(-1.0); @@ -1716,10 +1741,24 @@ void colvarbias_meta::write_pmf() if (comm != single_replica) { // output the combined PMF from all replicas pmf->reset(); - pmf->add_grid(*hills_energy); + // current replica already included in the pools of replicas for (size_t ir = 0; ir < replicas.size(); ir++) { pmf->add_grid(*(replicas[ir]->hills_energy)); } + + if (ebmeta) { + int nt_points=pmf->number_of_points(); + for (int i = 0; i < nt_points; i++) { + cvm:: real pmf_val=0.0; + cvm:: real target_val=target_dist->value(i); + if (target_val>0) { + pmf_val=pmf->value(i); + pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * std::log(target_val); + } + pmf->set_value(i,pmf_val); + } + } + cvm::real const max = pmf->maximum_value(); pmf->add_constant(-1.0 * max); pmf->multiply_constant(-1.0); @@ -1744,74 +1783,47 @@ void colvarbias_meta::write_pmf() int colvarbias_meta::write_replica_state_file() { + colvarproxy *proxy = cvm::proxy; + if (cvm::debug()) { cvm::log("Writing replica state file for bias \""+name+"\"\n"); } - // write down also the restart for the other replicas - cvm::backup_file(replica_state_file.c_str()); - std::ostream *rep_state_os = cvm::proxy->output_stream(replica_state_file); - if (rep_state_os == NULL) { - cvm::error("Error: in opening file \""+ - replica_state_file+"\" for writing.\n", FILE_ERROR); - return FILE_ERROR; + + int error_code = COLVARS_OK; + + // Write to temporary state file + std::string const tmp_state_file(replica_state_file+".tmp"); + error_code |= proxy->remove_file(tmp_state_file); + std::ostream *rep_state_os = cvm::proxy->output_stream(tmp_state_file); + if (rep_state_os) { + if (!write_state(*rep_state_os)) { + error_code |= cvm::error("Error: in writing to temporary file \""+ + tmp_state_file+"\".\n", FILE_ERROR); + } } + error_code |= proxy->close_output_stream(tmp_state_file); - rep_state_os->setf(std::ios::scientific, std::ios::floatfield); + error_code |= proxy->rename_file(tmp_state_file, replica_state_file); - if (!write_state(*rep_state_os)) { - cvm::error("Error: in writing to file \""+ - replica_state_file+"\".\n", FILE_ERROR); - cvm::proxy->close_output_stream(replica_state_file); - return FILE_ERROR; + return error_code; +} + + +int colvarbias_meta::reopen_replica_buffer_file() +{ + int error_code = COLVARS_OK; + colvarproxy *proxy = cvm::proxy; + if (proxy->get_output_stream(replica_hills_file) != NULL) { + error_code |= proxy->close_output_stream(replica_hills_file); } - - cvm::proxy->close_output_stream(replica_state_file); - - // rep_state_os.setf(std::ios::scientific, std::ios::floatfield); - // rep_state_os << "\n" - // << "metadynamics {\n" - // << " configuration {\n" - // << " name " << this->name << "\n" - // << " step " << cvm::step_absolute() << "\n"; - // if (this->comm != single_replica) { - // rep_state_os << " replicaID " << this->replica_id << "\n"; - // } - // rep_state_os << " }\n\n"; - // rep_state_os << " hills_energy\n"; - // rep_state_os << std::setprecision(cvm::cv_prec) - // << std::setw(cvm::cv_width); - // hills_energy->write_restart(rep_state_os); - // rep_state_os << " hills_energy_gradients\n"; - // rep_state_os << std::setprecision(cvm::cv_prec) - // << std::setw(cvm::cv_width); - // hills_energy_gradients->write_restart(rep_state_os); - - // if ( (!use_grids) || keep_hills ) { - // // write all hills currently in memory - // for (std::list::const_iterator h = this->hills.begin(); - // h != this->hills.end(); - // h++) { - // rep_state_os << *h; - // } - // } else { - // // write just those that are near the grid boundaries - // for (std::list::const_iterator h = this->hills_off_grid.begin(); - // h != this->hills_off_grid.end(); - // h++) { - // rep_state_os << *h; - // } - // } - // rep_state_os << "}\n\n"; - // rep_state_os.close(); - - // reopen the hills file - cvm::proxy->close_output_stream(replica_hills_file); - cvm::proxy->backup_file(replica_hills_file); - replica_hills_os = cvm::proxy->output_stream(replica_hills_file); - if (!replica_hills_os) return cvm::get_error(); - replica_hills_os->setf(std::ios::scientific, std::ios::floatfield); - - return COLVARS_OK; + error_code |= proxy->remove_file(replica_hills_file); + std::ostream *replica_hills_os = proxy->output_stream(replica_hills_file); + if (replica_hills_os) { + replica_hills_os->setf(std::ios::scientific, std::ios::floatfield); + } else { + error_code |= FILE_ERROR; + } + return error_code; } @@ -1883,5 +1895,3 @@ std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) return os; } - - diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index 0ba2bef1c3..8e98274b2d 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -215,9 +215,12 @@ protected: /// \brief Read new data from replicas' files virtual void read_replica_files(); - /// \brief Write data to other replicas + /// Write full state information to be read by other replicas virtual int write_replica_state_file(); + /// Call this after write_replica_state_file() + virtual int reopen_replica_buffer_file(); + /// \brief Additional, "mirror" metadynamics biases, to collect info /// from the other replicas /// @@ -251,9 +254,6 @@ protected: /// This file becomes empty after replica_state_file is rewritten std::string replica_hills_file; - /// \brief Output stream corresponding to replica_hills_file - std::ostream *replica_hills_os; - /// Position within replica_hills_file (when reading it) int replica_hills_file_pos; diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index 90588f5a1f..ab02820cf0 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -1295,7 +1295,8 @@ colvarvalue const colvarbias_restraint_linear::restraint_force(size_t i) const cvm::real colvarbias_restraint_linear::d_restraint_potential_dk(size_t i) const { - return 1.0 / variables(i)->width * (variables(i)->value() - colvar_centers[i]); + return 1.0 / variables(i)->width * (variables(i)->value() - + colvar_centers[i]).sum(); } diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index 3075ed82ca..431884a877 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -7,6 +7,8 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" #include "colvarvalue.h" #include "colvar.h" diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index f615680ba6..5e7a91e872 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -24,6 +24,13 @@ #include "colvar.h" #include "colvaratoms.h" +#if (__cplusplus >= 201103L) +#include "colvar_geometricpath.h" +#include +#endif // C++11 checking + +#include + /// \brief Colvar component (base class for collective variables) /// @@ -688,9 +695,6 @@ protected: /// Reference coordinates std::vector ref_pos; - /// Geometric center of the reference coordinates - cvm::atom_pos ref_pos_center; - /// Eigenvector (of a normal or essential mode): will always have zero center std::vector eigenvec; @@ -1383,6 +1387,222 @@ public: }; + +class colvar::componentDisabled + : public colvar::cvc +{ +public: + componentDisabled(std::string const &conf) { + cvm::error("Error: this component is not enabled in the current build; please see https://colvars.github.io/README-c++11.html"); + } + virtual ~componentDisabled() {} + virtual void calc_value() {} + virtual void calc_gradients() {} + virtual void apply_force(colvarvalue const &force) {} +}; + + + +#if (__cplusplus >= 201103L) +class colvar::CartesianBasedPath + : public colvar::cvc +{ +protected: + virtual void computeReferenceDistance(std::vector& result); + /// Selected atoms + cvm::atom_group *atoms; + /// Fitting options + bool has_user_defined_fitting; + /// Reference frames + std::vector> reference_frames; + std::vector> reference_fitting_frames; + /// Atom groups for RMSD calculation together with reference frames + std::vector comp_atoms; + /// Total number of reference frames + size_t total_reference_frames; +public: + CartesianBasedPath(std::string const &conf); + virtual ~CartesianBasedPath(); + virtual void calc_value() = 0; + virtual void apply_force(colvarvalue const &force) = 0; +}; + +/// \brief Colvar component: alternative path collective variable using geometry, variable s +/// For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html +/// Díaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601. +class colvar::gspath + : public colvar::CartesianBasedPath, public GeometricPathCV::GeometricPathBase +{ +private: + // Optimal rotation for compute v3 + cvm::rotation rot_v3; +protected: + virtual void prepareVectors(); + virtual void updateReferenceDistances(); +public: + gspath(std::string const &conf); + virtual ~gspath() {} + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + + + +/// \brief Colvar component: alternative path collective variable using geometry, variable z +/// This should be merged with gspath in the same class by class inheritance or something else +class colvar::gzpath + : public colvar::CartesianBasedPath, public GeometricPathCV::GeometricPathBase +{ +private: + // Optimal rotation for compute v3, v4 + cvm::rotation rot_v3; + cvm::rotation rot_v4; +protected: + virtual void prepareVectors(); + virtual void updateReferenceDistances(); +public: + gzpath(std::string const &conf); + virtual ~gzpath() {} + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + +/// Current only linear combination of sub-CVCs is available +class colvar::linearCombination + : public colvar::cvc +{ +protected: + /// Map from string to the types of colvar components + std::map> string_cv_map; + /// Sub-colvar components + std::vector cv; + /// If all sub-cvs use explicit gradients then we also use it + bool use_explicit_gradients; +protected: + cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; +public: + linearCombination(std::string const &conf); + virtual ~linearCombination(); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + + +class colvar::CVBasedPath + : public colvar::cvc +{ +protected: + /// Map from string to the types of colvar components + std::map> string_cv_map; + /// Sub-colvar components + std::vector cv; + /// Refernce colvar values from path + std::vector> ref_cv; + /// If all sub-cvs use explicit gradients then we also use it + bool use_explicit_gradients; + /// Total number of reference frames + size_t total_reference_frames; +protected: + virtual void computeReferenceDistance(std::vector& result); + cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; +public: + CVBasedPath(std::string const &conf); + virtual ~CVBasedPath(); + virtual void calc_value() = 0; + virtual void apply_force(colvarvalue const &force) = 0; +}; + + +/// \brief Colvar component: alternative path collective variable using geometry, variable s +/// Allow any combination of existing (scalar) CVs +/// For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html +/// Díaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601. +class colvar::gspathCV + : public colvar::CVBasedPath, public GeometricPathCV::GeometricPathBase +{ +protected: + virtual void updateReferenceDistances(); + virtual void prepareVectors(); +public: + gspathCV(std::string const &conf); + virtual ~gspathCV(); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + + + +class colvar::gzpathCV + : public colvar::CVBasedPath, public GeometricPathCV::GeometricPathBase +{ +protected: + virtual void updateReferenceDistances(); + virtual void prepareVectors(); +public: + gzpathCV(std::string const &conf); + virtual ~gzpathCV(); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + +#else // if the compiler doesn't support C++11 + +class colvar::linearCombination + : public colvar::componentDisabled +{ +public: + linearCombination(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::CartesianBasedPath + : public colvar::componentDisabled +{ +public: + CartesianBasedPath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::CVBasedPath + : public colvar::componentDisabled +{ +public: + CVBasedPath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gspath + : public colvar::componentDisabled +{ +public: + gspath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gzpath + : public colvar::componentDisabled +{ +public: + gzpath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gspathCV + : public colvar::componentDisabled +{ +public: + gspathCV(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gzpathCV + : public colvar::componentDisabled +{ +public: + gzpathCV(std::string const &conf) : componentDisabled(conf) {} +}; + +#endif // C++11 checking + // metrics functions for cvc implementations // simple definitions of the distance functions; these are useful only diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index d9cd9d55e4..7cb4c30c31 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -1013,8 +1013,7 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::to_str(atoms->size())+").\n"); return; } - } - { + } else { // Only look for ref pos file if ref positions not already provided std::string ref_pos_file; if (get_keyval(conf, "refPositionsFile", ref_pos_file, std::string(""))) { @@ -1041,12 +1040,15 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::load_coords(ref_pos_file.c_str(), &ref_pos, atoms, ref_pos_col, ref_pos_col_value); + } else { + cvm::error("Error: no reference positions for RMSD; use either refPositions of refPositionsFile."); + return; } } if (ref_pos.size() != atoms->size()) { cvm::error("Error: found " + cvm::to_str(ref_pos.size()) + - " reference positions; expected " + cvm::to_str(atoms->size())); + " reference positions for RMSD; expected " + cvm::to_str(atoms->size())); return; } diff --git a/lib/colvars/colvarcomp_gpath.cpp b/lib/colvars/colvarcomp_gpath.cpp new file mode 100644 index 0000000000..530aaf3284 --- /dev/null +++ b/lib/colvars/colvarcomp_gpath.cpp @@ -0,0 +1,910 @@ +#if (__cplusplus >= 201103L) + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#include +#include +#include +#include +#include + +#include "colvarmodule.h" +#include "colvarvalue.h" +#include "colvarparse.h" +#include "colvar.h" +#include "colvarcomp.h" + +namespace GeometricPathCV { +void init_string_cv_map(std::map>& string_cv_map); +} + +bool compareColvarComponent(colvar::cvc *i, colvar::cvc *j) +{ + return i->name < j->name; +} + +colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(conf), atoms(nullptr), reference_frames(0) { + // Parse selected atoms + atoms = parse_group(conf, "atoms"); + has_user_defined_fitting = false; + std::string fitting_conf; + if (key_lookup(conf, "fittingAtoms", &fitting_conf)) { + has_user_defined_fitting = true; + } + // Lookup reference column of PDB + // Copied from the RMSD class + std::string reference_column; + double reference_column_value; + if (get_keyval(conf, "refPositionsCol", reference_column, std::string(""))) { + bool found = get_keyval(conf, "refPositionsColValue", reference_column_value, 0.0); + if (found && reference_column_value == 0.0) { + cvm::error("Error: refPositionsColValue, " + "if provided, must be non-zero.\n"); + return; + } + } + // Lookup all reference frames + bool has_frames = true; + total_reference_frames = 0; + while (has_frames) { + std::string reference_position_file_lookup = "refPositionsFile" + cvm::to_str(total_reference_frames + 1); + if (key_lookup(conf, reference_position_file_lookup.c_str())) { + std::string reference_position_filename; + get_keyval(conf, reference_position_file_lookup.c_str(), reference_position_filename, std::string("")); + std::vector reference_position(atoms->size()); + cvm::load_coords(reference_position_filename.c_str(), &reference_position, atoms, reference_column, reference_column_value); + reference_frames.push_back(reference_position); + ++total_reference_frames; + } else { + has_frames = false; + } + } + // Setup alignment to compute RMSD with respect to reference frames + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + cvm::atom_group* tmp_atoms = parse_group(conf, "atoms"); + if (!has_user_defined_fitting) { + // Swipe from the rmsd class + tmp_atoms->b_center = true; + tmp_atoms->b_rotate = true; + tmp_atoms->ref_pos = reference_frames[i_frame]; + tmp_atoms->center_ref_pos(); + tmp_atoms->enable(f_ag_fit_gradients); + tmp_atoms->rot.request_group1_gradients(tmp_atoms->size()); + tmp_atoms->rot.request_group2_gradients(tmp_atoms->size()); + comp_atoms.push_back(tmp_atoms); + } else { + // parse a group of atoms for fitting + std::string fitting_group_name = std::string("fittingAtoms") + cvm::to_str(i_frame); + cvm::atom_group* tmp_fitting_atoms = new cvm::atom_group(fitting_group_name.c_str()); + tmp_fitting_atoms->parse(fitting_conf); + tmp_fitting_atoms->disable(f_ag_scalable); + tmp_fitting_atoms->disable(f_ag_scalable_com); + tmp_fitting_atoms->fit_gradients.assign(tmp_fitting_atoms->size(), cvm::atom_pos(0.0, 0.0, 0.0)); + std::string reference_position_file_lookup = "refPositionsFile" + cvm::to_str(i_frame + 1); + std::string reference_position_filename; + get_keyval(conf, reference_position_file_lookup.c_str(), reference_position_filename, std::string("")); + std::vector reference_fitting_position(tmp_fitting_atoms->size()); + cvm::load_coords(reference_position_filename.c_str(), &reference_fitting_position, tmp_fitting_atoms, reference_column, reference_column_value); + // setup the atom group for calculating + tmp_atoms->b_center = true; + tmp_atoms->b_rotate = true; + tmp_atoms->b_user_defined_fit = true; + tmp_atoms->disable(f_ag_scalable); + tmp_atoms->disable(f_ag_scalable_com); + tmp_atoms->ref_pos = reference_fitting_position; + tmp_atoms->center_ref_pos(); + tmp_atoms->enable(f_ag_fit_gradients); + tmp_atoms->enable(f_ag_fitting_group); + tmp_atoms->fitting_group = tmp_fitting_atoms; + tmp_atoms->rot.request_group1_gradients(tmp_fitting_atoms->size()); + tmp_atoms->rot.request_group2_gradients(tmp_fitting_atoms->size()); + reference_fitting_frames.push_back(reference_fitting_position); + comp_atoms.push_back(tmp_atoms); + } + } + x.type(colvarvalue::type_scalar); + // Don't use implicit gradient + enable(f_cvc_explicit_gradient); +} + +colvar::CartesianBasedPath::~CartesianBasedPath() { + for (auto it_comp_atoms = comp_atoms.begin(); it_comp_atoms != comp_atoms.end(); ++it_comp_atoms) { + if (*it_comp_atoms != nullptr) { + delete (*it_comp_atoms); + (*it_comp_atoms) = nullptr; + } + } +} + +void colvar::CartesianBasedPath::computeReferenceDistance(std::vector& result) { + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + cvm::real frame_rmsd = 0.0; + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + frame_rmsd += ((*(comp_atoms[i_frame]))[i_atom].pos - reference_frames[i_frame][i_atom]).norm2(); + } + frame_rmsd /= cvm::real(atoms->size()); + frame_rmsd = cvm::sqrt(frame_rmsd); + result[i_frame] = frame_rmsd; + } +} + +colvar::gspath::gspath(std::string const &conf): CartesianBasedPath(conf) { + function_type = "gspath"; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame); + cvm::log(std::string("Geometric pathCV(s) is initialized.\n")); + cvm::log(std::string("Geometric pathCV(s) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); +} + +void colvar::gspath::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gspath::prepareVectors() { + size_t i_atom; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + // v1 = s_m - z + v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos; + // v2 = z - s_(m-1) + v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom]; + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + cvm::atom_pos reference_cog_1, reference_cog_2; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_1 += reference_frames[min_frame_index_1][i_atom]; + reference_cog_2 += reference_frames[min_frame_index_2][i_atom]; + } + reference_cog_1 /= reference_frames[min_frame_index_1].size(); + reference_cog_2 /= reference_frames[min_frame_index_2].size(); + std::vector tmp_reference_frame_1(reference_frames[min_frame_index_1].size()); + std::vector tmp_reference_frame_2(reference_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1; + tmp_reference_frame_2[i_atom] = reference_frames[min_frame_index_2][i_atom] - reference_cog_2; + } + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_2; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom]; + reference_fitting_cog_2 += reference_fitting_frames[min_frame_index_2][i_atom]; + } + reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size(); + reference_fitting_cog_2 /= reference_fitting_frames[min_frame_index_2].size(); + std::vector tmp_reference_fitting_frame_1(reference_fitting_frames[min_frame_index_1].size()); + std::vector tmp_reference_fitting_frame_2(reference_fitting_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1; + tmp_reference_fitting_frame_2[i_atom] = reference_fitting_frames[min_frame_index_2][i_atom] - reference_fitting_cog_2; + } + rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_2); + } else { + rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + v3[i_atom] = rot_v3.