From 60305df69d7889ce8cd4debc625a9b79ab41da1f Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 15 Feb 2020 17:40:12 +0100 Subject: [PATCH 01/59] source code for slater-type electrostatics --- src/pair_coul_slater_cut.cpp | 183 +++++++++++++++++++++++++++++++++++ src/pair_coul_slater_cut.h | 53 ++++++++++ 2 files changed, 236 insertions(+) create mode 100644 src/pair_coul_slater_cut.cpp create mode 100644 src/pair_coul_slater_cut.h diff --git a/src/pair_coul_slater_cut.cpp b/src/pair_coul_slater_cut.cpp new file mode 100644 index 0000000000..ba4da22c80 --- /dev/null +++ b/src/pair_coul_slater_cut.cpp @@ -0,0 +1,183 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_coul_slater_cut.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairCoulSlaterCut::PairCoulSlaterCut(LAMMPS *lmp) : PairCoulCut(lmp) {} + +/* ---------------------------------------------------------------------- */ + +void PairCoulSlaterCut::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; + double rsq,r2inv,r,rinv,forcecoul,factor_coul,bracket_term; + int *ilist,*jlist,*numneigh,**firstneigh; + + ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + 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]; + qtmp = q[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]; + factor_coul = special_coul[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]) { + r2inv = 1.0/rsq; + r = sqrt(rsq); + rinv = 1.0/r; + bracket_term = 1 - exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + forcecoul = qqrd2e * scale[itype][jtype] * + qtmp*q[j] * bracket_term * rinv; + fpair = factor_coul*forcecoul * r2inv; + + 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 (eflag) ecoul = factor_coul * qqrd2e * + scale[itype][jtype] * qtmp*q[j] * rinv * + (1 - (1 + r/lamda)*exp(-2*r/lamda)); + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + 0.0,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairCoulSlaterCut::settings(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR,"Illegal pair_style command"); + + lamda = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCoulSlaterCut::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&lamda,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCoulSlaterCut::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_global,sizeof(double),1,fp); + fread(&lamda,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- */ + +double PairCoulSlaterCut::single(int i, int j, int /*itype*/, int /*jtype*/, + double rsq, double factor_coul, double /*factor_lj*/, + double &fforce) +{ + double r2inv,r,rinv,forcecoul,phicoul,bracket_term; + + r2inv = 1.0/rsq; + r = sqrt(rsq); + rinv = 1.0/r; + bracket_term = 1 - exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + forcecoul = force->qqrd2e * atom->q[i]*atom->q[j] * + bracket_term * rinv; + fforce = factor_coul*forcecoul * r2inv; + + phicoul = force->qqrd2e * atom->q[i]*atom->q[j] * rinv * (1 - (1 + r/lamda)*exp(-2*r/lamda)); + return factor_coul*phicoul; +} diff --git a/src/pair_coul_slater_cut.h b/src/pair_coul_slater_cut.h new file mode 100644 index 0000000000..fbf5f61f0f --- /dev/null +++ b/src/pair_coul_slater_cut.h @@ -0,0 +1,53 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(coul/slater/cut,PairCoulSlaterCut) + +#else + +#ifndef LMP_PAIR_COUL_SLATER_CUT_H +#define LMP_PAIR_COUL_SLATER_CUT_H + +#include "pair_coul_cut.h" + +namespace LAMMPS_NS { + +class PairCoulSlaterCut : public PairCoulCut { + public: + PairCoulSlaterCut(class LAMMPS *); + virtual void compute(int, int); + void settings(int, char **); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + double single(int, int, int, int, double, double, double, double &); + + protected: + double lamda; +}; + +} + +#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. + +*/ From f0cf7ba3c088433d3d7a124643a9112231dc1c64 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Thu, 20 Feb 2020 23:15:53 -0700 Subject: [PATCH 02/59] First draft of numerical difference fix --- src/fix_num_diff.cpp | 430 +++++++++++++++++++++++++++++++++++++++++++ src/fix_num_diff.h | 114 ++++++++++++ 2 files changed, 544 insertions(+) create mode 100644 src/fix_num_diff.cpp create mode 100644 src/fix_num_diff.h diff --git a/src/fix_num_diff.cpp b/src/fix_num_diff.cpp new file mode 100644 index 0000000000..102c6166bd --- /dev/null +++ b/src/fix_num_diff.cpp @@ -0,0 +1,430 @@ +/* ---------------------------------------------------------------------- + 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 "fix_num_diff.h" +#include +#include +#include +#include "atom.h" +#include "atom_masks.h" +#include "update.h" +#include "modify.h" +#include "comm.h" +#include "domain.h" +#include "region.h" +#include "respa.h" +#include "pair.h" +#include "bond.h" +#include "angle.h" +#include "dihedral.h" +#include "improper.h" +#include "kspace.h" +#include "input.h" +#include "neighbor.h" +#include "timer.h" +#include "variable.h" +#include "memory.h" +#include "error.h" +#include "force.h" +#include "group.h" + +//TODO: Add energy from potentials to single energy array and then reverse comm pack and unpack + +using namespace LAMMPS_NS; +using namespace FixConst; + +//enum{}; + +/* ---------------------------------------------------------------------- */ + +FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), groupmap(NULL), local_forces(NULL), global_forces(NULL), temp_f(NULL) +{ + respa_level_support = 1; + ilevel_respa = 0; + eflag = 1; + energy = 0; + + if (narg < 5) error->all(FLERR,"Illegal fix numdiff command"); + + nevery = force->inumeric(FLERR,arg[3]); + del = force->numeric(FLERR,arg[4]); + + if (nevery <= 0) + error->all(FLERR,"Illegal fix ave/atom command"); + + peratom_flag = 1; + if (force->pair && force->pair->compute_flag) pair_compute_flag = 1; + else pair_compute_flag = 0; + if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1; + else kspace_compute_flag = 0; + + igroup = group->find(arg[1]); + if (igroup == -1) error->all(FLERR,"Could not find numerical difference group ID"); + groupbit = group->bitmask[igroup]; + gcount = group->count(igroup); + flen = gcount*3; + memory->create(groupmap,atom->natoms,"total_group_map:total_group_map"); + local_forces = NULL; + global_forces = NULL; + array_flag = 1; + size_array_cols = 3; + size_array_rows = gcount; + + memory->create(local_forces,gcount,3,"fix_numdiff:local_forces"); + memory->create(global_forces,gcount,3,"fix_numdiff:global_forces"); + memory->grow(temp_f, atom->natoms, 3, "fix_numdiff:temporary_forces"); + + for (bigint i = 0; i < gcount; i++) + for (int j = 0; j < 3; j++) { + global_forces[i][j] = 0; + local_forces[i][j] = 0; + } + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +FixNumDiff::~FixNumDiff() +{ + memory->destroy(groupmap); + memory->destroy(local_forces); + memory->destroy(global_forces); + memory->destroy(temp_f); +} + +/* ---------------------------------------------------------------------- */ + +int FixNumDiff::setmask() +{ + datamask_read = datamask_modify = 0; + + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + mask |= MIN_POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixNumDiff::init() +{ + // check variables + + if (gcount == atom->natoms) + for (bigint i=0; inatoms; i++) + groupmap[i] = i; + else + create_groupmap(); + + if (strstr(update->integrate_style,"respa")) { + ilevel_respa = ((Respa *) update->integrate)->nlevels-1; + if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNumDiff::min_setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixNumDiff::post_force(int vflag) +{ + if (update->ntimestep % nevery) return; + + // energy and virial setup + + calculate_forces(vflag); + + // if (lmp->kokkos) + // atom->sync_modify(Host, (unsigned int) (F_MASK | MASK_MASK), + // (unsigned int) F_MASK); +} + +/* ---------------------------------------------------------------------- */ + +void FixNumDiff::post_force_respa(int vflag, int ilevel, int /*iloop*/) +{ + if (ilevel == ilevel_respa) post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixNumDiff::min_post_force(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- + create