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + } + } else { + cvm::atom_pos reference_cog_1, reference_cog_3; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_1 += reference_frames[min_frame_index_1][i_atom]; + reference_cog_3 += reference_frames[min_frame_index_3][i_atom]; + } + reference_cog_1 /= reference_frames[min_frame_index_1].size(); + reference_cog_3 /= reference_frames[min_frame_index_3].size(); + std::vector tmp_reference_frame_1(reference_frames[min_frame_index_1].size()); + std::vector tmp_reference_frame_3(reference_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1; + tmp_reference_frame_3[i_atom] = reference_frames[min_frame_index_3][i_atom] - reference_cog_3; + } + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_3; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom]; + reference_fitting_cog_3 += reference_fitting_frames[min_frame_index_3][i_atom]; + } + reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size(); + reference_fitting_cog_3 /= reference_fitting_frames[min_frame_index_3].size(); + std::vector tmp_reference_fitting_frame_1(reference_fitting_frames[min_frame_index_1].size()); + std::vector tmp_reference_fitting_frame_3(reference_fitting_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1; + tmp_reference_fitting_frame_3[i_atom] = reference_fitting_frames[min_frame_index_3][i_atom] - reference_fitting_cog_3; + } + rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_3); + } else { + rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + // v3 = s_(m+1) - s_m + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + } + } +} + +void colvar::gspath::calc_value() { + computeValue(); + x = s; +} + +void colvar::gspath::calc_gradients() { + computeDerivatives(); + cvm::rvector tmp_atom_grad_v1, tmp_atom_grad_v2; + // dS(v1, v2(r), v3) / dr = ∂S/∂v1 * dv1/dr + ∂S/∂v2 * dv2/dr + // dv1/dr = [fitting matrix 1][-1, ..., -1] + // dv2/dr = [fitting matrix 2][1, ..., 1] + // ∂S/∂v1 = ± (∂f/∂v1) / (2M) + // ∂S/∂v2 = ± (∂f/∂v2) / (2M) + // dS(v1, v2(r), v3) / dr = -1.0 * ± (∂f/∂v1) / (2M) + ± (∂f/∂v2) / (2M) + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_atom_grad_v1[0] = -1.0 * sign * 0.5 * dfdv1[i_atom][0] / M; + tmp_atom_grad_v1[1] = -1.0 * sign * 0.5 * dfdv1[i_atom][1] / M; + tmp_atom_grad_v1[2] = -1.0 * sign * 0.5 * dfdv1[i_atom][2] / M; + tmp_atom_grad_v2[0] = sign * 0.5 * dfdv2[i_atom][0] / M; + tmp_atom_grad_v2[1] = sign * 0.5 * dfdv2[i_atom][1] / M; + tmp_atom_grad_v2[2] = sign * 0.5 * dfdv2[i_atom][2] / M; + (*(comp_atoms[min_frame_index_1]))[i_atom].grad += tmp_atom_grad_v1; + (*(comp_atoms[min_frame_index_2]))[i_atom].grad += tmp_atom_grad_v2; + } +} + +void colvar::gspath::apply_force(colvarvalue const &force) { + // The force applied to this CV is scalar type + cvm::real const &F = force.real_value; + (*(comp_atoms[min_frame_index_1])).apply_colvar_force(F); + (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F); +} + +colvar::gzpath::gzpath(std::string const &conf): CartesianBasedPath(conf) { + function_type = "gzpath"; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + bool b_use_z_square = false; + get_keyval(conf, "useZsquare", b_use_z_square, false); + if (b_use_z_square == true) { + cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); + } + GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); + // Logging + cvm::log(std::string("Geometric pathCV(z) is initialized.\n")); + cvm::log(std::string("Geometric pathCV(z) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); +} + +void colvar::gzpath::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gzpath::prepareVectors() { + cvm::atom_pos reference_cog_1, reference_cog_2; + size_t i_atom; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_1 += reference_frames[min_frame_index_1][i_atom]; + reference_cog_2 += reference_frames[min_frame_index_2][i_atom]; + } + reference_cog_1 /= reference_frames[min_frame_index_1].size(); + reference_cog_2 /= reference_frames[min_frame_index_2].size(); + std::vector tmp_reference_frame_1(reference_frames[min_frame_index_1].size()); + std::vector tmp_reference_frame_2(reference_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1; + tmp_reference_frame_2[i_atom] = reference_frames[min_frame_index_2][i_atom] - reference_cog_2; + } + std::vector tmp_reference_fitting_frame_1; + std::vector tmp_reference_fitting_frame_2; + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_2; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom]; + reference_fitting_cog_2 += reference_fitting_frames[min_frame_index_2][i_atom]; + } + reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size(); + reference_fitting_cog_2 /= reference_fitting_frames[min_frame_index_2].size(); + tmp_reference_fitting_frame_1.resize(reference_fitting_frames[min_frame_index_1].size()); + tmp_reference_fitting_frame_2.resize(reference_fitting_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1; + tmp_reference_fitting_frame_2[i_atom] = reference_fitting_frames[min_frame_index_2][i_atom] - reference_fitting_cog_2; + } + rot_v4.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_2); + } else { + rot_v4.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos; + v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom]; + // v4 only computes in gzpath + // v4 = s_m - s_(m-1) + v4[i_atom] = rot_v4.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + v3 = v4; + } else { + cvm::atom_pos reference_cog_3; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_3 += reference_frames[min_frame_index_3][i_atom]; + } + reference_cog_3 /= reference_frames[min_frame_index_3].size(); + std::vector tmp_reference_frame_3(reference_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_3[i_atom] = reference_frames[min_frame_index_3][i_atom] - reference_cog_3; + } + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_3; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_3].size(); ++i_atom) { + reference_fitting_cog_3 += reference_fitting_frames[min_frame_index_3][i_atom]; + } + reference_fitting_cog_3 /= reference_fitting_frames[min_frame_index_3].size(); + std::vector tmp_reference_fitting_frame_3(reference_fitting_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_3].size(); ++i_atom) { + tmp_reference_fitting_frame_3[i_atom] = reference_fitting_frames[min_frame_index_3][i_atom] - reference_fitting_cog_3; + } + rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_3); + } else { + rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + // v3 = s_(m+1) - s_m + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + } + } +} + +void colvar::gzpath::calc_value() { + computeValue(); + x = z; +} + +void colvar::gzpath::calc_gradients() { + computeDerivatives(); + cvm::rvector tmp_atom_grad_v1, tmp_atom_grad_v2; + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_atom_grad_v1 = -1.0 * dzdv1[i_atom]; + tmp_atom_grad_v2 = dzdv2[i_atom]; + (*(comp_atoms[min_frame_index_1]))[i_atom].grad += tmp_atom_grad_v1; + (*(comp_atoms[min_frame_index_2]))[i_atom].grad += tmp_atom_grad_v2; + } +} + +void colvar::gzpath::apply_force(colvarvalue const &force) { + // The force applied to this CV is scalar type + cvm::real const &F = force.real_value; + (*(comp_atoms[min_frame_index_1])).apply_colvar_force(F); + (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F); +} + +colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) { + GeometricPathCV::init_string_cv_map(string_cv_map); + // Lookup all available sub-cvcs + for (auto it_cv_map = string_cv_map.begin(); it_cv_map != string_cv_map.end(); ++it_cv_map) { + if (key_lookup(conf, it_cv_map->first.c_str())) { + std::vector sub_cvc_confs; + get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); + for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { + cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + } + } + } + // Sort all sub CVs by their names + std::sort(cv.begin(), cv.end(), compareColvarComponent); + for (auto it_sub_cv = cv.begin(); it_sub_cv != cv.end(); ++it_sub_cv) { + for (auto it_atom_group = (*it_sub_cv)->atom_groups.begin(); it_atom_group != (*it_sub_cv)->atom_groups.end(); ++it_atom_group) { + register_atom_group(*it_atom_group); + } + } + x.type(cv[0]->value()); + x.reset(); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + disable(f_cvc_explicit_gradient); + } +} + +cvm::real colvar::linearCombination::getPolynomialFactorOfCVGradient(size_t i_cv) const { + cvm::real factor_polynomial = 1.0; + if (cv[i_cv]->value().type() == colvarvalue::type_scalar) { + factor_polynomial = cv[i_cv]->sup_coeff * cv[i_cv]->sup_np * cvm::pow(cv[i_cv]->value().real_value, cv[i_cv]->sup_np - 1); + } else { + factor_polynomial = cv[i_cv]->sup_coeff; + } + return factor_polynomial; +} + +colvar::linearCombination::~linearCombination() { + for (auto it = cv.begin(); it != cv.end(); ++it) { + delete (*it); + } +} + +void colvar::linearCombination::calc_value() { + x.reset(); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_value(); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + x += cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + } else { + x += cv[i_cv]->sup_coeff * current_cv_value; + } + } +} + +void colvar::linearCombination::calc_gradients() { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_gradients(); + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; + } + } + } + } + } +} + +void colvar::linearCombination::apply_force(colvarvalue const &force) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV us explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com) + ) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } else { + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + colvarvalue cv_force = force.real_value * factor_polynomial; + cv[i_cv]->apply_force(cv_force); + } + } +} + +colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { + GeometricPathCV::init_string_cv_map(string_cv_map); + // Lookup all available sub-cvcs + for (auto it_cv_map = string_cv_map.begin(); it_cv_map != string_cv_map.end(); ++it_cv_map) { + if (key_lookup(conf, it_cv_map->first.c_str())) { + std::vector sub_cvc_confs; + get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); + for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { + cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + } + } + } + // Sort all sub CVs by their names + std::sort(cv.begin(), cv.end(), compareColvarComponent); + // Register atom groups and determine the colvar type for reference + std::vector tmp_cv; + for (auto it_sub_cv = cv.begin(); it_sub_cv != cv.end(); ++it_sub_cv) { + for (auto it_atom_group = (*it_sub_cv)->atom_groups.begin(); it_atom_group != (*it_sub_cv)->atom_groups.end(); ++it_atom_group) { + register_atom_group(*it_atom_group); + } + colvarvalue tmp_i_cv((*it_sub_cv)->value()); + tmp_i_cv.reset(); + tmp_cv.push_back(tmp_i_cv); + } + // Read path file + // Lookup all reference CV values + std::string path_filename; + get_keyval(conf, "pathFile", path_filename); + cvm::log(std::string("Reading path file: ") + path_filename + std::string("\n")); + std::ifstream ifs_path(path_filename); + if (!ifs_path.is_open()) { + cvm::error("Error: failed to open path file.\n"); + } + std::string line; + const std::string token(" "); + total_reference_frames = 0; + while (std::getline(ifs_path, line)) { + std::vector fields; + split_string(line, token, fields); + size_t num_value_required = 0; + for (size_t i_cv = 0; i_cv < tmp_cv.size(); ++i_cv) { + const size_t value_size = tmp_cv[i_cv].size(); + num_value_required += value_size; + cvm::log(std::string("Reading CV ") + cv[i_cv]->name + std::string(" with ") + cvm::to_str(value_size) + std::string(" value(s)\n")); + if (num_value_required <= fields.size()) { + size_t start_index = num_value_required - value_size; + for (size_t i = start_index; i < num_value_required; ++i) { + tmp_cv[i_cv][i] = std::atof(fields[i].c_str()); + cvm::log(fields[i] + std::string(" ")); + } + cvm::log(std::string("\n")); + } else { + cvm::error("Error: incorrect format of path file.\n"); + } + } + if (!fields.empty()) { + ref_cv.push_back(tmp_cv); + ++total_reference_frames; + } + } + x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + disable(f_cvc_explicit_gradient); + } +} + +void colvar::CVBasedPath::computeReferenceDistance(std::vector& result) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_value(); + } + for (size_t i_frame = 0; i_frame < ref_cv.size(); ++i_frame) { + cvm::real rmsd_i = 0.0; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + colvarvalue ref_cv_value(ref_cv[i_frame][i_cv]); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + // wrapping is already in dist2 + rmsd_i += cv[i_cv]->dist2(cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)), ref_cv_value.real_value); + } else { + rmsd_i += cv[i_cv]->dist2(cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value); + } + } + rmsd_i /= cvm::real(cv.size()); + rmsd_i = cvm::sqrt(rmsd_i); + result[i_frame] = rmsd_i; + } +} + +cvm::real colvar::CVBasedPath::getPolynomialFactorOfCVGradient(size_t i_cv) const { + cvm::real factor_polynomial = 1.0; + if (cv[i_cv]->value().type() == colvarvalue::type_scalar) { + factor_polynomial = cv[i_cv]->sup_coeff * cv[i_cv]->sup_np * cvm::pow(cv[i_cv]->value().real_value, cv[i_cv]->sup_np - 1); + } else { + factor_polynomial = cv[i_cv]->sup_coeff; + } + return factor_polynomial; +} + +colvar::CVBasedPath::~CVBasedPath() { + for (auto it = cv.begin(); it != cv.end(); ++it) { + delete (*it); + } +} + +colvar::gspathCV::gspathCV(std::string const &conf): CVBasedPath(conf) { + function_type = "gspathCV"; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + // Initialize variables for future calculation + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame); + x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + cvm::log("Geometric path s(σ) will use implicit gradients.\n"); + disable(f_cvc_explicit_gradient); + } +} + +colvar::gspathCV::~gspathCV() {} + +void colvar::gspathCV::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gspathCV::prepareVectors() { + // Compute v1, v2 and v3 + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // values of sub-cvc are computed in update_distances + // cv[i_cv]->calc_value(); + colvarvalue f1_ref_cv_i_value(ref_cv[min_frame_index_1][i_cv]); + colvarvalue f2_ref_cv_i_value(ref_cv[min_frame_index_2][i_cv]); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + v1[i_cv] = f1_ref_cv_i_value.real_value - cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + v2[i_cv] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)) - f2_ref_cv_i_value.real_value; + } else { + v1[i_cv] = f1_ref_cv_i_value - cv[i_cv]->sup_coeff * current_cv_value; + v2[i_cv] = cv[i_cv]->sup_coeff * current_cv_value - f2_ref_cv_i_value; + } + cv[i_cv]->wrap(v1[i_cv]); + cv[i_cv]->wrap(v2[i_cv]); + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_1][i_cv] - ref_cv[min_frame_index_2][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } else { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_3][i_cv] - ref_cv[min_frame_index_1][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } +} + +void colvar::gspathCV::calc_value() { + computeValue(); + x = s; +} + +void colvar::gspathCV::calc_gradients() { + computeDerivatives(); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // No matter whether the i-th cv uses implicit gradient, compute it first. + cv[i_cv]->calc_gradients(); + // If the gradient is not implicit, then add the gradients to its atom groups + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + // Temporary variables storing gradients + colvarvalue tmp_cv_grad_v1(cv[i_cv]->value()); + colvarvalue tmp_cv_grad_v2(cv[i_cv]->value()); + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // Loop over all elements of the corresponding colvar value + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // ds/dz, z = vector of CVs + tmp_cv_grad_v1[j_elem] = -1.0 * sign * 0.5 * dfdv1[i_cv][j_elem] / M; + tmp_cv_grad_v2[j_elem] = sign * 0.5 * dfdv2[i_cv][j_elem] / M; + // Apply the gradients to the atom groups in i-th cv + // Loop over all atom groups + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + // Loop over all atoms in the k-th atom group + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + // Chain rule + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * ((*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v1[j_elem] + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v2[j_elem]); + } + } + } + } + } +} + +void colvar::gspathCV::apply_force(colvarvalue const &force) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV us explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com) + ) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } else { + // Temporary variables storing gradients + colvarvalue tmp_cv_grad_v1(cv[i_cv]->value()); + colvarvalue tmp_cv_grad_v2(cv[i_cv]->value()); + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // ds/dz, z = vector of CVs + tmp_cv_grad_v1[j_elem] = -1.0 * sign * 0.5 * dfdv1[i_cv][j_elem] / M; + tmp_cv_grad_v2[j_elem] = sign * 0.5 * dfdv2[i_cv][j_elem] / M; + } + colvarvalue cv_force = force.real_value * factor_polynomial * (tmp_cv_grad_v1 + tmp_cv_grad_v2); + cv[i_cv]->apply_force(cv_force); + } + } +} + +colvar::gzpathCV::gzpathCV(std::string const &conf): CVBasedPath(conf) { + function_type = "gzpathCV"; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + // Initialize variables for future calculation + M = cvm::real(total_reference_frames - 1); + m = 1.0; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + bool b_use_z_square = false; + get_keyval(conf, "useZsquare", b_use_z_square, false); + if (b_use_z_square == true) { + cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); + } + GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); + x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + cvm::log("Geometric path z(σ) will use implicit gradients.\n"); + disable(f_cvc_explicit_gradient); + } +} + +colvar::gzpathCV::~gzpathCV() { +} + +void colvar::gzpathCV::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gzpathCV::prepareVectors() { + // Compute v1, v2 and v3 + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // values of sub-cvc are computed in update_distances + // cv[i_cv]->calc_value(); + colvarvalue f1_ref_cv_i_value(ref_cv[min_frame_index_1][i_cv]); + colvarvalue f2_ref_cv_i_value(ref_cv[min_frame_index_2][i_cv]); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + v1[i_cv] = f1_ref_cv_i_value.real_value - cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + v2[i_cv] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)) - f2_ref_cv_i_value.real_value; + } else { + v1[i_cv] = f1_ref_cv_i_value - cv[i_cv]->sup_coeff * current_cv_value; + v2[i_cv] = cv[i_cv]->sup_coeff * current_cv_value - f2_ref_cv_i_value; + } + v4[i_cv] = f1_ref_cv_i_value - f2_ref_cv_i_value; + cv[i_cv]->wrap(v1[i_cv]); + cv[i_cv]->wrap(v2[i_cv]); + cv[i_cv]->wrap(v4[i_cv]); + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_1][i_cv] - ref_cv[min_frame_index_2][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } else { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_3][i_cv] - ref_cv[min_frame_index_1][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } +} + +void colvar::gzpathCV::calc_value() { + computeValue(); + x = z; +} + +void colvar::gzpathCV::calc_gradients() { + computeDerivatives(); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // No matter whether the i-th cv uses implicit gradient, compute it first. + cv[i_cv]->calc_gradients(); + // If the gradient is not implicit, then add the gradients to its atom groups + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + // Temporary variables storing gradients + colvarvalue tmp_cv_grad_v1 = -1.0 * dzdv1[i_cv]; + colvarvalue tmp_cv_grad_v2 = 1.0 * dzdv2[i_cv]; + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // Apply the gradients to the atom groups in i-th cv + // Loop over all atom groups + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + // Loop over all atoms in the k-th atom group + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + // Chain rule + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * ((*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v1[j_elem] + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v2[j_elem]); + } + } + } + } + } +} + +void colvar::gzpathCV::apply_force(colvarvalue const &force) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV us explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } + else { + colvarvalue tmp_cv_grad_v1 = -1.0 * dzdv1[i_cv]; + colvarvalue tmp_cv_grad_v2 = 1.0 * dzdv2[i_cv]; + // Temporary variables storing gradients + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + colvarvalue cv_force = force.real_value * factor_polynomial * (tmp_cv_grad_v1 + tmp_cv_grad_v2); + cv[i_cv]->apply_force(cv_force); + } + } +} + +void GeometricPathCV::init_string_cv_map(std::map>& string_cv_map) { + string_cv_map["distance"] = [](const std::string& conf){return new colvar::distance(conf);}; + string_cv_map["dihedral"] = [](const std::string& conf){return new colvar::dihedral(conf);}; + string_cv_map["angle"] = [](const std::string& conf){return new colvar::angle(conf);}; + string_cv_map["rmsd"] = [](const std::string& conf){return new colvar::rmsd(conf);}; + string_cv_map["gyration"] = [](const std::string& conf){return new colvar::gyration(conf);}; + string_cv_map["inertia"] = [](const std::string& conf){return new colvar::inertia(conf);}; + string_cv_map["inertiaZ"] = [](const std::string& conf){return new colvar::inertia_z(conf);}; + string_cv_map["tilt"] = [](const std::string& conf){return new colvar::tilt(conf);}; + string_cv_map["distanceZ"] = [](const std::string& conf){return new colvar::distance_z(conf);}; + string_cv_map["distanceXY"] = [](const std::string& conf){return new colvar::distance_xy(conf);}; + string_cv_map["polarTheta"] = [](const std::string& conf){return new colvar::polar_theta(conf);}; + string_cv_map["polarPhi"] = [](const std::string& conf){return new colvar::polar_phi(conf);}; + string_cv_map["distanceVec"] = [](const std::string& conf){return new colvar::distance_vec(conf);}; + string_cv_map["orientationAngle"] = [](const std::string& conf){return new colvar::orientation_angle(conf);}; + string_cv_map["distancePairs"] = [](const std::string& conf){return new colvar::distance_pairs(conf);}; + string_cv_map["dipoleMagnitude"] = [](const std::string& conf){return new colvar::dipole_magnitude(conf);}; + string_cv_map["coordNum"] = [](const std::string& conf){return new colvar::coordnum(conf);}; + string_cv_map["selfCoordNum"] = [](const std::string& conf){return new colvar::selfcoordnum(conf);}; + string_cv_map["dipoleAngle"] = [](const std::string& conf){return new colvar::dipole_angle(conf);}; + string_cv_map["orientation"] = [](const std::string& conf){return new colvar::orientation(conf);}; + string_cv_map["orientationProj"] = [](const std::string& conf){return new colvar::orientation_proj(conf);}; + string_cv_map["eigenvector"] = [](const std::string& conf){return new colvar::eigenvector(conf);}; + string_cv_map["cartesian"] = [](const std::string& conf){return new colvar::cartesian(conf);}; + string_cv_map["alpha"] = [](const std::string& conf){return new colvar::alpha_angles(conf);}; + string_cv_map["dihedralPC"] = [](const std::string& conf){return new colvar::dihedPC(conf);}; + string_cv_map["linearCombination"] = [](const std::string& conf){return new colvar::linearCombination(conf);}; +} + +#endif diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp index b9f9c60cdb..aa61cdf1dc 100644 --- a/lib/colvars/colvarcomp_protein.cpp +++ b/lib/colvars/colvarcomp_protein.cpp @@ -7,6 +7,8 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index dc1a709edb..bc5ac3c57c 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -109,7 +109,9 @@ cvm::real colvar_grid_scalar::entropy() const { cvm::real sum = 0.0; for (size_t i = 0; i < nt; i++) { - sum += -1.0 * data[i] * cvm::logn(data[i]); + if (data[i] >0) { + sum += -1.0 * data[i] * cvm::logn(data[i]); + } } cvm::real bin_volume = 1.0; for (size_t id = 0; id < widths.size(); id++) { diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h index 2ba0566e49..7792b7d0df 100644 --- a/lib/colvars/colvargrid.h +++ b/lib/colvars/colvargrid.h @@ -557,11 +557,11 @@ public: data[i] *= a; } - /// \brief Assign all zero elements a scalar constant (fast loop) - inline void remove_zeros(cvm::real const &a) + /// \brief Assign values that are smaller than scalar constant the latter value (fast loop) + inline void remove_small_values(cvm::real const &a) { for (size_t i = 0; i < nt; i++) - if(data[i]==0) data[i] = a; + if(data[i] #include #include @@ -58,6 +57,28 @@ bool colvarparse::get_key_string_value(std::string const &conf, return b_found_any; } +bool colvarparse::get_key_string_multi_value(std::string const &conf, + char const *key, std::vector& data) +{ + bool b_found = false, b_found_any = false; + size_t save_pos = 0, found_count = 0; + + data.clear(); + + do { + std::string data_this = ""; + b_found = key_lookup(conf, key, &data_this, &save_pos); + if (b_found) { + if (!b_found_any) + b_found_any = true; + found_count++; + data.push_back(data_this); + } + } while (b_found); + + return b_found_any; +} + template void colvarparse::mark_key_set_user(std::string const &key_str, @@ -843,3 +864,18 @@ int colvarparse::check_braces(std::string const &conf, } return (brace_count != 0) ? INPUT_ERROR : COLVARS_OK; } + +void colvarparse::split_string(const std::string& data, const std::string& delim, std::vector& dest) { + size_t index = 0, new_index = 0; + std::string tmpstr; + while (index != data.length()) { + new_index = data.find(delim, index); + if (new_index != std::string::npos) tmpstr = data.substr(index, new_index - index); + else tmpstr = data.substr(index, data.length()); + if (!tmpstr.empty()) { + dest.push_back(tmpstr); + } + if (new_index == std::string::npos) break; + index = new_index + 1; + } +} diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h index 8501ee8c14..f4ead26601 100644 --- a/lib/colvars/colvarparse.h +++ b/lib/colvars/colvarparse.h @@ -212,6 +212,10 @@ protected: bool get_key_string_value(std::string const &conf, char const *key, std::string &data); + /// Get multiple strings from repeated instances of a same keyword + bool get_key_string_multi_value(std::string const &conf, + char const *key, std::vector& data); + /// Template for single-value keyword parsers template bool _get_keyval_scalar_(std::string const &conf, @@ -322,6 +326,12 @@ public: /// from this position static int check_braces(std::string const &conf, size_t const start_pos); + /// \brief Split a string with a specified delimiter into a vector + /// \param data The string to be splitted + /// \param delim A delimiter + /// \param dest A destination vector to store the splitted results + static void split_string(const std::string& data, const std::string& delim, std::vector& dest); + protected: /// \brief List of legal keywords for this object: this is updated diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index 5f8e82d30a..f077984556 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -7,8 +7,14 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#if !defined(WIN32) || defined(__CYGWIN__) +#include +#endif +#include + #include #include +#include #if defined(_OPENMP) #include @@ -704,6 +710,27 @@ std::ostream * colvarproxy_io::output_stream(std::string const &output_name, if (cvm::debug()) { cvm::log("Using colvarproxy::output_stream()\n"); } + + std::ostream *os = get_output_stream(output_name); + if (os != NULL) return os; + + if (!(mode & (std::ios_base::app | std::ios_base::ate))) { + backup_file(output_name); + } + std::ofstream *osf = new std::ofstream(output_name.c_str(), mode); + if (!osf->is_open()) { + cvm::error("Error: cannot write to file/channel \""+output_name+"\".\n", + FILE_ERROR); + return NULL; + } + output_stream_names.push_back(output_name); + output_files.push_back(osf); + return osf; +} + + +std::ostream *colvarproxy_io::get_output_stream(std::string const &output_name) +{ std::list::iterator osi = output_files.begin(); std::list::iterator osni = output_stream_names.begin(); for ( ; osi != output_files.end(); osi++, osni++) { @@ -711,21 +738,11 @@ std::ostream * colvarproxy_io::output_stream(std::string const &output_name, return *osi; } } - if (!(mode & (std::ios_base::app | std::ios_base::ate))) { - backup_file(output_name); - } - std::ofstream *os = new std::ofstream(output_name.c_str(), mode); - if (!os->is_open()) { - cvm::error("Error: cannot write to file/channel \""+output_name+"\".\n", - FILE_ERROR); - return NULL; - } - output_stream_names.push_back(output_name); - output_files.push_back(os); - return os; + return NULL; } + int colvarproxy_io::flush_output_stream(std::ostream *os) { std::list::iterator osi = output_files.begin(); @@ -761,10 +778,45 @@ int colvarproxy_io::close_output_stream(std::string const &output_name) int colvarproxy_io::backup_file(char const *filename) { + // TODO implement this using rename_file() return COLVARS_NOT_IMPLEMENTED; } +int colvarproxy_io::remove_file(char const *filename) +{ + if (std::remove(filename)) { + if (errno != ENOENT) { + return cvm::error("Error: in removing file \""+std::string(filename)+ + "\".\n.", + FILE_ERROR); + } + } + return COLVARS_OK; +} + + +int colvarproxy_io::rename_file(char const *filename, char const *newfilename) +{ + int error_code = COLVARS_OK; +#if defined(WIN32) && !defined(__CYGWIN__) + // On straight Windows, must remove the destination before renaming it + error_code |= remove_file(newfilename); +#endif + int rename_exit_code = 0; + while ((rename_exit_code = std::rename(filename, newfilename)) != 0) { + if (errno == EINTR) continue; + // Call log() instead of error to allow the next try + cvm::log("Error: in renaming file \""+std::string(filename)+"\" to \""+ + std::string(newfilename)+"\".\n."); + error_code |= FILE_ERROR; + if (errno == EXDEV) continue; + break; + } + return rename_exit_code ? error_code : COLVARS_OK; +} + + colvarproxy::colvarproxy() { @@ -826,4 +878,3 @@ int colvarproxy::get_version_from_string(char const *version_string) is >> newint; return newint; } - diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index 3bbdfe522e..21944106f1 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -571,7 +571,10 @@ public: /// if this is not open already, then open it virtual std::ostream *output_stream(std::string const &output_name, std::ios_base::openmode mode = - std::ios_base::out); + std::ios_base::out); + + /// Returns a reference to output_name if it exists, NULL otherwise + virtual std::ostream *get_output_stream(std::string const &output_name); /// \brief Flushes the given output channel virtual int flush_output_stream(std::ostream *os); @@ -588,6 +591,25 @@ public: return backup_file(filename.c_str()); } + /// Remove the given file + int remove_file(char const *filename); + + /// Remove the given file + inline int remove_file(std::string const &filename) + { + return remove_file(filename.c_str()); + } + + /// Rename the given file + int rename_file(char const *filename, char const *newfilename); + + /// Rename the given file + inline int rename_file(std::string const &filename, + std::string const &newfilename) + { + return rename_file(filename.c_str(), newfilename.c_str()); + } + /// \brief Prefix of the input state file inline std::string & input_prefix() { diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index 2521fdf872..0f1ee9a0a0 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,5 +1,5 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2019-04-26" +#define COLVARS_VERSION "2019-08-01" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h index 0a4f9fdf4f..d976f40510 100644 --- a/src/USER-COLVARS/colvarproxy_lammps_version.h +++ b/src/USER-COLVARS/colvarproxy_lammps_version.h @@ -1,5 +1,5 @@ #ifndef COLVARPROXY_VERSION -#define COLVARPROXY_VERSION "2019-04-09" +#define COLVARPROXY_VERSION "2019-08-01" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars From f9e34825f0f07ac60c97a593b363ee518e83ad56 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 16:42:52 -0400 Subject: [PATCH 090/138] workaround for xcode oddity with compiling voro++ --- cmake/Modules/Packages/VORONOI.cmake | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake index 5ce974a7ae..89fa70bf98 100644 --- a/cmake/Modules/Packages/VORONOI.cmake +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -18,8 +18,12 @@ if(PKG_VORONOI) else() set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}") endif() - string(APPEND VORO_BUILD_CFLAGS ${CMAKE_CXX_FLAGS}) - set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS}) + if(APPLE) + get_filename_component(VORO_CXX ${CMAKE_CXX_COMPILER} NAME_WE) + set(VORO_BUILD_OPTIONS CXX=${VORO_CXX} CFLAGS=${VORO_BUILD_CFLAGS}) + else() + set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS}) + endif() ExternalProject_Add(voro_build URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz From 5b4b418289c86fbed8a4fc93b72633e1cce304b9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 18:24:14 -0400 Subject: [PATCH 091/138] use check_language() instead of enable_language() to get fortran compiler name --- cmake/Modules/Packages/KIM.cmake | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index d9d028f6dc..31586bfbe0 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -20,9 +20,13 @@ if(PKG_KIM) message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool") endif() message(STATUS "KIM-API download requested - we will build our own") - enable_language(C) - enable_language(Fortran) + include(CheckLanguage) include(ExternalProject) + enable_language(C) + check_language(Fortran) + if(NOT CMAKE_Fortran_COMPILER) + message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler") + endif() ExternalProject_Add(kim_build URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz URL_MD5 6ac52e14ef52967fc7858220b208cba5 From f61cd68ca47aff365b76248d95e816b8b3aac687 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2019 20:43:33 -0400 Subject: [PATCH 092/138] add missing parenthesis --- src/KOKKOS/kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 6fd8f46e43..32550e8285 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -239,7 +239,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) #if defined(MPICH) && defined(MVAPICH2_VERSION) char* str; cuda_aware_flag = 0; - if (str = getenv("MV2_ENABLE_CUDA") + if ((str = getenv("MV2_ENABLE_CUDA"))) if ((strcmp(str,"1") == 0)) cuda_aware_flag = 1; From 5076f1a36c2d2ccbff93e621fa0460ebe6ca947c Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 2 Aug 2019 10:55:18 +0200 Subject: [PATCH 093/138] small clean-up of fix.txt --- doc/src/fix.txt | 77 +++++++++++++++++++++++-------------------------- 1 file changed, 36 insertions(+), 41 deletions(-) diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 294802c4fa..c64d61d949 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -169,7 +169,7 @@ accelerated styles exist. "addforce"_fix_addforce.html - add a force to each atom "addtorque"_fix_addtorque.html - "append/atoms"_fix_append_atoms.html - append atoms to a running simulation -"atc"_fix_atc.html - +"atc"_fix_atc.html - initiates a coupled MD/FE simulation "atom/swap"_fix_atom_swap.html - Monte Carlo atom type swapping "ave/atom"_fix_ave_atom.html - compute per-atom time-averaged quantities "ave/chunk"_fix_ave_chunk.html - compute per-chunk time-averaged quantities @@ -187,12 +187,12 @@ accelerated styles exist. "bond/swap"_fix_bond_swap.html - Monte Carlo bond swapping "box/relax"_fix_box_relax.html - relax box size during energy minimization "client/md"_fix_client_md.html - -"cmap"_fix_cmap.html - -"colvars"_fix_colvars.html - -"controller"_fix_controller.html - +"cmap"_fix_cmap.html - enables CMAP cross-terms of the CHARMM force field +"colvars"_fix_colvars.html - interface to the collective variables “Colvars” library +"controller"_fix_controller.html - "deform"_fix_deform.html - change the simulation box size/shape "deposit"_fix_deposit.html - add new atoms above a surface -"dpd/energy"_fix_dpd_energy.html - +"dpd/energy"_fix_dpd_energy.html - constant energy dissipative particle dynamics "drag"_fix_drag.html - drag atoms towards a defined coordinate "drude"_fix_drude.html - "drude/transform/direct"_fix_drude_transform.html - @@ -208,27 +208,26 @@ accelerated styles exist. "eos/table/rx"_fix_eos_table_rx.html - "evaporate"_fix_evaporate.html - remove atoms from simulation periodically "external"_fix_external.html - callback to an external driver program -"ffl"_fix_ffl.html - +"ffl"_fix_ffl.html - apply a Fast-Forward Langevin equation thermostat "filter/corotate"_fix_filter_corotate.html - "flow/gauss"_fix_flow_gauss.html - "freeze"_fix_freeze.html - freeze atoms in a granular simulation "gcmc"_fix_gcmc.html - grand canonical insertions/deletions -"gld"_fix_gcmc.html - generalized Langevin dynamics integrator -"gld"_fix_gld.html - -"gle"_fix_gle.html - +"gld"_fix_gld.html - generalized Langevin dynamics integrator +"gle"_fix_gle.html - generalized Langevin equation thermostat "gravity"_fix_gravity.html - add gravity to atoms in a granular simulation -"grem"_fix_grem.html - +"grem"_fix_grem.html - implements the generalized replica exchange method "halt"_fix_halt.html - terminate a dynamics run or minimization "heat"_fix_heat.html - add/subtract momentum-conserving heat "hyper/global"_fix_hyper_global.html - global hyperdynamics "hyper/local"_fix_hyper_local.html - local hyperdynamics -"imd"_fix_imd.html - +"imd"_fix_imd.html - implements the “Interactive MD” (IMD) protocol "indent"_fix_indent.html - impose force due to an indenter "ipi"_fix_ipi.html - "langevin"_fix_langevin.html - Langevin temperature control -"langevin/drude"_fix_langevin_drude.html - -"langevin/eff"_fix_langevin_eff.html - -"langevin/spin"_fix_langevin_spin.html - +"langevin/drude"_fix_langevin_drude.html - Langevin temperature control of Drude oscillators +"langevin/eff"_fix_langevin_eff.html - Langevin temperature control for the electron force field model +"langevin/spin"_fix_langevin_spin.html - Langevin temperature control for a spin or spin-lattice system "latte"_fix_latte.html - wrapper on LATTE density-functional tight-binding code "lb/fluid"_fix_lb_fluid.html - "lb/momentum"_fix_lb_momentum.html - @@ -238,62 +237,58 @@ accelerated styles exist. "lineforce"_fix_lineforce.html - constrain atoms to move in a line "manifoldforce"_fix_manifoldforce.html - "meso"_fix_meso.html - -"meso"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion -"meso/move"_fix_meso_move.html - +"meso/move"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion "meso/stationary"_fix_meso_stationary.html - "momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms "move"_fix_move.html - move atoms in a prescribed fashion "mscg"_fix_mscg.html - "msst"_fix_msst.html - multi-scale shock technique (MSST) integration -"mvv/dpd"_fix_mvv_dpd.html - -"mvv/edpd"_fix_mvv_dpd.html - -"mvv/tdpd"_fix_mvv_dpd.html - +"mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm +"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm +"mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm "neb"_fix_neb.html - nudged elastic band (NEB) spring forces "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover "nph/asphere"_fix_nph_asphere.html - NPH for aspherical particles -"nph/body"_fix_nph_body.html - -"nph/body"_fix_nve_body.html - NPH for body particles -"nph/eff"_fix_nh_eff.html - +"nph/body"_fix_nph_body.html - NPH for body particles +"nph/eff"_fix_nh_eff.html - NPH for nuclei and electrons in the electron force field model "nph/sphere"_fix_nph_sphere.html - NPH for spherical particles "nphug"_fix_nphug.html - constant-stress Hugoniostat integration "npt"_fix_nh.html - constant NPT time integration via Nose/Hoover "npt/asphere"_fix_npt_asphere.html - NPT for aspherical particles -"npt/body"_fix_npt_body.html - -"npt/body"_fix_nve_body.html - NPT for body particles -"npt/eff"_fix_nh_eff.html - +"npt/body"_fix_npt_body.html - NPT for body particles +"npt/eff"_fix_nh_eff.html - NPT for nuclei and electrons in the electron force field model "npt/sphere"_fix_npt_sphere.html - NPT for spherical particles "npt/uef"_fix_nh_uef.html - "nve"_fix_nve.html - constant NVE time integration "nve/asphere"_fix_nve_asphere.html - NVE for aspherical particles -"nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces" -"nve/awpmd"_fix_nve_awpmd.html - +"nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces +"nve/awpmd"_fix_nve_awpmd.html - NVE for the Antisymmetrized Wave Packet Molecular Dynamics model "nve/body"_fix_nve_body.html - NVE for body particles "nve/dot"_fix_nve_dot.html - "nve/dotc/langevin"_fix_nve_dotc_langevin.html - -"nve/eff"_fix_nve_eff.html - +"nve/eff"_fix_nve_eff.html - NVE for nuclei and electrons in the electron force field model "nve/limit"_fix_nve_limit.html - NVE with limited step length "nve/line"_fix_nve_line.html - NVE for line segments "nve/manifold/rattle"_fix_nve_manifold_rattle.html - "nve/noforce"_fix_nve_noforce.html - NVE without forces (v only) "nve/sphere"_fix_nve_sphere.html - NVE for spherical particles -"nve/spin"_fix_nve_spin.html - +"nve/spin"_fix_nve_spin.html - NVE for a spin or spin-lattice system "nve/tri"_fix_nve_tri.html - NVE for triangles -"nvk"_fix_nvk.html - -"nvt"_fix_nh.html - constant NVT time integration via Nose/Hoover +"nvk"_fix_nvk.html - constant kinetic energy time integration +"nvt"_fix_nh.html - NVT time integration via Nose/Hoover "nvt/asphere"_fix_nvt_asphere.html - NVT for aspherical particles -"nvt/body"_fix_nve_body.html - NVT for body particles -"nvt/body"_fix_nvt_body.html - -"nvt/eff"_fix_nh_eff.html - +"nvt/body"_fix_nvt_body.html - NVT for body particles +"nvt/eff"_fix_nh_eff.html - NVE for nuclei and electrons in the electron force field model "nvt/manifold/rattle"_fix_nvt_manifold_rattle.html - "nvt/sllod"_fix_nvt_sllod.html - NVT for NEMD with SLLOD equations -"nvt/sllod/eff"_fix_nvt_sllod_eff.html - +"nvt/sllod/eff"_fix_nvt_sllod_eff.html - NVT for NEMD with SLLOD equations for the electron force field model "nvt/sphere"_fix_nvt_sphere.html - NVT for spherical particles "nvt/uef"_fix_nh_uef.html - "oneway"_fix_oneway.html - constrain particles on move in one direction "orient/bcc"_fix_orient.html - add grain boundary migration force for BCC "orient/fcc"_fix_orient.html - add grain boundary migration force for FCC "phonon"_fix_phonon.html - -"pimd"_fix_pimd.html - +"pimd"_fix_pimd.html - Feynman path integral molecular dynamics "planeforce"_fix_planeforce.html - constrain atoms to move in a plane "plumed"_fix_plumed.html - wrapper on PLUMED free energy library "poems"_fix_poems.html - constrain clusters of atoms to move as coupled rigid bodies @@ -303,16 +298,16 @@ accelerated styles exist. "print"_fix_print.html - print text and variables during a simulation "property/atom"_fix_property_atom.html - add customized per-atom values "python/invoke"_fix_python_invoke.html - -"python/move"_fix_python_move.html - +"python/move"_fix_python_move.html - call a Python function during a simulation run "qbmsst"_fix_qbmsst.html - "qeq/comb"_fix_qeq_comb.html - charge equilibration for COMB potential "qeq/dynamic"_fix_qeq.html - charge equilibration via dynamic method "qeq/fire"_fix_qeq.html - charge equilibration via FIRE minimizer "qeq/point"_fix_qeq.html - charge equilibration via point method -"qeq/reax"_fix_qeq_reax.html - +"qeq/reax"_fix_qeq_reax.html - charge equilibration for ReaxFF potential "qeq/shielded"_fix_qeq.html - charge equilibration via shielded method "qeq/slater"_fix_qeq.html - charge equilibration via Slater method -"qmmm"_fix_qmmm.html - +"qmmm"_fix_qmmm.html - functionality to enable a quantum mechanics/molecular mechanics coupling "qtb"_fix_qtb.html - "rattle"_fix_shake.html - RATTLE constraints on bonds and/or angles "reax/c/bonds"_fix_reaxc_bonds.html - write out ReaxFF bond information @@ -335,7 +330,7 @@ accelerated styles exist. "saed/vtk"_fix_saed_vtk.html - "setforce"_fix_setforce.html - set the force on each atom "shake"_fix_shake.html - SHAKE constraints on bonds and/or angles -"shardlow"_fix_shardlow.html - +"shardlow"_fix_shardlow.html - integration of DPD equations of motion using the Shardlow splitting "smd"_fix_smd.html - "smd/adjust_dt"_fix_smd_adjust_dt.html - "smd/integrate_tlsph"_fix_smd_integrate_tlsph.html - @@ -355,7 +350,7 @@ accelerated styles exist. "temp/csld"_fix_temp_csvr.html - canonical sampling thermostat with Langevin dynamics "temp/csvr"_fix_temp_csvr.html - canonical sampling thermostat with Hamiltonian dynamics "temp/rescale"_fix_temp_rescale.html - temperature control by velocity rescaling -"temp/rescale/eff"_fix_temp_rescale_eff.html - +"temp/rescale/eff"_fix_temp_rescale_eff.html - temperature control by velocity rescaling in the electron force field model "tfmc"_fix_tfmc.html - perform force-bias Monte Carlo with time-stamped method "thermal/conductivity"_fix_thermal_conductivity.html - Muller-Plathe kinetic energy exchange for thermal conductivity calculation "ti/spring"_fix_ti_spring.html - From b5f19b93c24d27f90096c03e27877e57f53c5eab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2019 05:15:29 -0400 Subject: [PATCH 094/138] Step version string for next patch release --- doc/lammps.1 | 2 +- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 9a3d7e78c8..6539b85af9 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "31 July 2019" "2019-07-31" +.TH LAMMPS "2 August 2019" "2019-08-02" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 927ee780e4..85828f1d90 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -31 Jul 2019 version :c,h2 +2 Aug 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/src/version.h b/src/version.h index 9007966450..b74aa30172 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "31 Jul 2019" +#define LAMMPS_VERSION "2 Aug 2019" From 8fd28cd78d24bb2a3e7a126ad0614e03f1f42cfa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2019 08:40:59 -0400 Subject: [PATCH 095/138] fix typo --- doc/src/fix_rhok.