dynamical matrix +------------------------------------------------------------------------- */ + +void FixNumDiff::calculate_forces(int vflag) +{ + int local_idx; // local index + bigint natoms = atom->natoms; + bigint *gm = groupmap; + double **f = atom->f; + double temp = 1.0 / 2 / del; + int nlocal = atom->nlocal; + + for (bigint i = 0; i < natoms; i++) + for (int j = 0; j < 3; j++) + temp_f[i][j] = f[i][j]; + + //initialize forces to all zeros + nd_force_clear(local_forces); + nd_force_clear(global_forces); + + for (bigint i=1; i<=natoms; i++){ + local_idx = atom->map(i); + if (gm[i-1] < 0) + continue; + for (int alpha=0; alpha<3; alpha++){ + displace_atom(local_idx, alpha, 1); + update_force(vflag); + if (local_idx >= 0 && local_idx < nlocal) + local_forces[gm[i-1]][alpha] -= energy; + + displace_atom(local_idx,alpha,-2); + update_force(vflag); + if (local_idx >= 0 && local_idx < nlocal) { + local_forces[gm[i-1]][alpha] += energy; + local_forces[gm[i-1]][alpha] *= temp; + } + displace_atom(local_idx,alpha,1); + } + for (int k=0; kx; + int *sametag = atom->sametag; + int j = local_idx; + x[local_idx][direction] += del*magnitude; + + while (sametag[j] >= 0){ + j = sametag[j]; + x[j][direction] += del*magnitude; + } +} + +/* ---------------------------------------------------------------------- + evaluate potential energy and forces + may migrate atoms due to reneighboring + return new energy, which should include nextra_global dof + return negative gradient stored in atom->f + return negative gradient for nextra_global dof in fextra +------------------------------------------------------------------------- */ + +void FixNumDiff::update_force(int vflag) +{ + force_clear(); + + if (pair_compute_flag) { + force->pair->compute(eflag,vflag); + timer->stamp(Timer::PAIR); + } + if (atom->molecular) { + if (force->bond) { + force->bond->compute(eflag,vflag); + } if (force->angle) { + force->angle->compute(eflag,vflag); + } if (force->dihedral) { + force->dihedral->compute(eflag,vflag); + } if (force->improper) { + force->improper->compute(eflag,vflag); + } + timer->stamp(Timer::BOND); + } + if (kspace_compute_flag) { + force->kspace->compute(eflag,vflag); + timer->stamp(Timer::KSPACE); + } + // if (force->newton) { + // comm->reverse_comm(); + // timer->stamp(Timer::COMM); + // } + compute_energy(); + + +} + +/* ---------------------------------------------------------------------- + clear force on own & ghost atoms + clear other arrays as needed +------------------------------------------------------------------------- */ + +void FixNumDiff::force_clear() +{ + if (external_force_clear) return; + + // clear global force array + // if either newton flag is set, also include ghosts + + size_t nbytes = sizeof(double) * atom->nlocal; + if (force->newton) nbytes += sizeof(double) * atom->nghost; + + if (nbytes) { + memset(&atom->f[0][0],0,3*nbytes); + } +} + +/* ---------------------------------------------------------------------- + clear forces needed +------------------------------------------------------------------------- */ + +void FixNumDiff::nd_force_clear(double **forces) +{ + + size_t nbytes = sizeof(double) * flen; + + + if (nbytes) { + memset(&forces[0][0],0,nbytes); + } +} + +/* ---------------------------------------------------------------------- */ +void FixNumDiff::compute_energy() +{ + double one = 0.0; + if (pair_compute_flag) + one += force->pair->eng_vdwl + force->pair->eng_coul; + + if (atom->molecular) { + if (force->bond) one += force->bond->energy; + if (force->angle) one += force->angle->energy; + if (force->dihedral) one += force->dihedral->energy; + if (force->improper) one += force->improper->energy; + } + + MPI_Allreduce(&one,&energy,1,MPI_DOUBLE,MPI_SUM,world); + + if (kspace_compute_flag) energy += force->kspace->energy; + + if (pairflag && force->pair && force->pair->tail_flag) { + double volume = domain->xprd * domain->yprd * domain->zprd; + energy += force->pair->etail / volume; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNumDiff::create_groupmap() +{ + //Create a group map which maps atom order onto group + // groupmap[global atom index-1] = output column/row + + int local_idx; // local index + int gid = 0; //group index + int nlocal = atom->nlocal; + int *mask = atom->mask; + bigint natoms = atom->natoms; + int *recv = new int[comm->nprocs]; + int *displs = new int[comm->nprocs]; + bigint *temp_groupmap = new bigint[natoms]; + + //find number of local atoms in the group (final_gid) + for (bigint i=1; i<=natoms; i++){ + local_idx = atom->map(i); + if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit) + gid += 1; // gid at the end of loop is final_Gid + } + //create an array of length final_gid + bigint *sub_groupmap = new bigint[gid]; + + gid = 0; + //create a map between global atom id and group atom id for each proc + for (bigint i=1; i<=natoms; i++){ + local_idx = atom->map(i); + if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){ + sub_groupmap[gid] = i; + gid += 1; + } + } + + //populate arrays for Allgatherv + for (int i=0; inprocs; i++){ + recv[i] = 0; + } + recv[comm->me] = gid; + MPI_Allreduce(recv,displs,comm->nprocs,MPI_INT,MPI_SUM,world); + for (int i=0; inprocs; i++){ + recv[i]=displs[i]; + if (i>0) displs[i] = displs[i-1]+recv[i-1]; + else displs[i] = 0; + } + + //combine subgroup maps into total temporary groupmap + MPI_Allgatherv(sub_groupmap,gid,MPI_LMP_BIGINT,temp_groupmap,recv,displs,MPI_LMP_BIGINT,world); + std::sort(temp_groupmap,temp_groupmap+gcount); + + //populate member groupmap based on temp groupmap + bigint j = 0; + for (bigint i=1; i<=natoms; i++){ + // flag groupmap contents that are in temp_groupmap + if (j < gcount && i == temp_groupmap[j]) + groupmap[i-1] = j++; + else + groupmap[i-1] = -1; + } + + //free that memory! + delete[] recv; + delete[] displs; + delete[] sub_groupmap; + delete[] temp_groupmap; +} + +/* ---------------------------------------------------------------------- + return force calculated by numerical difference +------------------------------------------------------------------------- */ + +double FixNumDiff::compute_array(int i, int j) +{ + return global_forces[i][j]; +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double FixNumDiff::memory_usage() +{ + bigint bytes = 0.0; + bytes += atom->natoms * 3 * sizeof(double); // temp_f + bytes += 2 * flen * sizeof(double); // local_f, global_f + bytes += gcount * sizeof(bigint); // groupmap + return bytes; +} diff --git a/src/fix_num_diff.h b/src/fix_num_diff.h new file mode 100644 index 0000000000..e49480437b --- /dev/null +++ b/src/fix_num_diff.h @@ -0,0 +1,114 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(numdiff,FixNumDiff) + +#else + +#ifndef LMP_FIX_NUMDIFF_H +#define LMP_FIX_NUMDIFF_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixNumDiff : public Fix { + public: + FixNumDiff(class LAMMPS *, int, char **); + ~FixNumDiff(); + int setmask(); + void init(); + void min_setup(int); + void post_force(int); + void post_force_respa(int, int, int); + void min_post_force(int); + double compute_array(int, int); + double memory_usage(); + +protected: + int eflag; // flags for energy/virial computation + int external_force_clear; // clear forces locally or externally + + int triclinic; // 0 if domain is orthog, 1 if triclinic + int pairflag; + + int pair_compute_flag; // 0 if pair->compute is skipped + int kspace_compute_flag; // 0 if kspace->compute is skipped + + double **local_forces; // local forces from numerical difference (this might be usefull for debugging) + double **global_forces; // global forces from numerical difference + + void update_force(int vflag); + void force_clear(); + // virtual void openfile(const char* filename); + + private: + void create_groupmap(); + void displace_atom(int local_idx, int direction, int magnitude); + void nd_force_clear(double **forces); + void calculate_forces(int vflag); + void compute_energy(); + + int