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_rhok.txt b/doc/src/fix_rhok.txt index f013ebfae1..7f0a72d1b3 100644 --- a/doc/src/fix_rhok.txt +++ b/doc/src/fix_rhok.txt @@ -39,8 +39,8 @@ An example of using the interface pinning method is located in the [Restrictions:] -This fix is part of the MISC package. It is only enabled if LAMMPS -was built with that package. See the "Build +This fix is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. [Related commands:] From 9ed43e55f090ffef11cd71ea45f88cda2b57b371 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2019 08:41:34 -0400 Subject: [PATCH 096/138] add some more descriptions for fixes to list of style in fix command docs --- doc/src/fix.txt | 62 ++++++++++++++++++++++++------------------------- 1 file changed, 31 insertions(+), 31 deletions(-) diff --git a/doc/src/fix.txt b/doc/src/fix.txt index c64d61d949..409fde3503 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -165,9 +165,9 @@ page are followed by one or more of (g,i,k,o,t) to indicate which accelerated styles exist. "adapt"_fix_adapt.html - change a simulation parameter over time -"adapt/fep"_fix_adapt_fep.html - +"adapt/fep"_fix_adapt_fep.html - enhanced version of fix adapt "addforce"_fix_addforce.html - add a force to each atom -"addtorque"_fix_addtorque.html - +"addtorque"_fix_addtorque.html - add a torque to a group of atoms "append/atoms"_fix_append_atoms.html - append atoms to a running simulation "atc"_fix_atc.html - initiates a coupled MD/FE simulation "atom/swap"_fix_atom_swap.html - Monte Carlo atom type swapping @@ -176,29 +176,29 @@ accelerated styles exist. "ave/correlate"_fix_ave_correlate.html - compute/output time correlations "ave/correlate/long"_fix_ave_correlate_long.html - "ave/histo"_fix_ave_histo.html - compute/output time-averaged histograms -"ave/histo/weight"_fix_ave_histo.html - +"ave/histo/weight"_fix_ave_histo.html - weighted version of fix ave/histo "ave/time"_fix_ave_time.html - compute/output global time-averaged quantities "aveforce"_fix_aveforce.html - add an averaged force to each atom "balance"_fix_balance.html - perform dynamic load-balancing -"bocs"_fix_bocs.html - +"bocs"_fix_bocs.html - NPT style time integration with pressure correction "bond/break"_fix_bond_break.html - break bonds on the fly "bond/create"_fix_bond_create.html - create bonds on the fly -"bond/react"_fix_bond_react.html - +"bond/react"_fix_bond_react.html - apply topology changes to model reactions "bond/swap"_fix_bond_swap.html - Monte Carlo bond swapping "box/relax"_fix_box_relax.html - relax box size during energy minimization -"client/md"_fix_client_md.html - +"client/md"_fix_client_md.html - MD client for client/server simulations "cmap"_fix_cmap.html - enables CMAP cross-terms of the CHARMM force field "colvars"_fix_colvars.html - interface to the collective variables “Colvars” library -"controller"_fix_controller.html - +"controller"_fix_controller.html - apply control loop feedback mechanism "deform"_fix_deform.html - change the simulation box size/shape "deposit"_fix_deposit.html - add new atoms above a surface "dpd/energy"_fix_dpd_energy.html - constant energy dissipative particle dynamics "drag"_fix_drag.html - drag atoms towards a defined coordinate -"drude"_fix_drude.html - -"drude/transform/direct"_fix_drude_transform.html - -"drude/transform/inverse"_fix_drude_transform.html - +"drude"_fix_drude.html - part of Drude oscillator polarization model +"drude/transform/direct"_fix_drude_transform.html - part of Drude oscillator polarization model +"drude/transform/inverse"_fix_drude_transform.html - part of Drude oscillator polarization model "dt/reset"_fix_dt_reset.html - reset the timestep based on velocity, forces -"edpd/source"_fix_dpd_source.html - +"edpd/source"_fix_dpd_source.html - add heat source to eDPD simulations "efield"_fix_efield.html - impose electric field on system "ehex"_fix_ehex.html - enhanced heat exchange algorithm "electron/stopping"_fix_electron_stopping.html - electronic stopping power as a friction force @@ -209,8 +209,8 @@ accelerated styles exist. "evaporate"_fix_evaporate.html - remove atoms from simulation periodically "external"_fix_external.html - callback to an external driver program "ffl"_fix_ffl.html - apply a Fast-Forward Langevin equation thermostat -"filter/corotate"_fix_filter_corotate.html - -"flow/gauss"_fix_flow_gauss.html - +"filter/corotate"_fix_filter_corotate.html - implement corotation filter to allow larger timesteps with r-RESPA +"flow/gauss"_fix_flow_gauss.html - Gaussian dynamics for constant mass flux "freeze"_fix_freeze.html - freeze atoms in a granular simulation "gcmc"_fix_gcmc.html - grand canonical insertions/deletions "gld"_fix_gld.html - generalized Langevin dynamics integrator @@ -223,7 +223,7 @@ accelerated styles exist. "hyper/local"_fix_hyper_local.html - local hyperdynamics "imd"_fix_imd.html - implements the “Interactive MD” (IMD) protocol "indent"_fix_indent.html - impose force due to an indenter -"ipi"_fix_ipi.html - +"ipi"_fix_ipi.html - enable LAMMPS to run as a client for i-PI path-integral simulations "langevin"_fix_langevin.html - Langevin temperature control "langevin/drude"_fix_langevin_drude.html - Langevin temperature control of Drude oscillators "langevin/eff"_fix_langevin_eff.html - Langevin temperature control for the electron force field model @@ -235,13 +235,13 @@ accelerated styles exist. "lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html - "lb/viscous"_fix_lb_viscous.html - "lineforce"_fix_lineforce.html - constrain atoms to move in a line -"manifoldforce"_fix_manifoldforce.html - -"meso"_fix_meso.html - +"manifoldforce"_fix_manifoldforce.html - restrain atoms to a manifold during minimization +"meso"_fix_meso.html - time integration for SPH/DPDE particles "meso/move"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion "meso/stationary"_fix_meso_stationary.html - "momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms "move"_fix_move.html - move atoms in a prescribed fashion -"mscg"_fix_mscg.html - +"mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models "msst"_fix_msst.html - multi-scale shock technique (MSST) integration "mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm "mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm @@ -258,14 +258,14 @@ accelerated styles exist. "npt/body"_fix_npt_body.html - NPT for body particles "npt/eff"_fix_nh_eff.html - NPT for nuclei and electrons in the electron force field model "npt/sphere"_fix_npt_sphere.html - NPT for spherical particles -"npt/uef"_fix_nh_uef.html - +"npt/uef"_fix_nh_uef.html - NPT style time integration with diagonal flow "nve"_fix_nve.html - constant NVE time integration "nve/asphere"_fix_nve_asphere.html - NVE for aspherical particles "nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces "nve/awpmd"_fix_nve_awpmd.html - NVE for the Antisymmetrized Wave Packet Molecular Dynamics model "nve/body"_fix_nve_body.html - NVE for body particles -"nve/dot"_fix_nve_dot.html - -"nve/dotc/langevin"_fix_nve_dotc_langevin.html - +"nve/dot"_fix_nve_dot.html - rigid body constant energy time integrator for coarse grain models +"nve/dotc/langevin"_fix_nve_dotc_langevin.html - Langevin style rigid body time integrator for coarse grain models "nve/eff"_fix_nve_eff.html - NVE for nuclei and electrons in the electron force field model "nve/limit"_fix_nve_limit.html - NVE with limited step length "nve/line"_fix_nve_line.html - NVE for line segments @@ -283,11 +283,11 @@ accelerated styles exist. "nvt/sllod"_fix_nvt_sllod.html - NVT for NEMD with SLLOD equations "nvt/sllod/eff"_fix_nvt_sllod_eff.html - NVT for NEMD with SLLOD equations for the electron force field model "nvt/sphere"_fix_nvt_sphere.html - NVT for spherical particles -"nvt/uef"_fix_nh_uef.html - +"nvt/uef"_fix_nh_uef.html - NVT style time integration with diagonal flow "oneway"_fix_oneway.html - constrain particles on move in one direction "orient/bcc"_fix_orient.html - add grain boundary migration force for BCC "orient/fcc"_fix_orient.html - add grain boundary migration force for FCC -"phonon"_fix_phonon.html - +"phonon"_fix_phonon.html - calculate dynamical matrix from MD simulations "pimd"_fix_pimd.html - Feynman path integral molecular dynamics "planeforce"_fix_planeforce.html - constrain atoms to move in a plane "plumed"_fix_plumed.html - wrapper on PLUMED free energy library @@ -297,9 +297,9 @@ accelerated styles exist. "press/berendsen"_fix_press_berendsen.html - pressure control by Berendsen barostat "print"_fix_print.html - print text and variables during a simulation "property/atom"_fix_property_atom.html - add customized per-atom values -"python/invoke"_fix_python_invoke.html - +"python/invoke"_fix_python_invoke.html - call a Python function during a simulation "python/move"_fix_python_move.html - call a Python function during a simulation run -"qbmsst"_fix_qbmsst.html - +"qbmsst"_fix_qbmsst.html - quantum bath multi-scale shock technique time integrator "qeq/comb"_fix_qeq_comb.html - charge equilibration for COMB potential "qeq/dynamic"_fix_qeq.html - charge equilibration via dynamic method "qeq/fire"_fix_qeq.html - charge equilibration via FIRE minimizer @@ -308,13 +308,13 @@ accelerated styles exist. "qeq/shielded"_fix_qeq.html - charge equilibration via shielded method "qeq/slater"_fix_qeq.html - charge equilibration via Slater method "qmmm"_fix_qmmm.html - functionality to enable a quantum mechanics/molecular mechanics coupling -"qtb"_fix_qtb.html - +"qtb"_fix_qtb.html - implement quantum thermal bath scheme "rattle"_fix_shake.html - RATTLE constraints on bonds and/or angles "reax/c/bonds"_fix_reaxc_bonds.html - write out ReaxFF bond information "reax/c/species"_fix_reaxc_species.html - write out ReaxFF molecule information "recenter"_fix_recenter.html - constrain the center-of-mass position of a group of atoms "restrain"_fix_restrain.html - constrain a bond, angle, dihedral -"rhok"_fix_rhok.html - +"rhok"_fix_rhok.html - add bias potential for long-range ordered systems "rigid"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NVE integration "rigid/meso"_fix_rigid_meso.html - constrain clusters of mesoscopic SPH/SDPD particles to move as a rigid body "rigid/nph"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPH integration @@ -327,11 +327,11 @@ accelerated styles exist. "rigid/nvt/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVT integration "rigid/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVE integration "rx"_fix_rx.html - -"saed/vtk"_fix_saed_vtk.html - +"saed/vtk"_fix_saed_vtk.html - "setforce"_fix_setforce.html - set the force on each atom "shake"_fix_shake.html - SHAKE constraints on bonds and/or angles "shardlow"_fix_shardlow.html - integration of DPD equations of motion using the Shardlow splitting -"smd"_fix_smd.html - +"smd"_fix_smd.html - applied a steered MD force to a group "smd/adjust_dt"_fix_smd_adjust_dt.html - "smd/integrate_tlsph"_fix_smd_integrate_tlsph.html - "smd/integrate_ulsph"_fix_smd_integrate_ulsph.html - @@ -356,7 +356,7 @@ accelerated styles exist. "ti/spring"_fix_ti_spring.html - "tmd"_fix_tmd.html - guide a group of atoms to a new configuration "ttm"_fix_ttm.html - two-temperature model for electronic/atomic coupling -"ttm/mod"_fix_ttm.html - +"ttm/mod"_fix_ttm.html - enhanced two-temperature model with additional options "tune/kspace"_fix_tune_kspace.html - auto-tune KSpace parameters "vector"_fix_vector.html - accumulate a global vector every N timesteps "viscosity"_fix_viscosity.html - Muller-Plathe momentum exchange for viscosity calculation @@ -364,7 +364,7 @@ accelerated styles exist. "wall/body/polygon"_fix_wall_body_polygon.html - "wall/body/polyhedron"_fix_wall_body_polyhedron.html - "wall/colloid"_fix_wall.html - Lennard-Jones wall interacting with finite-size particles -"wall/ees"_fix_wall_ees.html - +"wall/ees"_fix_wall_ees.html - wall for ellipsoidal particles "wall/gran"_fix_wall_gran.html - frictional wall(s) for granular simulations "wall/gran/region"_fix_wall_gran_region.html - "wall/harmonic"_fix_wall.html - harmonic spring wall @@ -374,7 +374,7 @@ accelerated styles exist. "wall/piston"_fix_wall_piston.html - moving reflective piston wall "wall/reflect"_fix_wall_reflect.html - reflecting wall(s) "wall/region"_fix_wall_region.html - use region surface as wall -"wall/region/ees"_fix_wall_ees.html - +"wall/region/ees"_fix_wall_ees.html - use region surface as wall for ellipsoidal particles "wall/srd"_fix_wall_srd.html - slip/no-slip wall for SRD particles :ul [Restrictions:] From d750cc02c0518739bc2f2ad4c1c4552d644cfe63 Mon Sep 17 00:00:00 2001 From: Anne Gunn Date: Wed, 31 Jul 2019 14:26:21 -0600 Subject: [PATCH 097/138] Changed the code in the read_F_table function to conform to the "expected behavior" description in #1572. Adopted a best-of-both-worlds approach, though, and processed the whole input file all the way through, emitting a message for each problem found, before issuing a final error message to stop processing. Updated doc to clarify requirement for uniform spacing of pressure correction points. --- doc/src/fix_bocs.txt | 4 +- src/USER-BOCS/fix_bocs.cpp | 76 +++++++++++++++++++++++++++++--------- 2 files changed, 60 insertions(+), 20 deletions(-) diff --git a/doc/src/fix_bocs.txt b/doc/src/fix_bocs.txt index db9c35069c..bb7ac3713c 100644 --- a/doc/src/fix_bocs.txt +++ b/doc/src/fix_bocs.txt @@ -47,13 +47,13 @@ or {cubic_spline}. With either spline method, the only argument that needs to follow it is the name of a file that contains the desired pressure correction -as a function of volume. The file should be formatted so each line has: +as a function of volume. The file must be formatted so each line has: Volume_i, PressureCorrection_i :pre Note both the COMMA and the SPACE separating the volume's value and its corresponding pressure correction. The volumes in the file -should be uniformly spaced. Both the volumes and the pressure corrections +must be uniformly spaced. Both the volumes and the pressure corrections should be provided in the proper units, e.g. if you are using {units real}, the volumes should all be in cubic angstroms, and the pressure corrections should all be in atmospheres. Furthermore, the table should start/end at a diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp index 936e5ff58e..adce231bf1 100644 --- a/src/USER-BOCS/fix_bocs.cpp +++ b/src/USER-BOCS/fix_bocs.cpp @@ -59,6 +59,9 @@ enum{NOBIAS,BIAS}; enum{NONE,XYZ,XY,YZ,XZ}; enum{ISO,ANISO,TRICLINIC}; +// NB: Keep error and warning messages less than 255 chars long. +const int MAX_MESSAGE_LENGTH = 256; + /* ---------------------------------------------------------------------- NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion ---------------------------------------------------------------------- */ @@ -630,24 +633,32 @@ int FixBocs::read_F_table( char *filename, int p_basis_type ) double **data = (double **) calloc(N_columns,sizeof(double *)); char * line = (char *) calloc(200,sizeof(char)); + bool badInput = false; + char badDataMsg[MAX_MESSAGE_LENGTH]; fpi = fopen(filename,"r"); if (fpi) { while (fgets(line,199,fpi)) { ++n_entries; } - fclose(fpi); + for (i = 0; i < N_columns; ++i) { data[i] = (double *) calloc(n_entries,sizeof(double)); } - } else { - char errmsg[128]; - snprintf(errmsg,128,"Unable to open file: %s\n",filename); - error->all(FLERR,errmsg); - } - n_entries = 0; - fpi = fopen(filename,"r"); - if (fpi) { + // Don't need to re-open the file to make a second pass through it + // simply rewind to beginning + rewind(fpi); + + double stdVolumeInterval = 0.0; + double currVolumeInterval = 0.0; + // When comparing doubles/floats, we need an Epsilon. + // The literature indicates getting this value right in the + // general case can be pretty complicated. I don't think it + // needs to be complicated here, though. At least based on the + // sample data I've seen where the volume values are fairly + // large. + const double volumeIntervalTolerance = 0.001; + n_entries = 0; while( fgets(line,199,fpi)) { ++n_entries; test_sscanf = sscanf(line," %f , %f ",&f1, &f2); @@ -655,19 +666,47 @@ int FixBocs::read_F_table( char *filename, int p_basis_type ) { data[0][n_entries-1] = (double) f1; data[1][n_entries-1] = (double) f2; + if (n_entries == 2) { + stdVolumeInterval = data[0][n_entries-1] - data[0][n_entries-2]; + } + else if (n_entries > 2) { + currVolumeInterval = data[0][n_entries-1] - data[0][n_entries-2]; + if (fabs(currVolumeInterval - stdVolumeInterval) > volumeIntervalTolerance) { + snprintf(badDataMsg,MAX_MESSAGE_LENGTH, + "BAD VOLUME INTERVAL: spline analysis requires uniform" + " volume distribution, found inconsistent volume" + " differential, line %d of file %s\n\tline: %s", + n_entries,filename,line); + error->message(FLERR,badDataMsg); + badInput = true; + } + } + // no else -- first entry is simply ignored } else { - fprintf(stderr,"WARNING: did not find 2 comma separated values in " - "line %d of file %s\n\tline: %s",n_entries,filename,line); + snprintf(badDataMsg,MAX_MESSAGE_LENGTH, + "BAD INPUT FORMAT: did not find 2 comma separated numeric" + " values in line %d of file %s\n\tline: %s", + n_entries,filename,line); + error->message(FLERR,badDataMsg); + badInput = true; } } - } else { - char errmsg[128]; - snprintf(errmsg,128,"Unable to open file: %s\n",filename); + fclose(fpi); + } + else { + char errmsg[MAX_MESSAGE_LENGTH]; + snprintf(errmsg,MAX_MESSAGE_LENGTH,"Unable to open file: %s\n",filename); + error->all(FLERR,errmsg); + } + + if (badInput) { + char errmsg[MAX_MESSAGE_LENGTH]; + snprintf(errmsg,MAX_MESSAGE_LENGTH, + "Bad volume / pressure-correction data: %s\nSee details above",filename); error->all(FLERR,errmsg); } - fclose(fpi); if (p_basis_type == 1) { @@ -691,9 +730,10 @@ int FixBocs::read_F_table( char *filename, int p_basis_type ) } else { - char * errmsg = (char *) calloc(70,sizeof(char)); - sprintf(errmsg,"ERROR: invalid p_basis_type value " - "of %d in read_F_table",p_basis_type); + char errmsg[MAX_MESSAGE_LENGTH]; + snprintf(errmsg, MAX_MESSAGE_LENGTH, + "ERROR: invalid p_basis_type value of %d in read_F_table", + p_basis_type); error->all(FLERR,errmsg); } // cleanup From eb7fa1b6cb6a545fc80a2f84c10b751d75bb5823 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 2 Aug 2019 17:04:59 -0400 Subject: [PATCH 098/138] Update CMake documentation --- cmake/README.md | 700 +++++++++++++++++++++++++++++----- doc/src/Build.txt | 1 + doc/src/Build_basics.txt | 24 ++ doc/src/Build_cmake.txt | 2 +- doc/src/Build_development.txt | 86 +++++ doc/src/Build_extras.txt | 6 +- doc/src/Packages_details.txt | 4 +- 7 files changed, 714 insertions(+), 109 deletions(-) create mode 100644 doc/src/Build_development.txt diff --git a/cmake/README.md b/cmake/README.md index c11326f9d5..95b2dd7447 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -33,12 +33,17 @@ tasks, act as a reference and provide examples of typical use cases. * [Package-Specific Configuration Options](#package-specific-configuration-options) * [KSPACE Package](#kspace-package) * [MKL](#mkl) - * [FFTW2](#fftw2) * [FFTW3](#fftw3) + * [BLAS](#blas) * [LAPACK](#lapack) * [PYTHON Package](#python-package) * [GPU Package](#gpu-package) + * [MESSAGE Package](#message-package) + * [MSCG Package](#mscg-package) * [VORONOI Package](#voronoi-package) + * [USER-LATTE Package](#user-latte-package) + * [USER-PLUMED Package](#user-plumed-package) + * [USER-SCAFACOS Package](#user-scafacos-package) * [USER-SMD Package](#user-smd-package) * [Optional Features](#optional-features) * [zlib support](#zlib-support) @@ -50,8 +55,6 @@ tasks, act as a reference and provide examples of typical use cases. * [Building with GNU Compilers](#building-with-gnu-compilers) * [Building with Intel Compilers](#building-with-intel-compilers) * [Building with LLVM/Clang Compilers](#building-with-llvmclang-compilers) - * [Examples](#examples) - ## Quick Start for the Impatient If you want to skip ahead and just run the compilation using `cmake`, please @@ -205,8 +208,10 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP Controls if debugging symbols are added to the generated binaries

-
Release (default)
+
RelWithDebInfo (default)
+
Release
Debug
+
MinSizeRel
@@ -249,6 +254,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP + + LAMMPS_LONGLONG_TO_LONG + Workaround if your system or MPI version does not recognize long long data types + +
+
off (default)
+
on
+
+ + LAMMPS_MEMALIGN controls the alignment of blocks of memory allocated by LAMMPS @@ -319,8 +334,8 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP - LAMMPS_LONGLONG_TO_LONG - Workaround if your system or MPI version does not recognize long long data types + BUILD_TOOLS + control whether to build LAMMPS tools
off (default)
@@ -561,23 +576,6 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
- - PKG_MEAM - -

A pair style for the modified embedded atom (MEAM) potential.

- -

Please note that the MEAM package has been superseded by the USER-MEAMC package, -which is a direct translation of the MEAM package to C++. USER-MEAMC contains -additional optimizations making it run faster than MEAM on most machines, while -providing the identical features and USER interface.

- - -
-
off (default)
-
on
-
- - PKG_MISC @@ -634,21 +632,6 @@ providing the identical features and USER interface.

- - PKG_REAX - - A pair style which wraps a Fortran library which implements the ReaxFF - potential, which is a universal reactive force field. See the USER-REAXC - package for an alternate implementation in C/C++. Also a fix reax/bonds - command for monitoring molecules as bonds are created and destroyed. - - -
-
off (default)
-
on
-
- - PKG_REPLICA @@ -695,6 +678,16 @@ providing the identical features and USER interface.

+ + PKG_SPIN + Model atomic magnetic spins classically, coupled to atoms moving in the usual manner via MD. Various pair, fix, and compute styles. + +
+
off (default)
+
on
+
+ + PKG_SNAP @@ -757,6 +750,16 @@ providing the identical features and USER interface.

+ + PKG_MESSAGE + Commands to use LAMMPS as either a client or server and couple it to another application. + +
+
off (default)
+
on
+
+ + PKG_MSCG @@ -811,6 +814,18 @@ providing the identical features and USER interface.

+ + PKG_VORONOI + + A compute command which calculates the Voronoi tesselation of a collection of atoms by wrapping the Voro++ library. This can be used to calculate the local volume or each atoms or its near neighbors. + + +
+
off (default)
+
on
+
+ + @@ -825,6 +840,16 @@ providing the identical features and USER interface.

+ + PKG_USER-ADIOS + ADIOS is a high-performance I/O library. This package implements the dump “atom/adios” and dump “custom/adios” commands to write data using the ADIOS library. + +
+
off (default)
+
on
+
+ + PKG_USER-ATC @@ -853,6 +878,18 @@ providing the identical features and USER interface.

+ + PKG_USER-BOCS + + This package provides fix bocs, a modified version of fix npt which includes the pressure correction to the barostat as outlined in: N. J. H. Dunn and W. G. Noid, “Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids,” J. Chem. Phys. 143, 243148 (2015). + + +
+
off (default)
+
on
+
+ + PKG_USER-CGDNA @@ -1142,6 +1179,30 @@ providing the identical features and USER interface.

+ + PKG_USER-PLUMED + + The fix plumed command allows you to use the PLUMED free energy plugin for molecular dynamics to analyze and bias your LAMMPS trajectory on the fly. The PLUMED library is called from within the LAMMPS input script by using the fix plumed command. + + +
+
off (default)
+
on
+
+ + + + PKG_USER-PTM + + A compute ptm/atom command that calculates local structure characterization using the Polyhedral Template Matching methodology. + + +
+
off (default)
+
on
+
+ + PKG_USER-QTB @@ -1197,6 +1258,33 @@ providing the identical features and USER interface.

+ + PKG_USER-SCAFACOS + + A KSpace style which wraps the ScaFaCoS Coulomb solver library to compute long-range Coulombic interactions. + + +
+
off (default)
+
on
+
+ + + + PKG_USER-SDPD + + A pair style for smoothed dissipative particle dynamics (SDPD), which is an + extension of smoothed particle hydrodynamics (SPH) to mesoscale where thermal + fluctuations are important (see the USER-SPH package). Also two fixes for + moving and rigid body integration of SPH/SDPD particles (particles of + atom_style meso). + +
+
off (default)
+
on
+
+ + PKG_USER-SMD @@ -1280,6 +1368,23 @@ providing the identical features and USER interface.

+ + PKG_USER-YAFF + + Some potentials that are also implemented in the Yet Another Force Field (YAFF) code. + The expressions and their use are discussed in the following papers: + + + +
+
off (default)
+
on
+
+ + @@ -1300,14 +1405,27 @@ providing the identical features and USER interface.

FFT

FFT library for KSPACE package

-

If either MKL or FFTW is selected cmake will try to locate these libraries automatically. To control which one should be used please see the options below for each FFT library.

+

If either MKL or FFTW is selected cmake will try to locate + these libraries automatically. To control which one should be used please see + the options below for each FFT library. Otherwise it will default to KISS + FFT.

-
KISS
FFTW3
FFTW2
MKL
+
KISS (default)
+
+ + + + FFT_SINGLE + Use single-precision floating-point in FFT + +
+
off (default = double precision)
+
on
@@ -1325,60 +1443,6 @@ providing the identical features and USER interface.

-### MKL - - - - - - - - - - - - - - - - - - - - - -
OptionDescriptionValues
MKL_INCLUDE_DIRS -
MKL_LIBRARIES -
- -TODO static vs dynamic linking - -### FFTW2 - - - - - - - - - - - - - - - - - - - - - -
OptionDescriptionValues
FFTW2_INCLUDE_DIRS -
FFTW2_LIBRARIES -
- ### FFTW3 @@ -1392,24 +1456,57 @@ TODO static vs dynamic linking - + - +
FFTW3_INCLUDE_DIRSpath to FFTW3 include files
FFTW3_LIBRARIESlist of paths to FFTW3 libraries
+### MKL + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
MKL_INCLUDE_DIRSpath to MKL include files +
MKL_LIBRARIESlist of paths to MKL libraries +
+ +### BLAS + +See [FindBLAS documentation](https://cmake.org/cmake/help/latest/module/FindBLAS.html) + ### LAPACK -TODO + +See [FindLAPACK documentation](https://cmake.org/cmake/help/latest/module/FindLAPACK.html) ### PYTHON Package +See [FindPYTHON documentation](https://cmake.org/cmake/help/latest/module/FindPython.html) + ### USER-INTEL Package @@ -1499,10 +1596,11 @@ target API. @@ -1534,13 +1632,14 @@ target API.
sm_20 (Fermi)
-
sm_30 (Kepler)
+
sm_30 (Kepler) (default)
sm_50 (Maxwell)
sm_60 (Pascal)
sm_70 (Volta)
+
sm_75 (Turing)
-### VORONOI Package +### KIM Package -TODO +Requires installation of the KIM library with API v2 -### USER-SMD Package - -Requires a Eigen3 installation +If `DOWNLOAD_KIM` is set, the KIM library will be downloaded and built inside +the CMake build directory. If the KIM library is already on your system (in a +location CMake cannot find it), set the `PKG_CONFIG_PATH` environment variable +so that `libkim-api` can be found. @@ -1551,9 +1650,323 @@ Requires a Eigen3 installation + + + + + + +
DOWNLOAD_KIMDownload KIM API v2 and compile it as part of the build. +
+
off (default)
+
on
+
+
+ +### MESSAGE Package + +This package can optionally include support for messaging via sockets, using the open-source [ZeroMQ library](http://zeromq.org/), which must be installed on your system. + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
MESSAGE_ZMQBuild with ZeroMQ support +
+
off (default)
+
on
+
+
ZMQ_LIBRARY + ZMQ library file (only needed if at custom location) + +
ZMG_INCLUDE_DIR + Provide include directory of existing ZMQ installation (only needed if at custom location) + +
+ +### MSCG Package + +Requires installation of the MSCG library + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_MSCGDownload MSCG and compile it as part of the build +
+
off (default)
+
on
+
+
MSCG_LIBRARY + MSCG library file (only needed if at custom location) + +
MSCG_INCLUDE_DIR + Provide include directory of existing MSCG installation (only needed if at custom location) + +
+ +### VORONOI Package + +Requires installation of the Voro++ library + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_VORODownload Voro++ and compile it as part of the build +
+
off (default)
+
on
+
+
VORO_LIBRARY + Voro++ library file (only needed if at custom location) + +
VORO_INCLUDE_DIR + Provide include directory of existing Voro++ installation (only needed if at custom location) + +
+ +### USER-LATTE Package + +Requires installation of the LATTE library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_LATTEDownload LATTE and compile it as part of the build +
+
off (default)
+
on
+
+
LATTE_LIBRARY + LATTE library file (only needed if at custom location) + +
+ +### USER-PLUMED Package + +Requires installation of the PLUMED library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_PLUMEDDownload PLUMED and compile it as part of the build +
+
off (default)
+
on
+
+
PLUMED_MODE + Determines the linkage mode for the PLUMED library. + +
+
static (default)
+
shared
+
runtime
+
+
+ +### USER-LATTE Package + +Requires installation of the LATTE library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_LATTEDownload LATTE and compile it as part of the build +
+
off (default)
+
on
+
+
LATTE_LIBRARY + LATTE library file (only needed if at custom location) + +
+ +### USER-SMD Package + +Requires installation of the Eigen3 library + + + + + + + + + + + + + + + - + + + + +
OptionDescriptionValues
DOWNLOAD_EIGEN3Download Eigen3 and compile it as part of the build +
+
off (default)
+
on
+
+
EIGEN3_INCLUDE_DIR + Provide include directory of existing Eigen3 installation (only needed if at custom location) + +
+ + +### USER-SCAFACOS Package + +To build with this package, you must download and build the [ScaFaCoS Coulomb solver library](http://www.scafacos.de/) + + + + + + + + + + + + + + + + + + + + + + + @@ -1791,5 +2204,82 @@ cmake -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc -D CMAKE_Fortran_COMPIL cmake -D CMAKE_C_COMPILER=clang -D CMAKE_CXX_COMPILER=clang++ -D CMAKE_Fortran_COMPILER=flang ../cmake ``` +## LAMMPS Developer Options -## Examples + +
OptionDescriptionValues
DOWNLOAD_SCAFACOSDownload SCAFACOS and compile it as part of the build +
+
off (default)
+
on
+
+
SCAFACOS_LIBRARY + SCAFACOS library file (only needed if at custom location) + +
SCAFACOS_INCLUDE_DIR + SCAFACOS include directory (only needed if at custom location) +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
ENABLE_TESTINGControl wheather to add tests via CTest +
+
off (default)
+
on
+
+
LAMMPS_TESTING_SOURCE_DIRCustom location of lammps-testing repository (optional). If not specified it will download it via Git +
LAMMPS_TESTING_GIT_TAGIf lammps-testing repository is cloned, this is the tag/commit that will be checked out +
+
master (default)
+
+
ENABLE_COVERAGEEnables code coverage support via gcov and adds a gcovr build target to generate a coverage report. +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_ADDRESSEnables Address Sanitizer support when compiling using GCC or Clang for detecting memory leaks in binaries while running them. See https://clang.llvm.org/docs/AddressSanitizer.html +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_UNDEFINEDEnables Undefined Behavior Sanitizer support when compiling using GCC or Clang for detecting code that is running into undefined behavior of the language. See https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_THREADEnables Thread Sanitizer support when compiling using GCC or Clang for detecting data races in binaries while running them. See https://clang.llvm.org/docs/ThreadSanitizer.html +
+
off (default)
+
on
+
+
diff --git a/doc/src/Build.txt b/doc/src/Build.txt index df30af36f5..50d62ac889 100644 --- a/doc/src/Build.txt +++ b/doc/src/Build.txt @@ -29,6 +29,7 @@ as described on the "Install"_Install.html doc page. Build_package Build_extras Build_windows + Build_development END_RST --> diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt index fa4ef12586..411e7858ac 100644 --- a/doc/src/Build_basics.txt +++ b/doc/src/Build_basics.txt @@ -310,6 +310,30 @@ current LAMMPS version (HTML and PDF files), from the website :line +Build LAMMPS tools :h4,link(tools) + +Some tools described in "Auxiliary tools"_Tools.html can be built directly +using CMake or Make. + +[CMake variable]: + +-D BUILD_TOOLS=value # yes or no (default) :pre + +The generated binaries will also become part of the LAMMPS installation (see below) + +[Traditional make]: + +cd lammps/tools +make all # build all binaries of tools +make binary2txt # build only binary2txt tool +make chain # build only chain tool +make micelle2d # build only micelle2d tool +make thermo_extract # build only thermo_extract tool +:pre + +:line + + Install LAMMPS after a build :h4,link(install) After building LAMMPS, you may wish to copy the LAMMPS executable of diff --git a/doc/src/Build_cmake.txt b/doc/src/Build_cmake.txt index 6eb23b2bb5..b2411272eb 100644 --- a/doc/src/Build_cmake.txt +++ b/doc/src/Build_cmake.txt @@ -120,7 +120,7 @@ The argument can be preceeded or followed by various CMake command-line options. Several useful ones are: -D CMAKE_INSTALL_PREFIX=path # where to install LAMMPS executable/lib if desired --D CMAKE_BUILD_TYPE=type # type = Release or Debug +-D CMAKE_BUILD_TYPE=type # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug -G output # style of output CMake generates -DVARIABLE=value # setting for a LAMMPS feature to enable -D VARIABLE=value # ditto, but cannot come after CMakeLists.txt dir diff --git a/doc/src/Build_development.txt b/doc/src/Build_development.txt new file mode 100644 index 0000000000..7ce4b0e8a6 --- /dev/null +++ b/doc/src/Build_development.txt @@ -0,0 +1,86 @@ +"Higher level section"_Build.html - "LAMMPS WWW Site"_lws - "LAMMPS +Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +Development options (CMake only) :h3 + +The CMake build of LAMMPS has a few extra options which are useful during +development, testing or debugging. + +:line + +Verify compilation flags :h4,link(compilation) + +Sometimes it is necessary to verify the complete sequence of compilation flags +generated by the CMake build. To enable a more verbose output during +compilation you can use the following option. + +-D CMAKE_VERBOSE_MAKEFILE=value # value = no (default) or yes :pre + +Another way of doing this without reconfiguration is calling make with variable VERBOSE set to 1: + +make VERBOSE=1 :pre + +:line + +Address, Undefined Behavior, and Thread Sanitizer Support :h4,link(sanitizer) + +Compilers such as GCC and Clang support generating binaries which use different +sanitizers to detect problems in code during run-time. They can detect "memory leaks"_https://clang.llvm.org/docs/AddressSanitizer.html, +code that runs into "undefined behavior"_https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html of the +language and "data races"_https://clang.llvm.org/docs/ThreadSanitizer.html in threaded code. + +The following settings allow you enable these features if your compiler supports +it. Please note that they come with a performance hit. However, they are +usually faster than using tools like Valgrind. + +-D ENABLE_SANITIZE_ADDRESS=value # enable Address Sanitizer, value = no (default) or yes +-D ENABLE_SANITIZE_UNDEFINED=value # enable Undefined Behaviour Sanitizer, value = no (default) or yes +-D ENABLE_SANITIZE_THREAD=value # enable Thread Sanitizer, value = no (default) or yes +:pre + +:line + +Code Coverage and Testing :h4,link(testing) + +We do extensive regression testing of the LAMMPS code base on a continuous +basis. Some of the logic to do this has been added to the CMake build so +developers can run the tests directly on their workstation. + +NOTE: this is incomplete and only represents a small subset of tests that we run + +-D ENABLE_TESTING=value # enable simple run tests of LAMMPS, value = no (default) or yes +-D LAMMPS_TESTING_SOURCE_DIR=path # path to lammps-testing repository (option if in custom location) +-D LAMMPS_TESTING_GIT_TAG=value # version of lammps-testing repository that should be used, value = master (default) or custom git commit or tag +:pre + +If you enable testing in the CMake build it will create an additional target called "test". You can run them with: + +make test +:pre + +The test cases used come from the lammps-testing repository. They are +derivatives of the examples folder with some modifications to make the run +faster. + +You can also collect code coverage metrics while running the tests by enabling +coverage support during building. + +-D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes :pre + +This will also add the following targets to generate coverage reports after running the LAMMPS executable: + +make test # run tests first! +make gen_coverage_html # generate coverage report in HTML format +make gen_coverage_xml # generate coverage report in XML format +:pre + +These reports require GCOVR to be installed. The easiest way to do this to install it via pip: + +pip install git+https://github.com/gcovr/gcovr.git :pre +:pre diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index e6791de21b..b0bf0c9cd6 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -88,7 +88,7 @@ which GPU hardware to build for. # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA) -D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda # value = sm_XX, see below - # default is Cuda-compiler dependent, but typically sm_20 + # default is sm_30 -D CUDPP_OPT=value # optimization setting for GPU_API=cuda # enables CUDA Performance Primitives Optimizations # value = yes (default) or no @@ -354,6 +354,9 @@ be installed on your system. [CMake build]: -D MESSAGE_ZMQ=value # build with ZeroMQ support, value = no (default) or yes +-D ZMQ_LIBRARY=path # ZMQ library file (only needed if a custom location) +-D ZMQ_INCLUDE_DIR=path # ZMQ include directory (only needed if a custom location) +:pre [Traditional make]: @@ -366,6 +369,7 @@ simply invoke the lib/message/Install.py script with the specified args: make lib-message # print help message make lib-message args="-m -z" # build with MPI and socket (ZMQ) support make lib-message args="-s" # build as serial lib with no ZMQ support +:pre The build should produce two files: lib/message/cslib/src/libmessage.a and lib/message/Makefile.lammps. The latter is copied from an diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 43274a9606..47341239f7 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -1,4 +1,4 @@ -"Higher level section"_Packages.html - "LAMMPS WWW Site"_lws - "LAMMPS +tion"_Packages.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) @@ -1191,7 +1191,7 @@ USER-PLUMED package :link(PKG-USER-PLUMED),h4 The fix plumed command allows you to use the PLUMED free energy plugin for molecular dynamics to analyze and bias your LAMMPS trajectory on the fly. The PLUMED library is called from within the LAMMPS input -script by using the "fix plumed _fix_plumed.html command. +script by using the "fix plumed"_fix_plumed.html command. [Authors:] The "PLUMED library"_#PLUMED is written and maintained by Massimilliano Bonomi, Giovanni Bussi, Carlo Camiloni and Gareth From bd87b672327e10c8e1eaa3a99c8628ab0e9091b3 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 2 Aug 2019 17:35:26 -0400 Subject: [PATCH 099/138] Update false_positives.txt --- doc/utils/sphinx-config/false_positives.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 1dea229393..67252659bb 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2443,6 +2443,8 @@ Salles sandia Sandia sandybrown +Sanitizer +sanitizers sc scafacos SCAFACOS From 91fdd98fbc35f2a078e69551236786610a5190a9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2019 18:44:40 -0400 Subject: [PATCH 100/138] restore accidentally deleted text --- doc/src/Packages_details.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 47341239f7..eead133add 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -1,4 +1,4 @@ -tion"_Packages.html - "LAMMPS WWW Site"_lws - "LAMMPS +"Higher level section"_Packages.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) From 0774e92ecea9aeaed8a8f0ad1cea7cc635f44224 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2019 06:40:31 -0400 Subject: [PATCH 101/138] use KIM-API 2.1.2 consistently with CMake and conventional build system --- lib/kim/Install.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/kim/Install.py b/lib/kim/Install.py index de22950639..836b5ba205 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "kim-api-2.1.1" +version = "kim-api-2.1.2" # help message From faefcc776a70b490ee70c2522c5c2d99c6322ec4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2019 10:38:41 -0400 Subject: [PATCH 102/138] sched_getaffinity() is a Linux specific system call. add preprocessor guards --- src/USER-INTEL/verlet_lrt_intel.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index 2b28eea3a2..a3c05c46bc 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -102,18 +102,20 @@ void VerletLRTIntel::setup(int flag) } #if defined(_LMP_INTEL_LRT_PTHREAD) + #if defined(__linux) if (comm->me == 0) { cpu_set_t cpuset; sched_getaffinity(0, sizeof(cpuset), &cpuset); int my_cpu_count = CPU_COUNT(&cpuset); if (my_cpu_count < comm->nthreads + 1) { char str[128]; - sprintf(str,"Using %d threads per MPI, but only %d core(s) allocated" - " per MPI", + sprintf(str,"Using %d threads per MPI rank, but only %d core(s)" + " allocated for each MPI rank", comm->nthreads + 1, my_cpu_count); error->warning(FLERR, str); } } + #endif _kspace_ready = 0; _kspace_done = 0; From 5b3423c60eb48444f959fe63d5e03ec6b09c0571 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2019 11:16:14 -0400 Subject: [PATCH 103/138] tweaks for Linux to Windows cross-compilation --- cmake/CMakeLists.txt | 1 + cmake/presets/mingw-cross.cmake | 7 +++---- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 187b41e980..fd4cd51662 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -229,6 +229,7 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) enable_language(Fortran) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF]) add_library(linalg STATIC ${LAPACK_SOURCES}) + set(BLAS_LIBRARIES linalg) set(LAPACK_LIBRARIES linalg) else() list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index b53e5a7b93..2ac24490bc 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -3,9 +3,9 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD - USER-MEAMC USER-MESO USER-MISC USER-MOFFF USER-MOLFILE USER-OMP - USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD USER-SMD - USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF) + USER-MEAMC USER-MESO USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE + USER-OMP USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD + USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF) foreach(PKG ${WIN_PACKAGES}) set(PKG_${PKG} ON CACHE BOOL "" FORCE) @@ -14,4 +14,3 @@ endforeach() set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE) set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE) -set(INTEL_LRT_MODE "none" CACHE STRING "" FORCE) From d82ae64d16778523fb0460b4ac3894cf6ffd01dd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2019 11:16:55 -0400 Subject: [PATCH 104/138] minor tweak for consistency --- src/info.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index 21297c52c6..caa2d6fdd0 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -60,7 +60,7 @@ #include #endif -#if defined __linux +#if defined(__linux) #include #endif From b65ae605e5d8f6ce7b6225ddbafafc2188f86421 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 3 Aug 2019 15:17:18 -0400 Subject: [PATCH 105/138] Added one-liner for HTML-only docs in Build.txt --- doc/src/Build.txt | 3 ++- doc/src/Build_development.txt | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/doc/src/Build.txt b/doc/src/Build.txt index 50d62ac889..8906549350 100644 --- a/doc/src/Build.txt +++ b/doc/src/Build.txt @@ -42,7 +42,8 @@ END_RST --> "Optional build settings"_Build_settings.html "Include packages in build"_Build_package.html "Packages with extra build options"_Build_extras.html -"Notes for building LAMMPS on Windows"_Build_windows.html :all(b) +"Notes for building LAMMPS on Windows"_Build_windows.html +"Development build options (CMake only)"_Build_development.html :all(b) If you have problems building LAMMPS, it is often due to software issues on your local machine. If you can, find a local expert to diff --git a/doc/src/Build_development.txt b/doc/src/Build_development.txt index 7ce4b0e8a6..16a3d3d20e 100644 --- a/doc/src/Build_development.txt +++ b/doc/src/Build_development.txt @@ -7,7 +7,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c :line -Development options (CMake only) :h3 +Development build options (CMake only) :h3 The CMake build of LAMMPS has a few extra options which are useful during development, testing or debugging. From 58d27403f15fc8e0e92bfa8f73f5665dd08a2753 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 4 Aug 2019 18:28:26 -0400 Subject: [PATCH 106/138] CMake tweaks to improve building LAMMPS for windows with mingw on Linux --- cmake/CMakeLists.txt | 29 +++++++++++++++++++++++++---- cmake/presets/mingw-cross.cmake | 3 +++ 2 files changed, 28 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index fd4cd51662..e961fe25d3 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -133,6 +133,24 @@ foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) endforeach() +###################################################### +# download and unpack support binaries for compilation +# of windows binaries. +###################################################### +if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty") + file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz" + EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d) + execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86") + set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll") + elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64") + set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll") + endif() + set(OpenCL_INCLUDE_DIR "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include") +endif() + +###################################################### ###################################################### # packages with special compiler needs or external libs ###################################################### @@ -148,6 +166,7 @@ if(PKG_USER-ADIOS) endif() # do MPI detection after language activation, if MPI for these language is required +set(MPI_CXX_SKIP_MPICXX TRUE) find_package(MPI QUIET) option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) if(BUILD_MPI) @@ -175,11 +194,13 @@ add_definitions(-DLAMMPS_${LAMMPS_SIZES}) set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_${LAMMPS_SIZES}") # posix_memalign is not available on Windows -if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") +if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + set(LAMMPS_MEMALIGN "0" CACHE STRING "posix_memalign() is not available on Windows" FORCE) +else() set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable") - if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") - add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) - endif() +endif() +if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") + add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) endif() option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 2ac24490bc..fbec42529f 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -13,4 +13,7 @@ endforeach() set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE) +set(WITH_GZIP ON CACHE BOOL "" FORCE) +set(WITH_FFMPEG ON CACHE BOOL "" FORCE) set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE) +set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer") From f2757eaf4182a883583278295a8961b60b3aebd3 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 5 Aug 2019 13:58:11 -0400 Subject: [PATCH 107/138] Mention LAMMPS_LIB_SUFFIX in docs --- cmake/README.md | 11 ++++++++++- doc/src/Build_basics.txt | 8 ++++++-- 2 files changed, 16 insertions(+), 3 deletions(-) diff --git a/cmake/README.md b/cmake/README.md index 95b2dd7447..01b6f6a60e 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -286,7 +286,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP LAMMPS_MACHINE - allows appending a machine suffix to the generate LAMMPS binary + allows appending a machine suffix to the generated LAMMPS binary + +
+
*none* (default)
+
+ + + + LAMMPS_LIB_SUFFIX + allows appending a suffix to the generated LAMMPS library
*none* (default)
diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt index 411e7858ac..04e11009af 100644 --- a/doc/src/Build_basics.txt +++ b/doc/src/Build_basics.txt @@ -235,12 +235,16 @@ running LAMMPS from Python via its library interface. -D BUILD_EXE=value # yes (default) or no -D BUILD_LIB=value # yes or no (default) --D BUILD_SHARED_LIBS=value # yes or no (default) :pre +-D BUILD_SHARED_LIBS=value # yes or no (default) +-D LAMMPS_LIB_SUFFIX=name # name = mpi, serial, mybox, titan, laptop, etc + # no default value :pre + Setting BUILD_EXE=no will not produce an executable. Setting BUILD_LIB=yes will produce a static library named liblammps.a. Setting both BUILD_LIB=yes and BUILD_SHARED_LIBS=yes will produce a -shared library named liblammps.so. +shared library named liblammps.so. If LAMMPS_LIB_SUFFIX is set the generated +libraries will be named liblammps_name.a or liblammps_name.so instead. [Traditional make]: From 51ba9bd52069f34d0c112a1182660192bc81192c Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Mon, 5 Aug 2019 14:12:38 -0400 Subject: [PATCH 108/138] Bugfix for Colvars library (update to version 2019-08-05) Bugfix for group2CenterOnly (coordNum option): https://github.com/Colvars/colvars/pull/278 --- lib/colvars/colvaratoms.cpp | 42 +++++++--- lib/colvars/colvaratoms.h | 6 ++ lib/colvars/colvarcomp.h | 10 ++- lib/colvars/colvarcomp_coordnums.cpp | 117 +++++++++------------------ lib/colvars/colvars_version.h | 2 +- 5 files changed, 80 insertions(+), 97 deletions(-) diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index eeb7985fec..af17d8df66 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -178,6 +178,31 @@ int cvm::atom_group::remove_atom(cvm::atom_iter ai) } +int cvm::atom_group::set_dummy() +{ + if (atoms_ids.size() > 0) { + return cvm::error("Error: setting group with keyword \""+key+ + "\" and name \""+name+"\" as dummy, but it already " + "contains atoms.\n", INPUT_ERROR); + } + b_dummy = true; + return COLVARS_OK; +} + + +int cvm::atom_group::set_dummy_pos(cvm::atom_pos const &pos) +{ + if (b_dummy) { + dummy_atom_pos = pos; + } else { + return cvm::error("Error: setting dummy position for group with keyword \""+ + key+"\" and name \""+name+ + "\", but it is not dummy.\n", INPUT_ERROR); + } + return COLVARS_OK; +} + + int cvm::atom_group::init() { if (!key.size()) key = "unnamed"; @@ -469,20 +494,15 @@ int cvm::atom_group::parse(std::string const &group_conf) // checks of doubly-counted atoms have been handled by add_atom() already if (get_keyval(group_conf, "dummyAtom", dummy_atom_pos, cvm::atom_pos())) { - b_dummy = true; - // note: atoms_ids.size() is used here in lieu of atoms.size(), - // which can be empty for scalable groups - if (atoms_ids.size()) { - cvm::error("Error: cannot set up group \""+ - key+"\" as a dummy atom " - "and provide it with atom definitions.\n", INPUT_ERROR); - } + + parse_error |= set_dummy(); + parse_error |= set_dummy_pos(dummy_atom_pos); + } else { - b_dummy = false; if (!(atoms_ids.size())) { - cvm::error("Error: no atoms defined for atom group \""+ - key+"\".\n", INPUT_ERROR); + parse_error |= cvm::error("Error: no atoms defined for atom group \""+ + key+"\".\n", INPUT_ERROR); } // whether these atoms will ever receive forces or not diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index 9756e0e364..c8b6ac4541 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -207,6 +207,12 @@ public: /// \brief Remove an atom object from this group int remove_atom(cvm::atom_iter ai); + /// Set this group as a dummy group (no actual atoms) + int set_dummy(); + + /// If this group is dummy, set the corresponding position + int set_dummy_pos(cvm::atom_pos const &pos); + /// \brief Print the updated the total mass and charge of a group. /// This is needed in case the hosting MD code has an option to /// change atom masses after their initialization. diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index 5e7a91e872..c3c663e357 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -887,9 +887,8 @@ protected: /// Integer exponent of the function denominator int ed; - /// \brief If true, group2 will be treated as a single atom, stored in this - /// accessory group - cvm::atom_group *group2_center; + /// If true, group2 will be treated as a single atom + bool b_group2_center_only; /// Tolerance for the pair list cvm::real tolerance; @@ -941,9 +940,12 @@ public: bool **pairlist_elem, cvm::real tolerance); - /// Main workhorse function + /// Workhorse function template int compute_coordnum(); + /// Workhorse function + template void main_loop(bool *pairlist_elem); + }; diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index 059b0c825b..b6dd6535ef 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -91,7 +91,7 @@ cvm::real colvar::coordnum::switching_function(cvm::real const &r0, colvar::coordnum::coordnum(std::string const &conf) - : cvc(conf), b_anisotropic(false), group2_center(NULL), pairlist(NULL) + : cvc(conf), b_anisotropic(false), pairlist(NULL) { function_type = "coordnum"; @@ -156,14 +156,7 @@ colvar::coordnum::coordnum(std::string const &conf) cvm::log("Warning: only minimum-image distances are used by this variable.\n"); } - bool b_group2_center_only = false; get_keyval(conf, "group2CenterOnly", b_group2_center_only, group2->b_dummy); - if (b_group2_center_only) { - if (!group2_center) { - group2_center = new cvm::atom_group(); - group2_center->add_atom(cvm::atom()); - } - } get_keyval(conf, "tolerance", tolerance, 0.0); if (tolerance > 0) { @@ -185,7 +178,7 @@ colvar::coordnum::coordnum(std::string const &conf) colvar::coordnum::coordnum() - : b_anisotropic(false), group2_center(NULL), pairlist(NULL) + : b_anisotropic(false), pairlist(NULL) { function_type = "coordnum"; x.type(colvarvalue::type_scalar); @@ -197,69 +190,60 @@ colvar::coordnum::~coordnum() if (pairlist != NULL) { delete [] pairlist; } - if (group2_center != NULL) { - delete group2_center; +} + + +template void colvar::coordnum::main_loop(bool **pairlist_elem) +{ + if (b_group2_center_only) { + cvm::atom group2_com_atom; + group2_com_atom.pos = group2->center_of_mass(); + for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, group2_com_atom, + pairlist_elem, + tolerance); + } + if (b_group2_center_only) { + group2->set_weighted_gradient(group2_com_atom.grad); + } + } else { + for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { + for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, *ai2, + pairlist_elem, + tolerance); + } + } } } template int colvar::coordnum::compute_coordnum() { - if (group2_center) { - (*group2_center)[0].pos = group2->center_of_mass(); - group2_center->calc_required_properties(); - } - cvm::atom_group *group2p = group2_center ? group2_center : group2; - bool const use_pairlist = (pairlist != NULL); bool const rebuild_pairlist = (pairlist != NULL) && (cvm::step_relative() % pairlist_freq == 0); bool *pairlist_elem = use_pairlist ? pairlist : NULL; - cvm::atom_iter ai1 = group1->begin(), ai2 = group2p->begin(); - cvm::atom_iter const ai1_end = group1->end(); - cvm::atom_iter const ai2_end = group2p->end(); if (b_anisotropic) { if (use_pairlist) { - if (rebuild_pairlist) { - int const flags = compute_flags | ef_anisotropic | ef_use_pairlist | ef_rebuild_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } - + main_loop(&pairlist_elem); } else { - int const flags = compute_flags | ef_anisotropic | ef_use_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } + main_loop(&pairlist_elem); } - } else { // if (use_pairlist) { + } else { int const flags = compute_flags | ef_anisotropic; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - NULL, 0.0); - } - } + main_loop(NULL); } } else { @@ -267,46 +251,17 @@ template int colvar::coordnum::compute_coordnum() if (use_pairlist) { if (rebuild_pairlist) { - int const flags = compute_flags | ef_use_pairlist | ef_rebuild_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } - + main_loop(&pairlist_elem); } else { - int const flags = compute_flags | ef_use_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } + main_loop(&pairlist_elem); } - } else { // if (use_pairlist) { + } else { int const flags = compute_flags; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - NULL, 0.0); - } - } - } - } - - if (compute_flags & ef_gradients) { - if (group2_center) { - group2->set_weighted_gradient((*group2_center)[0].grad); + main_loop(NULL); } } diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index 0f1ee9a0a0..77b3bd7e38 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,5 +1,5 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2019-08-01" +#define COLVARS_VERSION "2019-08-05" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars From 97501f0946580b98d50e83b237544fdd7dc79b36 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Mon, 5 Aug 2019 14:59:40 -0400 Subject: [PATCH 109/138] Fix typo --- lib/colvars/colvarcomp.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index c3c663e357..1d95cbe600 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -944,7 +944,7 @@ public: template int compute_coordnum(); /// Workhorse function - template void main_loop(bool *pairlist_elem); + template void main_loop(bool **pairlist_elem); }; From e39b85b62fd06f25e94ff4e51cf08e453b35ccf1 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Mon, 5 Aug 2019 15:23:57 -0500 Subject: [PATCH 110/138] Update kim query url in docs --- doc/src/kim_commands.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt index 93c4e8c4a8..47beb776a1 100644 --- a/doc/src/kim_commands.txt +++ b/doc/src/kim_commands.txt @@ -365,7 +365,7 @@ an array of one or more comma-separated items in brackets. The list of supported keywords and the type and format of their values depend on the query function used. The current list of query functions is available on the OpenKIM webpage at -"https://openkim.org/doc/repository/kim-query"_https://openkim.org/doc/repository/kim-query. +"https://openkim.org/doc/usage/kim-query"_https://openkim.org/doc/usage/kim-query. NOTE: All query functions require the {model} keyword, which identifies the IM whose predictions are being queried. This keyword is automatically From 2092b2c010a8e2bc419e94a8d9b48befc6847852 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2019 06:47:27 -0400 Subject: [PATCH 111/138] Step version string for stable release --- doc/lammps.1 | 2 +- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 6539b85af9..46f83698ec 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "2 August 2019" "2019-08-02" +.TH LAMMPS "6 August 2019" "2019-08-06" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 85828f1d90..e461e585d9 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -2 Aug 2019 version :c,h2 +6 Aug 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/src/version.h b/src/version.h index b74aa30172..2154f428c4 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "2 Aug 2019" +#define LAMMPS_VERSION "6 Aug 2019" From 3ef93d6e1b97384a5d11b8e1b31ec0114f089974 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2019 16:59:18 -0400 Subject: [PATCH 112/138] cannot forced enable FFMpeg and gzip on windows yet. --- cmake/presets/mingw-cross.cmake | 2 -- 1 file changed, 2 deletions(-) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index fbec42529f..920b377e48 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -13,7 +13,5 @@ endforeach() set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE) -set(WITH_GZIP ON CACHE BOOL "" FORCE) -set(WITH_FFMPEG ON CACHE BOOL "" FORCE) set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE) set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer") From 2d643233549f83b7e4d49712ff8b864d39c163c7 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 5 Aug 2019 17:21:11 -0600 Subject: [PATCH 113/138] fix formatting and augment explanation for bbox option --- doc/src/replicate.txt | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/doc/src/replicate.txt b/doc/src/replicate.txt index 79a481746e..50e6e4c6d2 100644 --- a/doc/src/replicate.txt +++ b/doc/src/replicate.txt @@ -14,7 +14,8 @@ replicate nx ny nz {keyword} :pre nx,ny,nz = replication factors in each dimension :ulb optional {keyword} = {bbox} :l - {bbox} = only check atoms in replicas that overlap with a processor's sub-domain :ule + {bbox} = only check atoms in replicas that overlap with a processor's sub-domain :pre +:ule [Examples:] @@ -45,11 +46,13 @@ file that crosses a periodic boundary should be between two atoms with image flags that differ by 1. This will allow the bond to be unwrapped appropriately. -The optional keyword {bbox} uses a bounding box to only check atoms -in replicas that overlap with a processor's sub-domain when assigning -atoms to processors, and thus can result in substantial speedups for -calculations using a large number of processors. It does require -temporarily using more memory. +The optional keyword {bbox} uses a bounding box to only check atoms in +replicas that overlap with a processor's sub-domain when assigning +atoms to processors. It typically results in a substantial speedup +when using the replicate command on a large number of processors. It +does require temporary use of more memory, specifically that each +processor can store all atoms in the entire system before it is +replicated. [Restrictions:] From 21f3f51ea2a719c9e57bdaf31c34b385c0c4efd4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2019 10:13:52 -0400 Subject: [PATCH 114/138] better error messages on accessing invalid IDs in variable expressions --- src/variable.cpp | 65 +++++++++++++++++++++++++++++++++--------------- 1 file changed, 45 insertions(+), 20 deletions(-) diff --git a/src/variable.cpp b/src/variable.cpp index 3fffa11d5e..1093ce9066 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -18,6 +18,7 @@ #include #include #include +#include #include "universe.h" #include "atom.h" #include "update.h" @@ -1302,8 +1303,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (word[0] == 'C') lowercase = 0; int icompute = modify->find_compute(word+2); - if (icompute < 0) - print_var_error(FLERR,"Invalid compute ID in variable formula",ivar); + if (icompute < 0) { + std::string mesg = "Invalid compute ID '"; + mesg += (word+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); + } Compute *compute = modify->compute[icompute]; // parse zero or one or two trailing brackets @@ -1604,9 +1609,10 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) int ifix = modify->find_fix(word+2); if (ifix < 0) { - char msg[128]; - snprintf(msg,128,"Invalid fix ID '%s' in variable formula",word+2); - print_var_error(FLERR,msg,ivar); + std::string mesg = "Invalid fix ID '"; + mesg += (word+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); } Fix *fix = modify->fix[ifix]; @@ -3792,8 +3798,12 @@ int Variable::group_function(char *word, char *contents, Tree **tree, // group to operate on int igroup = group->find(args[0]); - if (igroup == -1) - print_var_error(FLERR,"Group ID in variable formula does not exist",ivar); + if (igroup == -1) { + std::string mesg = "Group ID '"; + mesg += args[0]; + mesg += "' in variable formula does not exist"; + print_var_error(FLERR,mesg.c_str(),ivar); + } // match word to group function @@ -4001,8 +4011,12 @@ int Variable::group_function(char *word, char *contents, Tree **tree, int Variable::region_function(char *id, int ivar) { int iregion = domain->find_region(id); - if (iregion == -1) - print_var_error(FLERR,"Region ID in variable formula does not exist",ivar); + if (iregion == -1) { + std::string mesg = "Region ID '"; + mesg += id; + mesg += "' in variable formula does not exist"; + print_var_error(FLERR,mesg.c_str(),ivar); + } // init region in case sub-regions have been deleted @@ -4080,9 +4094,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree, int icompute = modify->find_compute(&args[0][2]); if (icompute < 0) { - char msg[128]; - snprintf(msg,128,"Invalid compute ID '%s' in variable formula",word+2); - print_var_error(FLERR,msg,ivar); + std::string mesg = "Invalid compute ID '"; + mesg += (args[0]+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); } compute = modify->compute[icompute]; if (index == 0 && compute->vector_flag) { @@ -4123,13 +4138,20 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else index = 0; int ifix = modify->find_fix(&args[0][2]); - if (ifix < 0) - print_var_error(FLERR,"Invalid fix ID in variable formula",ivar); + if (ifix < 0) { + std::string mesg = "Invalid fix ID '"; + mesg += (args[0]+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); + } fix = modify->fix[ifix]; if (index == 0 && fix->vector_flag) { - if (update->whichflag > 0 && update->ntimestep % fix->global_freq) - print_var_error(FLERR,"Fix in variable not computed at " - "compatible time",ivar); + if (update->whichflag > 0 && update->ntimestep % fix->global_freq) { + std::string mesg = "Fix with ID '"; + mesg += (args[0]+2); + mesg += "' in variable formula not computed at compatible time"; + print_var_error(FLERR,mesg.c_str(),ivar); + } nvec = fix->size_vector; nstride = 1; } else if (index && fix->array_flag) { @@ -4336,9 +4358,12 @@ int Variable::special_function(char *word, char *contents, Tree **tree, print_var_error(FLERR,"Invalid special function in variable formula",ivar); int ivar = find(args[0]); - if (ivar < 0) - print_var_error(FLERR,"Variable ID in " - "variable formula does not exist",ivar); + if (ivar < 0) { + std::string mesg = "Variable ID '"; + mesg += args[0]; + mesg += "' in variable formula does not exist"; + print_var_error(FLERR,mesg.c_str(),ivar); + } // SCALARFILE has single current value, read next one // save value in tree or on argstack From 71ce1c20274d373b4312171d8f4ef95921a16a7c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2019 23:25:06 -0400 Subject: [PATCH 115/138] use cube() and square() from math_special.h instead of pow(x,3.0) and pow(x,2.0) --- src/MANYBODY/pair_tersoff.cpp | 8 +++++--- src/MANYBODY/pair_tersoff_mod.cpp | 8 +++++--- src/MANYBODY/pair_tersoff_zbl.cpp | 6 ++++-- 3 files changed, 14 insertions(+), 8 deletions(-) diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 62c74576e0..5f53760e71 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -30,9 +30,11 @@ #include "error.h" #include "math_const.h" +#include "math_special.h" using namespace LAMMPS_NS; using namespace MathConst; +using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 @@ -604,7 +606,7 @@ double PairTersoff::zeta(Param *param, double rsqij, double rsqik, costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] + delrij[2]*delrik[2]) / (rij*rik); - if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) arg = cube(param->lam3 * (rij-rik)); else arg = param->lam3 * (rij-rik); if (arg > 69.0776) ex_delr = 1.e30; @@ -744,7 +746,7 @@ void PairTersoff::ters_zetaterm_d(double prefactor, fc = ters_fc(rik,param); dfc = ters_fc_d(rik,param); - if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) tmp = cube(param->lam3 * (rij-rik)); else tmp = param->lam3 * (rij-rik); if (tmp > 69.0776) ex_delr = 1.e30; @@ -752,7 +754,7 @@ void PairTersoff::ters_zetaterm_d(double prefactor, else ex_delr = exp(tmp); if (param->powermint == 3) - ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr; + ex_delr_d = 3.0*cube(param->lam3) * square(rij-rik)*ex_delr; else ex_delr_d = param->lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index 698dd8fa03..9d4bdb7fd0 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -25,11 +25,13 @@ #include "force.h" #include "comm.h" #include "math_const.h" +#include "math_special.h" #include "memory.h" #include "error.h" using namespace LAMMPS_NS; using namespace MathConst; +using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 @@ -241,7 +243,7 @@ double PairTersoffMOD::zeta(Param *param, double rsqij, double rsqik, costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] + delrij[2]*delrik[2]) / (rij*rik); - if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) arg = cube(param->lam3 * (rij-rik)); else arg = param->lam3 * (rij-rik); if (arg > 69.0776) ex_delr = 1.e30; @@ -314,7 +316,7 @@ void PairTersoffMOD::ters_zetaterm_d(double prefactor, fc = ters_fc(rik,param); dfc = ters_fc_d(rik,param); - if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) tmp = cube(param->lam3 * (rij-rik)); else tmp = param->lam3 * (rij-rik); if (tmp > 69.0776) ex_delr = 1.e30; @@ -322,7 +324,7 @@ void PairTersoffMOD::ters_zetaterm_d(double prefactor, else ex_delr = exp(tmp); if (param->powermint == 3) - ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr; + ex_delr_d = 3.0*cube(param->lam3) * square(rij-rik)*ex_delr; else ex_delr_d = param->lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index ab06e6ec31..d5e3fb1b0f 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -28,9 +28,11 @@ #include "memory.h" #include "error.h" #include "math_const.h" +#include "math_special.h" using namespace LAMMPS_NS; using namespace MathConst; +using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 @@ -226,7 +228,7 @@ void PairTersoffZBL::repulsive(Param *param, double rsq, double &fforce, // ZBL repulsive portion - double esq = pow(global_e,2.0); + double esq = square(global_e); double a_ij = (0.8854*global_a_0) / (pow(param->Z_i,0.23) + pow(param->Z_j,0.23)); double premult = (param->Z_i * param->Z_j * esq)/(4.0*MY_PI*global_epsilon_0); @@ -286,5 +288,5 @@ double PairTersoffZBL::F_fermi(double r, Param *param) double PairTersoffZBL::F_fermi_d(double r, Param *param) { return param->ZBLexpscale*exp(-param->ZBLexpscale*(r-param->ZBLcut)) / - pow(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut)),2.0); + square(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut))); } From 4a55e9dd0c860e8c1f420eb274ea3fc91d6ff498 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2019 07:28:00 -0400 Subject: [PATCH 116/138] fix inconsistent enumerator bug in fix ave/histo vs fix ave/histo/weight --- src/fix_ave_histo_weight.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index 1f0d282e5d..f4ff0ae55f 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -33,7 +33,7 @@ using namespace FixConst; enum{X,V,F,COMPUTE,FIX,VARIABLE}; enum{ONE,RUNNING}; enum{SCALAR,VECTOR,WINDOW}; -enum{GLOBAL,PERATOM,LOCAL}; +enum{DEFAULT,GLOBAL,PERATOM,LOCAL}; enum{IGNORE,END,EXTRA}; enum{SINGLE,VALUE}; From 59046e7444d709b7bf8f70c1f1ca890c93162975 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2019 08:52:54 -0400 Subject: [PATCH 117/138] step version number for stable release --- doc/lammps.1 | 2 +- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 46f83698ec..ac19749dd6 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "6 August 2019" "2019-08-06" +.TH LAMMPS "7 August 2019" "2019-08-07" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index e461e585d9..c63137ef6f 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -6 Aug 2019 version :c,h2 +7 Aug 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/src/version.h b/src/version.h index 2154f428c4..7387a3a1a4 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "6 Aug 2019" +#define LAMMPS_VERSION "7 Aug 2019" From 131c5aadd2d938d9ef1e541ff452169b9a315292 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Wed, 7 Aug 2019 19:16:54 +0200 Subject: [PATCH 118/138] Error/warning tweaks --- src/USER-MISC/pair_cosine_squared.cpp | 4 ++-- src/USER-MISC/pair_cosine_squared.h | 5 +++++ 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 67cefd894b..4c8d738cee 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -154,10 +154,10 @@ void PairCosineSquared::coeff(int narg, char **arg) } if (cut_one < sigma_one) { - error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)"); + error->all(FLERR, "Incorrect args for pair coefficients (cutoff < sigma)"); } else if (cut_one == sigma_one) { if (wca_one == 0) { - error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)"); + error->all(FLERR, "Incorrect args for pair coefficients (cutoff = sigma w/o wca)"); } else { error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)"); } diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h index 8c294e0d36..a638270e68 100644 --- a/src/USER-MISC/pair_cosine_squared.h +++ b/src/USER-MISC/pair_cosine_squared.h @@ -91,5 +91,10 @@ W: pair_modify shift/tail is meaningless for pair_style cosine/squared This style by definition gets to zero at cutoff distance, so there is nothing to shift and there is no tail contribution +W: Cosine/squared set to WCA only (cutoff = sigma) + +If cutoff is equal to sigma (minimum) then this pair style basically +degenerates/reverts to only WCA. This is for convenience. + */ From 8619462b3b5e9f0ef7ea9917f318646703efda72 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Wed, 7 Aug 2019 16:14:22 -0500 Subject: [PATCH 119/138] Added logs for examples/kim --- .../kim/log.7Aug19.in.kim-ex.melt.clang.1 | 107 +++++++++++++++ .../kim/log.7Aug19.in.kim-ex.melt.clang.4 | 113 ++++++++++++++++ .../log.7Aug19.in.kim-pm-query.melt.clang.1 | 124 ++++++++++++++++++ .../log.7Aug19.in.kim-pm-query.melt.clang.4 | 124 ++++++++++++++++++ .../kim/log.7Aug19.in.kim-pm.melt.clang.1 | 118 +++++++++++++++++ .../kim/log.7Aug19.in.kim-pm.melt.clang.4 | 118 +++++++++++++++++ .../kim/log.7Aug19.in.kim-sm.melt.clang.1 | 71 ++++++++++ .../kim/log.7Aug19.in.kim-sm.melt.clang.4 | 60 +++++++++ .../kim/log.7Aug19.in.lammps.melt.clang.1 | 92 +++++++++++++ .../kim/log.7Aug19.in.lammps.melt.clang.4 | 92 +++++++++++++ 10 files changed, 1019 insertions(+) create mode 100644 examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 create mode 100644 examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 create mode 100644 examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 create mode 100644 examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 create mode 100644 examples/kim/log.7Aug19.in.lammps.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.lammps.melt.clang.4 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 new file mode 100644 index 0000000000..17fa1bc534 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 @@ -0,0 +1,107 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.004321 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 3.48256 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 87.59 +Neigh | 0.3646 | 0.3646 | 0.3646 | 0.0 | 10.47 +Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.51 +Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 +Modify | 0.034349 | 0.034349 | 0.034349 | 0.0 | 0.99 +Other | | 0.01547 | | | 0.44 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 new file mode 100644 index 0000000000..8e076815fc --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 @@ -0,0 +1,113 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000989 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms + +Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76434 | 0.76847 | 0.77207 | 0.3 | 83.12 +Neigh | 0.09089 | 0.094446 | 0.099911 | 1.1 | 10.22 +Comm | 0.038599 | 0.044759 | 0.051381 | 2.1 | 4.84 +Output | 3.5e-05 | 4e-05 | 4.9e-05 | 0.0 | 0.00 +Modify | 0.009396 | 0.009685 | 0.009941 | 0.2 | 1.05 +Other | | 0.00709 | | | 0.77 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 new file mode 100644 index 0000000000..1ca44c98ef --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.005415 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 74.6055 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 207.238 hours/ns, 1.340 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.446 | 74.446 | 74.446 | 0.0 | 99.79 +Neigh | 0.096611 | 0.096611 | 0.096611 | 0.0 | 0.13 +Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 0.02 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.03454 | 0.03454 | 0.03454 | 0.0 | 0.05 +Other | | 0.01396 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9667 ave 9667 max 9667 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 450192 ave 450192 max 450192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:16 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 new file mode 100644 index 0000000000..8c4148ce15 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000946 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 19.0792 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.78 | 18.855 | 18.937 | 1.5 | 98.83 +Neigh | 0.026047 | 0.026274 | 0.0266 | 0.1 | 0.14 +Comm | 0.09039 | 0.17196 | 0.24675 | 15.9 | 0.90 +Output | 3.9e-05 | 4.975e-05 | 6.1e-05 | 0.0 | 0.00 +Modify | 0.015667 | 0.015819 | 0.016008 | 0.1 | 0.08 +Other | | 0.01008 | | | 0.05 + +Nlocal: 8000 ave 8029 max 7968 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 4259 ave 4303 max 4202 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 112548 ave 113091 max 111995 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:20 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 new file mode 100644 index 0000000000..f5845d7fc4 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003591 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 74.248 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 206.244 hours/ns, 1.347 timesteps/s +98.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.118 | 74.118 | 74.118 | 0.0 | 99.83 +Neigh | 0.069623 | 0.069623 | 0.069623 | 0.0 | 0.09 +Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 0.02 +Output | 7.6e-05 | 7.6e-05 | 7.6e-05 | 0.0 | 0.00 +Modify | 0.031883 | 0.031883 | 0.031883 | 0.0 | 0.04 +Other | | 0.01433 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7760 ave 7760 max 7760 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 402352 ave 402352 max 402352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:14 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 new file mode 100644 index 0000000000..0b4632b999 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000997 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 19.0287 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.454 ns/day, 52.857 hours/ns, 5.255 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.81 | 18.838 | 18.883 | 0.6 | 99.00 +Neigh | 0.018598 | 0.01914 | 0.020732 | 0.7 | 0.10 +Comm | 0.10341 | 0.1475 | 0.17393 | 7.1 | 0.78 +Output | 6e-05 | 6.225e-05 | 6.7e-05 | 0.0 | 0.00 +Modify | 0.014839 | 0.014925 | 0.015047 | 0.1 | 0.08 +Other | | 0.008997 | | | 0.05 + +Nlocal: 8000 ave 8014 max 7988 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 3374.75 ave 3389 max 3361 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 100588 ave 100856 max 100392 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:19 diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 new file mode 100644 index 0000000000..1b77e58a3a --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 @@ -0,0 +1,71 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003447 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +-------------------------------------------------------------------------- +Primary job terminated normally, but 1 process returned +a non-zero exit code. Per user-direction, the job has been aborted. +-------------------------------------------------------------------------- +-------------------------------------------------------------------------- +mpirun detected that one or more processes exited with non-zero status, thus causing +the job to be terminated. The first process to do so was: + + Process name: [[33054,1],0] + Exit code: 1 +-------------------------------------------------------------------------- diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 new file mode 100644 index 0000000000..72b62beffb --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 @@ -0,0 +1,60 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001307 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 new file mode 100644 index 0000000000..f697504777 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003037 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 2.43768 on 1 procs for 100 steps with 32000 atoms + +Performance: 3.544 ns/day, 6.771 hours/ns, 41.023 timesteps/s +97.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1895 | 2.1895 | 2.1895 | 0.0 | 89.82 +Neigh | 0.17546 | 0.17546 | 0.17546 | 0.0 | 7.20 +Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 0.86 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.034253 | 0.034253 | 0.034253 | 0.0 | 1.41 +Other | | 0.01735 | | | 0.71 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 new file mode 100644 index 0000000000..2d25348b06 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001194 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms + +Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.57617 | 0.5835 | 0.59084 | 0.9 | 80.34 +Neigh | 0.046682 | 0.047783 | 0.048641 | 0.3 | 6.58 +Comm | 0.065469 | 0.071509 | 0.07899 | 2.3 | 9.85 +Output | 3.9e-05 | 4.6e-05 | 6.1e-05 | 0.0 | 0.01 +Modify | 0.013205 | 0.01363 | 0.014044 | 0.3 | 1.88 +Other | | 0.009775 | | | 1.35 + +Nlocal: 8000 ave 8012 max 7989 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 9131 ave 9142 max 9119 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 490066 ave 491443 max 489273 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 From 838238b1ca80f44ea8cfd90e30b39a888c5f2077 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Thu, 8 Aug 2019 00:38:41 +0200 Subject: [PATCH 120/138] documentation --- doc/src/Commands_pair.txt | 1 + doc/src/Eqs/pair_cosine_squared.jpg | Bin 0 -> 8949 bytes doc/src/Eqs/pair_cosine_squared.tex | 16 ++++ doc/src/Eqs/pair_cosine_squared_wca.jpg | Bin 0 -> 6780 bytes doc/src/Eqs/pair_cosine_squared_wca.tex | 11 +++ doc/src/JPG/pair_cosine_squared_graphs.jpg | Bin 0 -> 29869 bytes doc/src/lammps.book | 1 + doc/src/pair_cosine_squared.txt | 95 +++++++++++++++++++++ doc/src/pair_style.txt | 1 + doc/src/pairs.txt | 1 + 10 files changed, 126 insertions(+) create mode 100644 doc/src/Eqs/pair_cosine_squared.jpg create mode 100644 doc/src/Eqs/pair_cosine_squared.tex create mode 100644 doc/src/Eqs/pair_cosine_squared_wca.jpg create mode 100644 doc/src/Eqs/pair_cosine_squared_wca.tex create mode 100644 doc/src/JPG/pair_cosine_squared_graphs.jpg create mode 100644 doc/src/pair_cosine_squared.txt diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt index 6077fad8ec..47d4c40d8e 100644 --- a/doc/src/Commands_pair.txt +++ b/doc/src/Commands_pair.txt @@ -65,6 +65,7 @@ OPT. 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b/doc/src/Eqs/pair_cosine_squared.tex new file mode 100644 index 0000000000..96ac6a305e --- /dev/null +++ b/doc/src/Eqs/pair_cosine_squared.tex @@ -0,0 +1,16 @@ +\documentclass[12pt]{article} + +\usepackage{amsmath} + +\begin{document} + +\begin{align*} +E = +\begin{cases} +-\epsilon& \quad r < \sigma \\ +-\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)&\quad \sigma \leq r < r_c \\ +0& \quad r \geq r_c +\end{cases} +\end{align*} + +\end{document} diff --git a/doc/src/Eqs/pair_cosine_squared_wca.jpg b/doc/src/Eqs/pair_cosine_squared_wca.jpg new file mode 100644 index 0000000000000000000000000000000000000000..086bc6367399f13c1529d860102b13ee6130e5d6 GIT binary patch literal 6780 zcmd6LXH-+&*6xl0Lhn8FA_xkCH0g*m5fMc~KtTnBfV2P-q=R(n0s=2Z>0N3lk8uJ-*u4k<|$#djIfccibkv;$d z0RZUy0muu0E&#r8;qP&76z7AInv#-&f|3>jp`xazrKhK(rK4kDWMyVxWMQPEW9DRL zVPogu;Gk#X;^t)MW@YDK|9cS-`1~IVN*YQ^8g>Rc2KN7BBXCEUu+-r<>}6T;cc+vkNZ%I{_PtBA;`=$P1))HiAA8E-SQ-WL=W6_=Ej 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z$(8Qu_gF$ys_w;dN4w&~xncC+=TkDFBQ~MZ_jx9hEh*G~r&sjYY&E+miX(MCB(Yd! zJ3J|ZB#JK*;c$#-7sSjnI zv?JxhU#I(q$An6XtvR^C`$!vFv8q`Jpv`5zbU--#&5?`cS1!pi^xd2uDAQZR^>9xP zqMe;t)eW{x2Fmi}z7ph*RSR?C>v)FbIoJBM#9Vh?U6Pe&YU_Hv2W9NualYE|bs zKe@MfBD{g+e#{!|Jr@Z_JPM15s6B5Z!6{5ZPr|4AT6WNH`UY!b)YB2Q?Bh=C&Mt>L z<4N4YAs6P^K{OTVo}UTLip-@bz^5xIGHm z+{IZEg&$4V&xmG`S$#fGPz(ufncE(!rOqVzzEvv!LAqS|Q*Wa_EZ=3Z7ouNI4rn=% zW>QA{&-PI#F>&z%NWTN_P+`wOK2PK63$4|M^@#b$?|np z2@C~%(6T-@nv8Z;It&2WSY&+5&mzqOaNQJMk9!}fw7|<6ma2=m#{v=tl+Kg0vM~nGMiX`NQBkBURW)2y+2(!JX`TQnv z+j(Rjp?&u&QjP_Q9@+SOON{@KPpxA6o^tF7xuNt0JXnVIcX1hP4J}m7fS@5gaJ*kU-?Nb2qq*LH?L-YRwi Date: Fri, 9 Aug 2019 11:11:48 -0400 Subject: [PATCH 121/138] small tweak on include file list --- src/USER-MISC/pair_cosine_squared.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 4c8d738cee..8307f0715e 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -14,11 +14,10 @@ Contributing authors: Eugen Rozic (University College London) ------------------------------------------------------------------------- */ +#include "pair_cosine_squared.h" #include -#include #include #include -#include "pair_cosine_squared.h" #include "atom.h" #include "comm.h" #include "force.h" From 11f1ba220b9bb1fa33e4f125a8b0f8a1ae521670 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 15:30:55 -0400 Subject: [PATCH 122/138] fix typo --- doc/src/fix.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 409fde3503..e5036d5a73 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -244,7 +244,7 @@ accelerated styles exist. "mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models "msst"_fix_msst.html - multi-scale shock technique (MSST) integration "mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm -"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm +"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algorithm "mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm "neb"_fix_neb.html - nudged elastic band (NEB) spring forces "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover From 5f442d7b641cb697681ce70751be905b0d481afb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 15:31:22 -0400 Subject: [PATCH 123/138] add a couple of false positives --- doc/utils/sphinx-config/false_positives.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 67252659bb..1d836c9235 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -421,6 +421,7 @@ coreshell cornflowerblue cornsilk corotate +corotation corotational correlator cosineshifted @@ -2991,6 +2992,7 @@ Waltham wavepacket wB Wbody +wca webpage Weckner WeinanE From 18725ce060d122622f78e44e6f87070ac8f3d1ee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 15:42:32 -0400 Subject: [PATCH 124/138] reformat documentation to match typical LAMMPS conventions, change links --- doc/src/pair_cosine_squared.txt | 41 ++++++++++++++------- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 28 insertions(+), 14 deletions(-) diff --git a/doc/src/pair_cosine_squared.txt b/doc/src/pair_cosine_squared.txt index ee629d867f..f60e33f70d 100644 --- a/doc/src/pair_cosine_squared.txt +++ b/doc/src/pair_cosine_squared.txt @@ -39,27 +39,39 @@ Style {cosine/squared} computes a potential of the form :c,image(Eqs/pair_cosine_squared.jpg) -between two point particles, where (sigma, -epsilon) is the location of the (rightmost) minimum of the potential, as explained in the syntax section above. +between two point particles, where (sigma, -epsilon) is the location of +the (rightmost) minimum of the potential, as explained in the syntax +section above. -This potential was first used in \[1\] for a coarse-grained lipid membrane model. -It is generally very useful as a non-specific interaction potential because it is fully adjustable in depth and width while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) smoothly, requiring no shifting and causing no related artifacts, tail energy calculations etc. This evidently requires {cutoff} to be larger than {sigma}. +This potential was first used in (Cooke)_#CKD for a coarse-grained lipid +membrane model. It is generally very useful as a non-specific +interaction potential because it is fully adjustable in depth and width +while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) +smoothly, requiring no shifting and causing no related artifacts, tail +energy calculations etc. This evidently requires {cutoff} to be larger +than {sigma}. -If the {wca} option is used then a Weeks-Chandler-Andersen potential \[2\] is added to the above specified cosine-squared potential, specifically the following: +If the {wca} option is used then a Weeks-Chandler-Andersen potential +(Weeks)_#WCA is added to the above specified cosine-squared potential, +specifically the following: :c,image(Eqs/pair_cosine_squared_wca.jpg) -In this case, and this case only, the {sigma} parameter can be equal to {cutoff} (sigma = cutoff) which will result in ONLY the WCA potential being used (and print a warning), so the minimum will be attained at (sigma, 0). This is a convenience feature that enables a purely repulsive potential to be used without a need to define an additional pair style and use the hybrid styles. +In this case, and this case only, the {sigma} parameter can be equal to +{cutoff} (sigma = cutoff) which will result in ONLY the WCA potential +being used (and print a warning), so the minimum will be attained at +(sigma, 0). This is a convenience feature that enables a purely +repulsive potential to be used without a need to define an additional +pair style and use the hybrid styles. -The energy and force of this pair style for parameters epsilon = 1.0, sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown in the graphs below: +The energy and force of this pair style for parameters epsilon = 1.0, +sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown +in the graphs below: :c,image(JPG/pair_cosine_squared_graphs.jpg) :line -There are currently no accelerated versions of this potential, although this should be relatively easy to implement on the basis of the code for the accelerated versions of similar styles (e.g. lj/cut) and anyone needing them is encouraged to do so. - -:line - [Mixing, shift, table, tail correction, restart, rRESPA info]: Mixing is not supported for this style. @@ -89,7 +101,8 @@ package"_Build_package.html doc page for more info. [Default:] none -:link(CKD,http://doi.org/10.1103/PhysRevE.72.011506) -\[1\] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)"_CKD -:link(WCA,http://doi.org/10.1063/1.1674820) -\[2\] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)"_WCA +:link(CKD) +[(Cooke)] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)" + +:link(WCA) +[(Weeks)] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 1d836c9235..a829060bfe 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -356,6 +356,7 @@ Cii Cij cis civ +CKD Clang clearstore Cleary From 42239bf480fa02e3c173fb7298577883345d7368 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 15:51:49 -0400 Subject: [PATCH 125/138] update USER-MISC README --- src/USER-MISC/README | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 59ea453058..592e38697d 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -69,6 +69,7 @@ improper_style ring, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12 improper_style distance, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style agni, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 16 pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 +pair_style cosine/squared, Eugen Rozic, eugen.rozic.17 at ucl.ac.uk, 9 Aug 19 pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11 pair_style coul/shield, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11 From fa6cf0fa8fd93f0794463d7bd5e8066e7b6cfd40 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 16:00:02 -0400 Subject: [PATCH 126/138] reduce compiler warnings --- src/USER-MISC/pair_cosine_squared.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 8307f0715e..4544a6db43 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -453,8 +453,8 @@ void PairCosineSquared::compute(int eflag, int vflag) it is called only if rsq < cutsq[itype][jtype], no need to check that ------------------------------------------------------------------------- */ -double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, +double PairCosineSquared::single(int /* i */, int /* j */, int itype, int jtype, double rsq, + double /* factor_coul */, double factor_lj, double &fforce) { double r, r2inv, r6inv, cosone, force, energy; From e4e2342641a42dea2eec7c941f8f3d45c4fff525 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2019 11:01:14 -0400 Subject: [PATCH 127/138] no need to include mpi.h in headers that include pointers.h (directly or indirectly) --- src/comm_tiled.h | 1 - src/irregular.h | 1 - src/rcb.h | 1 - src/read_dump.h | 1 - 4 files changed, 4 deletions(-) diff --git a/src/comm_tiled.h b/src/comm_tiled.h index 4ceba44d4c..679be195aa 100644 --- a/src/comm_tiled.h +++ b/src/comm_tiled.h @@ -14,7 +14,6 @@ #ifndef LMP_COMM_TILED_H #define LMP_COMM_TILED_H -#include #include "comm.h" namespace LAMMPS_NS { diff --git a/src/irregular.h b/src/irregular.h index 7a3613b4e1..01fe40c46b 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -14,7 +14,6 @@ #ifndef LMP_IRREGULAR_H #define LMP_IRREGULAR_H -#include #include "pointers.h" namespace LAMMPS_NS { diff --git a/src/rcb.h b/src/rcb.h index f65ee2388a..555c4142b5 100644 --- a/src/rcb.h +++ b/src/rcb.h @@ -14,7 +14,6 @@ #ifndef LAMMPS_RCB_H #define LAMMPS_RCB_H -#include #include "pointers.h" namespace LAMMPS_NS { diff --git a/src/read_dump.h b/src/read_dump.h index 6fb4f11ed1..66c05cc445 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -22,7 +22,6 @@ CommandStyle(read_dump,ReadDump) #ifndef LMP_READ_DUMP_H #define LMP_READ_DUMP_H -#include #include "pointers.h" namespace LAMMPS_NS { From 259176c590f241445d13ffe011143fed9f41f00a Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Wed, 14 Aug 2019 17:16:10 -0600 Subject: [PATCH 128/138] Add user-agent setting to kim_query curl command --- src/KIM/kim_query.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index cddc81c333..8ceefeceaf 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -64,6 +64,8 @@ #include "input.h" #include "modify.h" #include "variable.h" +#include "version.h" +#include "info.h" #include "fix_store_kim.h" #if defined(LMP_KIM_CURL) @@ -242,6 +244,10 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, curl_easy_setopt(handle, CURLOPT_SSL_VERIFYPEER, 0L); curl_easy_setopt(handle, CURLOPT_SSL_VERIFYHOST, 0L); #endif + std::string user_agent = std::string("kim_query--LAMMPS/") + + LAMMPS_VERSION + + " (" + Info::get_os_info() + ")"; + curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str()); curl_easy_setopt(handle, CURLOPT_URL, url.c_str()); curl_easy_setopt(handle, CURLOPT_FOLLOWLOCATION, 1L); From edbd525bcb19ac1bce446eaf056ff4354268b2d2 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 14 Aug 2019 17:16:43 -0600 Subject: [PATCH 129/138] cmake: install chain.x as well --- cmake/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e961fe25d3..91fb930be2 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -589,6 +589,7 @@ if(BUILD_TOOLS) enable_language(Fortran) add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f) target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) + install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR}) endif() enable_language(C) From 578bcf0fb0d22842f360352acd0f2d696bde8822 Mon Sep 17 00:00:00 2001 From: "Dan S. Bolintineanu" Date: Fri, 16 Aug 2019 01:19:08 -0600 Subject: [PATCH 130/138] Fixes normal force calculation bug in fix wall granular, allows twisting to be used without rolling in fix/wall/gran --- src/GRANULAR/fix_wall_gran.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 8513fc702b..15c8c7519c 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1149,11 +1149,11 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, else{ knfac = E; //Hooke a = sqrt(dR); + Fne = knfac*delta; if (normal_model != HOOKE) { Fne *= a; knfac *= a; } - Fne = knfac*delta; if (normal_model == DMT) Fne -= 4*MY_PI*normal_coeffs[3]*Reff; } @@ -1294,10 +1294,12 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, // rolling resistance //**************************************** - if (roll_model != ROLL_NONE) { + if (roll_model != ROLL_NONE || twist_model != NONE) { relrot1 = omega[0]; relrot2 = omega[1]; relrot3 = omega[2]; + } + if (roll_model != ROLL_NONE){ // rolling velocity, see eq. 31 of Wang et al, Particuology v 23, p 49 (2015) // This is different from the Marshall papers, From 42711245a2a8601ed8efeb59b8be2e060992861f Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Fri, 16 Aug 2019 10:08:23 -0600 Subject: [PATCH 131/138] bump kim-api to 2.1.3 --- cmake/Modules/Packages/KIM.cmake | 4 ++-- lib/kim/Install.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 31586bfbe0..43f95125c8 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -28,8 +28,8 @@ if(PKG_KIM) message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler") endif() ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz - URL_MD5 6ac52e14ef52967fc7858220b208cba5 + URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz + URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8 BINARY_DIR build CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} diff --git a/lib/kim/Install.py b/lib/kim/Install.py index 836b5ba205..2a70a720af 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "kim-api-2.1.2" +version = "kim-api-2.1.3" # help message From b72215fe026ecf4944c161bda578f8323bca7c8f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2019 12:43:37 -0400 Subject: [PATCH 132/138] add support for automated checksumming of downloaded sources to kim api conventional build --- lib/kim/Install.py | 36 ++++++++++++++++++++++++++---------- 1 file changed, 26 insertions(+), 10 deletions(-) diff --git a/lib/kim/Install.py b/lib/kim/Install.py index 2a70a720af..33d0071dde 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -10,7 +10,7 @@ import sys, os, subprocess, shutil from argparse import ArgumentParser sys.path.append('..') -from install_helpers import fullpath, geturl +from install_helpers import fullpath, geturl, checkmd5sum parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") @@ -18,7 +18,15 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "kim-api-2.1.3" +version = "2.1.3" + +# known checksums for different KIM-API versions. used to validate the download. +checksums = { \ + '2.1.2' : '6ac52e14ef52967fc7858220b208cba5', \ + '2.1.3' : '6ee829a1bbba5f8b9874c88c4c4ebff8', \ + } + + # help message @@ -50,7 +58,7 @@ pgroup.add_argument("-n", "--nobuild", action="store_true", help="use the previously downloaded and compiled base KIM API.") pgroup.add_argument("-p", "--path", help="specify location of existing KIM API installation.") -parser.add_argument("-v", "--version", default=version, +parser.add_argument("-v", "--version", default=version, choices=checksums.keys(), help="set version of KIM API library to download and build (default: %s)" % version) parser.add_argument("-a", "--add", help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)") @@ -73,6 +81,7 @@ if addflag and addmodelname == "everything": everythingflag = True buildflag = True verboseflag = args.verbose +version = args.version if pathflag: buildflag = False @@ -81,7 +90,7 @@ if pathflag: sys.exit("KIM API path %s does not exist" % kimdir) kimdir = fullpath(kimdir) -url = "https://s3.openkim.org/kim-api/%s.txz" % version +url = "https://s3.openkim.org/kim-api/kim-api-%s.txz" % version # set KIM API directory @@ -115,21 +124,28 @@ if buildflag: # download entire kim-api tarball print("Downloading kim-api tarball ...") - geturl(url, "%s/%s.txz" % (thisdir, version)) + filename = "kim-api-%s.txz" % version + geturl(url, "%s/%s" % (thisdir, filename)) + + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + if not checkmd5sum(checksums[version], filename): + sys.exit("Checksum for KIM-API library does not match") + print("Unpacking kim-api tarball ...") - cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf "kim-api-%s"; tar -xJvf %s' % (thisdir, version, filename) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # configure kim-api print("Configuring kim-api ...") - cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) + cmd = 'cd "%s/kim-api-%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # build kim-api print("Building kim-api ...") - cmd = 'cd "%s/%s/build" && make -j2' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -137,7 +153,7 @@ if buildflag: # install kim-api print("Installing kim-api ...") - cmd = 'cd "%s/%s/build" && make -j2 install' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2 install' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -145,7 +161,7 @@ if buildflag: # remove source files print("Removing kim-api source and build files ...") - cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf kim-api-%s; rm -rf kim-api-%s.txz' % (thisdir, version, version) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # add all OpenKIM models, if desired From a0f49f27d9d7387a7df4a95c86250e53b4ec8eda Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 19 Aug 2019 18:15:19 -0400 Subject: [PATCH 133/138] Final tweaks to HMA documentation --- doc/src/compute_hma.txt | 28 +++++++++++++++------------- 1 file changed, 15 insertions(+), 13 deletions(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 863ee86159..4ab355abd7 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -49,11 +49,11 @@ decorrelation time. HMA should not be used if atoms are expected to diffuse. It is also restricted to simulations in the NVT ensemble. While this compute may be -used with any potential in LAMMPS, it may not provide efficiency improvements -for potentials that do not go to 0 smoothly at the truncation distance; +used with any potential in LAMMPS, it will provide inaccurate results +for potentials that do not go to 0 at the truncation distance; "pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should work fine, while "pair_lj"_pair_lj.html will perform poorly unless -the cutoff is very large. Furthermore, computation of the heat capacity with +the potential is shifted (via "pair_modify"_pair_modify.html shift) or the cutoff is large. Furthermore, computation of the heat capacity with this compute is restricted to those that implement the single_hessian method in Pair. Implementing single_hessian in additional pair styles is simple. Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at @@ -69,10 +69,11 @@ by noise produced by the already-known harmonic behavior. A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula: \begin\{equation\} -\left< U\right>_\{HMA\} = \frac\{d(N-1)\}\{2\beta\} + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right> +\left< U\right>_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B T + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right> \end\{equation\} -where \(N\) is the number of atoms in the system, \(\beta\) is the reciprocal of the thermodynamic temperature, \(d\) is the +where \(N\) is the number of atoms in the system, \(k_B\) is Boltzmann's +constant, \(T\) is the temperature, \(d\) is the dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. @@ -84,18 +85,18 @@ The pressure is computed by the formula: \end\{equation\} where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the -difference between the harmonic and lattice pressure, and \(P_\{vir\}\) is +difference between the harmonic and lattice pressure, \(P_\{vir\}\) is the virial pressure computed as the sum of pair, bond, angle, dihedral, improper, kspace (long-range), and fix contributions to the force on each -atom. Although the method will work for any value of \(\Delta \hat P\) +atom, and \(k_B=1/k_B T\). Although the method will work for any value of \(\Delta \hat P\) specified (use pressure "units"_units.html), the precision of the resultant pressure is sensitive to \(\Delta \hat P\); the precision tends to be best when \(\Delta \hat P\) is the actual the difference between the lattice pressure and harmonic pressure. \begin\{equation\} -\left_\{HMA\} = \frac\{d k_B (N-1)\}\{2\} + \beta \left( \left< -U_\{HMA\}^2 \right> - \left^2 \right)/T + \frac\{1\}\{4 T\} +\left_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B + \frac\{1\}\{k_B T^2\} \left( \left< +U_\{HMA\}^2 \right> - \left^2 \right) + \frac\{1\}\{4 T\} \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> \end\{equation\} @@ -111,7 +112,8 @@ digits. thermo_modify format float '%22.15e' :pre The {anharmonic} keyword will instruct the compute to return anharmonic -properties rather than the full properties (lattice, harmonic and anharmonic). +properties rather than the full properties, which include lattice, harmonic +and anharmonic contributions. When using this keyword, the compute must be first active (it must be included via a "thermo_style custom"_thermo_style.html command) while the atoms are still at their lattice sites (before equilibration). @@ -149,7 +151,7 @@ properties fluctuate less than the corresponding conventional properties. [Output info:] This compute calculates a global vector that includes the n properties -requested as arguments to the command (the potential energy, pressure or heat +requested as arguments to the command (the potential energy, pressure and/or heat capacity). The elements of the vector can be accessed by indices 1-n by any command that uses global vector values as input. See the "Howto output"_Howto_output.html doc page for an overview of LAMMPS output options. @@ -159,8 +161,8 @@ scalar value will be in energy "units"_units.html. [Restrictions:] -This compute is part of the USER-MISC package. It is only -enabled if LAMMPS was built with that package. See the "Build +This compute is part of the USER-MISC package. It is enabled only +if LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. Usage restricted to canonical (NVT) ensemble simulation only. From 88ff8ce2d7942ce9e01d934fbaed9f4ef4905548 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 12:05:14 -0400 Subject: [PATCH 134/138] fix spelling issues in docs --- doc/src/fix.txt | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 409fde3503..e5036d5a73 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -244,7 +244,7 @@ accelerated styles exist. "mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models "msst"_fix_msst.html - multi-scale shock technique (MSST) integration "mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm -"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm +"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algorithm "mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm "neb"_fix_neb.html - nudged elastic band (NEB) spring forces "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 67252659bb..012c377ba5 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -421,6 +421,7 @@ coreshell cornflowerblue cornsilk corotate +corotation corotational correlator cosineshifted From 6b1df0729870fdc7622146b27da8a8721790e5a4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 19:24:22 -0400 Subject: [PATCH 135/138] compute HMA style name should be lowercase --- examples/USER/misc/hma/hma.in | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/USER/misc/hma/hma.in b/examples/USER/misc/hma/hma.in index 50c6dd96fb..96f2ca1f2a 100644 --- a/examples/USER/misc/hma/hma.in +++ b/examples/USER/misc/hma/hma.in @@ -23,7 +23,7 @@ compute u all pe compute p all pressure NULL pair -compute hma all HMA settemp u p 9.579586686264458 cv +compute hma all hma settemp u p 9.579586686264458 cv timestep 0.005 From 14b93f91e2a739cce040d1d3d8e92c9938c9b805 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 19:25:19 -0400 Subject: [PATCH 136/138] Compute HMA style name should be lowercase (and match the docs) --- src/USER-MISC/compute_hma.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h index 44906b53a1..233e8bbe57 100644 --- a/src/USER-MISC/compute_hma.h +++ b/src/USER-MISC/compute_hma.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS -ComputeStyle(HMA,ComputeHMA) +ComputeStyle(hma,ComputeHMA) #else From fffe2eb958d6da8acf99e554b82bc944b294d0c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 19:26:26 -0400 Subject: [PATCH 137/138] Silence compiler warning --- src/pair_lj_smooth_linear.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 9dcee2362e..b6dae6524a 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -349,7 +349,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, } double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int jtype, double rsq, - double delr[3], double factor_coul, double factor_lj, + double delr[3], double /*factor_coul*/, double factor_lj, double &fforce, double d2u[6]) { double r2inv,r6inv,forcelj,philj,r,rinv; From 91a80c3c213acfb526a79522dfdd2ee58fca600c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 19:28:03 -0400 Subject: [PATCH 138/138] Silence another compiler warning --- src/pair_lj_smooth_linear.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index b6dae6524a..bc2904c262 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -328,7 +328,7 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp) double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, + double /*factor_coul*/, double factor_lj, double &fforce) { double r2inv,r6inv,forcelj,philj,r,rinv;

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