ilevel_respa; + double del; + int nmax; + + int igroup,groupbit; + bigint gcount; // number of atoms in group + bigint flen; // rank of dynamical matrix + int scaleflag; + int me; + bigint *groupmap; + double **temp_f; + double energy; + +}; + +} + +#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: Region ID for fix numdiff does not exist + +Self-explanatory. + +E: Variable name for fix numdiff does not exist + +Self-explanatory. + +E: Variable for fix numdiff is invalid style + +Self-explanatory. + +E: Cannot use variable energy with constant force in fix numdiff + +This is because for constant force, LAMMPS can compute the change +in energy directly. + +E: Must use variable energy with fix numdiff + +Must define an energy variable when applying a dynamic +force during minimization. + +*/ From 95de4f38c9bdec55911b3a92f287086275acb65f Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Thu, 20 Feb 2020 23:35:47 -0700 Subject: [PATCH 03/59] Edit includes --- src/fix_num_diff.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/fix_num_diff.cpp b/src/fix_num_diff.cpp index 102c6166bd..0c4ee073b5 100644 --- a/src/fix_num_diff.cpp +++ b/src/fix_num_diff.cpp @@ -14,7 +14,7 @@ #include "fix_num_diff.h" #include #include -#include +#include #include "atom.h" #include "atom_masks.h" #include "update.h" @@ -37,6 +37,7 @@ #include "error.h" #include "force.h" #include "group.h" +#include //TODO: Add energy from potentials to single energy array and then reverse comm pack and unpack From 13bff076067672a96884752daee32d54e9abca2f Mon Sep 17 00:00:00 2001 From: Sievers Date: Tue, 25 Feb 2020 15:32:37 -0700 Subject: [PATCH 04/59] Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array --- doc/src/fix_num_diff.rst | 78 +++ examples/numdiff/README.md | 13 + examples/numdiff/argon.lmp | 886 ++++++++++++++++++++++++++++++++++ examples/numdiff/ff-argon.lmp | 20 + examples/numdiff/in.numdiff | 28 ++ src/fix_num_diff.cpp | 274 ++++------- src/fix_num_diff.h | 20 +- 7 files changed, 1134 insertions(+), 185 deletions(-) create mode 100644 doc/src/fix_num_diff.rst create mode 100644 examples/numdiff/README.md create mode 100644 examples/numdiff/argon.lmp create mode 100644 examples/numdiff/ff-argon.lmp create mode 100644 examples/numdiff/in.numdiff diff --git a/doc/src/fix_num_diff.rst b/doc/src/fix_num_diff.rst new file mode 100644 index 0000000000..189b26e3f7 --- /dev/null +++ b/doc/src/fix_num_diff.rst @@ -0,0 +1,78 @@ +.. index:: fix numdiff + +fix numdiff command +==================== + +Syntax +"""""" + + +.. parsed-literal:: + + fix ID group-ID numdiff Nevery Delta + +* ID, group-ID are documented in :doc:`fix ` command +* numdiff = style name of this fix command +* Nevery = calculate force by finite difference every this many timesteps +* Delta = finite difference displacement length (distance units) + + +Examples +"""""""" + + +.. parsed-literal:: + + fix 1 all numdiff 1 0.0001 + fix 1 all numdiff 10 1e-6 + fix 1 all numdiff 100 0.01 + +Description +""""""""""" + +Calculate forces through finite difference of energy versus position. +The resulting per-atom forces can be used by :doc:`dump custom `. + +The group specified with the command means only atoms within the group +have their averages computed. Results are set to 0.0 for atoms not in +the group. + + +---------- + + +The *Nevery*\ argument specifies on what timesteps the force will +be used calculated by finite difference. + +The *Delta*\ argument specifies the positional displacement each +atom will undergo. + + +---------- + + +**Restart, fix\_modify, output, run start/stop, minimize info:** + +No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options +are relevant to this fix. No global scalar or vector quantities are +stored by this fix for access by various :doc:`output commands `. + +This fix produces a per-atom array which can be accessed by +various :doc:`output commands `. . This fix produces +a per-atom array of the forces calculated by finite difference. The +per-atom values should only be accessed on timesteps that are multiples +of *Nfreq* since that is when the finite difference forces are calculated. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`dynamical_matrix `, + +**Default:** none diff --git a/examples/numdiff/README.md b/examples/numdiff/README.md new file mode 100644 index 0000000000..d88f66d65c --- /dev/null +++ b/examples/numdiff/README.md @@ -0,0 +1,13 @@ +# LAMMPS FIX NUMDIFF EXAMPLE + +## Numerical Difference Fix + +This directory contains the ingredients to run an NVE simulation using the numerical difference fix and calculate error in forces. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP lmp_mpi -in.numdiff +``` + +## Required LAMMPS packages: MOLECULE package diff --git a/examples/numdiff/argon.lmp b/examples/numdiff/argon.lmp new file mode 100644 index 0000000000..00214b4c54 --- /dev/null +++ b/examples/numdiff/argon.lmp @@ -0,0 +1,886 @@ +LAMMPS description + + 864 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 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21.4310000 10.7150000 + 849 849 1 0.0000000 26.7880000 21.4310000 16.0730000 + 850 850 1 0.0000000 26.7880000 21.4310000 21.4310000 + 851 851 1 0.0000000 26.7880000 21.4310000 26.7880000 + 852 852 1 0.0000000 26.7880000 21.4310000 32.1460000 + 853 853 1 0.0000000 26.7880000 26.7880000 5.3580000 + 854 854 1 0.0000000 26.7880000 26.7880000 10.7150000 + 855 855 1 0.0000000 26.7880000 26.7880000 16.0730000 + 856 856 1 0.0000000 26.7880000 26.7880000 21.4310000 + 857 857 1 0.0000000 26.7880000 26.7880000 26.7880000 + 858 858 1 0.0000000 26.7880000 26.7880000 32.1460000 + 859 859 1 0.0000000 26.7880000 32.1460000 5.3580000 + 860 860 1 0.0000000 26.7880000 32.1460000 10.7150000 + 861 861 1 0.0000000 26.7880000 32.1460000 16.0730000 + 862 862 1 0.0000000 26.7880000 32.1460000 21.4310000 + 863 863 1 0.0000000 26.7880000 32.1460000 26.7880000 + 864 864 1 0.0000000 26.7880000 32.1460000 32.1460000 + diff --git a/examples/numdiff/ff-argon.lmp b/examples/numdiff/ff-argon.lmp new file mode 100644 index 0000000000..b6f7bc931a --- /dev/null +++ b/examples/numdiff/ff-argon.lmp @@ -0,0 +1,20 @@ +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/numdiff/in.numdiff b/examples/numdiff/in.numdiff new file mode 100644 index 0000000000..c42f80b94b --- /dev/null +++ b/examples/numdiff/in.numdiff @@ -0,0 +1,28 @@ +# Numerical difference calculation of error in forces + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + +include ff-argon.lmp + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.001 + +fix numdiff all numdiff 200 0.0001 +fix nve all nve + +variable errx atom fx-f_numdiff[1] +variable erry atom fy-f_numdiff[2] +variable errz atom fz-f_numdiff[3] + +dump forces all custom 200 force_error.dump v_errx v_erry v_errz +thermo 200 +run 2000 + + diff --git a/src/fix_num_diff.cpp b/src/fix_num_diff.cpp index 0c4ee073b5..1122b36410 100644 --- a/src/fix_num_diff.cpp +++ b/src/fix_num_diff.cpp @@ -12,14 +12,14 @@ ------------------------------------------------------------------------- */ #include "fix_num_diff.h" +#include #include #include -#include #include "atom.h" -#include "atom_masks.h" #include "update.h" #include "modify.h" #include "comm.h" +#include "compute.h" #include "domain.h" #include "region.h" #include "respa.h" @@ -37,9 +37,6 @@ #include "error.h" #include "force.h" #include "group.h" -#include - -//TODO: Add energy from potentials to single energy array and then reverse comm pack and unpack using namespace LAMMPS_NS; using namespace FixConst; @@ -49,12 +46,13 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), groupmap(NULL), local_forces(NULL), global_forces(NULL), temp_f(NULL) + Fix(lmp, narg, arg), numdiff_forces(NULL), temp_f(NULL), temp_x(NULL), id_pe(NULL) { respa_level_support = 1; ilevel_respa = 0; eflag = 1; - energy = 0; + energy = 0.0; + size_peratom_cols = 3; if (narg < 5) error->all(FLERR,"Illegal fix numdiff command"); @@ -62,7 +60,7 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : del = force->numeric(FLERR,arg[4]); if (nevery <= 0) - error->all(FLERR,"Illegal fix ave/atom command"); + error->all(FLERR,"Illegal fix numdiff command"); peratom_flag = 1; if (force->pair && force->pair->compute_flag) pair_compute_flag = 1; @@ -70,39 +68,45 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1; else kspace_compute_flag = 0; - igroup = group->find(arg[1]); - if (igroup == -1) error->all(FLERR,"Could not find numerical difference group ID"); - groupbit = group->bitmask[igroup]; - gcount = group->count(igroup); - flen = gcount*3; - memory->create(groupmap,atom->natoms,"total_group_map:total_group_map"); - local_forces = NULL; - global_forces = NULL; - array_flag = 1; - size_array_cols = 3; - size_array_rows = gcount; + numdiff_forces = NULL; - memory->create(local_forces,gcount,3,"fix_numdiff:local_forces"); - memory->create(global_forces,gcount,3,"fix_numdiff:global_forces"); - memory->grow(temp_f, atom->natoms, 3, "fix_numdiff:temporary_forces"); + maxatom1 = 0; - for (bigint i = 0; i < gcount; i++) - for (int j = 0; j < 3; j++) { - global_forces[i][j] = 0; - local_forces[i][j] = 0; - } + int n = strlen(id) + 6; + id_pe = new char[n]; + strcpy(id_pe,id); + strcat(id_pe,"_pe"); + + char **newarg = new char*[10]; + newarg[0] = id_pe; + newarg[1] = group->names[igroup]; + newarg[2] = (char *) "pe"; + newarg[3] = (char *) "pair"; + newarg[4] = (char *) "bond"; + newarg[5] = (char *) "angle"; + newarg[6] = (char *) "dihedral"; + newarg[7] = (char *) "improper"; + newarg[8] = (char *) "kspace"; + newarg[9] = (char *) "fix"; + modify->add_compute(3,newarg); + delete [] newarg; nmax = 0; + memory->create(numdiff_forces,atom->natoms,3,"numdiff:numdiff_force"); + force_clear(numdiff_forces); + array_atom = numdiff_forces; } /* ---------------------------------------------------------------------- */ FixNumDiff::~FixNumDiff() { - memory->destroy(groupmap); - memory->destroy(local_forces); - memory->destroy(global_forces); + memory->destroy(numdiff_forces); memory->destroy(temp_f); + memory->destroy(temp_x); + + modify->delete_compute(id_pe); + delete [] id_pe; } /* ---------------------------------------------------------------------- */ @@ -124,11 +128,10 @@ void FixNumDiff::init() { // check variables - if (gcount == atom->natoms) - for (bigint i=0; inatoms; i++) - groupmap[i] = i; - else - create_groupmap(); + int icompute = modify->find_compute(id_pe); + if (icompute < 0) + error->all(FLERR,"Compute ID for fix numdiff does not exist"); + pe = modify->compute[icompute]; if (strstr(update->integrate_style,"respa")) { ilevel_respa = ((Respa *) update->integrate)->nlevels-1; @@ -138,13 +141,6 @@ void FixNumDiff::init() /* ---------------------------------------------------------------------- */ -void FixNumDiff::min_setup(int vflag) -{ - post_force(vflag); -} - -/* ---------------------------------------------------------------------- */ - void FixNumDiff::post_force(int vflag) { if (update->ntimestep % nevery) return; @@ -180,45 +176,66 @@ void FixNumDiff::calculate_forces(int vflag) { int local_idx; // local index bigint natoms = atom->natoms; - bigint *gm = groupmap; double **f = atom->f; + double **x = atom->x; double temp = 1.0 / 2 / del; int nlocal = atom->nlocal; + int *mask = atom->mask; + int flag = 0; + int allflag = 0; + + if (atom->nmax > maxatom1) { + memory->destroy(numdiff_forces); + memory->destroy(temp_f); + memory->destroy(temp_x); + maxatom1 = atom->nmax; + memory->create(numdiff_forces,maxatom1,3,"numdiff:numdiff_force"); + memory->create(temp_f,maxatom1,3,"numdiff:temp_f"); + memory->create(temp_x,maxatom1,3,"numdiff:temp_x"); + array_atom = numdiff_forces; + } for (bigint i = 0; i < natoms; i++) for (int j = 0; j < 3; j++) temp_f[i][j] = f[i][j]; + for (bigint i = 0; i < natoms; i++) + for (int j = 0; j < 3; j++) + temp_x[i][j] = x[i][j]; + //initialize forces to all zeros - nd_force_clear(local_forces); - nd_force_clear(global_forces); + force_clear(numdiff_forces); for (bigint i=1; i<=natoms; i++){ local_idx = atom->map(i); - if (gm[i-1] < 0) - continue; + if (mask[local_idx] && groupbit) flag = 1; + else flag = 0; + MPI_Allreduce(&flag, &allflag,1, MPI_INT, MPI_SUM,world); + if (!allflag) continue; for (int alpha=0; alpha<3; alpha++){ displace_atom(local_idx, alpha, 1); - update_force(vflag); + update_energy(vflag); if (local_idx >= 0 && local_idx < nlocal) - local_forces[gm[i-1]][alpha] -= energy; + numdiff_forces[local_idx][alpha] -= energy; displace_atom(local_idx,alpha,-2); - update_force(vflag); + update_energy(vflag); if (local_idx >= 0 && local_idx < nlocal) { - local_forces[gm[i-1]][alpha] += energy; - local_forces[gm[i-1]][alpha] *= temp; + numdiff_forces[local_idx][alpha] += energy; + numdiff_forces[local_idx][alpha] *= temp; } displace_atom(local_idx,alpha,1); } - for (int k=0; kf); if (pair_compute_flag) { force->pair->compute(eflag,vflag); @@ -272,140 +289,49 @@ void FixNumDiff::update_force(int vflag) force->kspace->compute(eflag,vflag); timer->stamp(Timer::KSPACE); } - // if (force->newton) { - // comm->reverse_comm(); - // timer->stamp(Timer::COMM); - // } - compute_energy(); - -} - -/* ---------------------------------------------------------------------- - clear force on own & ghost atoms - clear other arrays as needed -------------------------------------------------------------------------- */ - -void FixNumDiff::force_clear() -{ - if (external_force_clear) return; - - // clear global force array - // if either newton flag is set, also include ghosts - - size_t nbytes = sizeof(double) * atom->nlocal; - if (force->newton) nbytes += sizeof(double) * atom->nghost; - - if (nbytes) { - memset(&atom->f[0][0],0,3*nbytes); - } + energy = pe->compute_scalar(); } /* ---------------------------------------------------------------------- clear forces needed ------------------------------------------------------------------------- */ -void FixNumDiff::nd_force_clear(double **forces) +void FixNumDiff::force_clear(double **forces) { - size_t nbytes = sizeof(double) * flen; - + size_t nbytes = sizeof(double) * atom->nlocal; + if (force->newton) nbytes += sizeof(double) * atom->nghost; if (nbytes) { - memset(&forces[0][0],0,nbytes); + memset(&forces[0][0],0,3*nbytes); } } -/* ---------------------------------------------------------------------- */ -void FixNumDiff::compute_energy() +/* ---------------------------------------------------------------------- + pack values in local atom-based array for exchange with another proc +------------------------------------------------------------------------- */ + +int FixNumDiff::pack_exchange(int i, double *buf) { - double one = 0.0; - if (pair_compute_flag) - one += force->pair->eng_vdwl + force->pair->eng_coul; - - if (atom->molecular) { - if (force->bond) one += force->bond->energy; - if (force->angle) one += force->angle->energy; - if (force->dihedral) one += force->dihedral->energy; - if (force->improper) one += force->improper->energy; - } - - MPI_Allreduce(&one,&energy,1,MPI_DOUBLE,MPI_SUM,world); - - if (kspace_compute_flag) energy += force->kspace->energy; - - if (pairflag && force->pair && force->pair->tail_flag) { - double volume = domain->xprd * domain->yprd * domain->zprd; - energy += force->pair->etail / volume; - } + int n = 0; + buf[n++] = numdiff_forces[i][0]; + buf[n++] = numdiff_forces[i][1]; + buf[n++] = numdiff_forces[i][2]; + return n; } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + unpack values in local atom-based array from exchange with another proc +------------------------------------------------------------------------- */ -void FixNumDiff::create_groupmap() +int FixNumDiff::unpack_exchange(int nlocal, double *buf) { - //Create a group map which maps atom order onto group - // groupmap[global atom index-1] = output column/row - - int local_idx; // local index - int gid = 0; //group index - int nlocal = atom->nlocal; - int *mask = atom->mask; - bigint natoms = atom->natoms; - int *recv = new int[comm->nprocs]; - int *displs = new int[comm->nprocs]; - bigint *temp_groupmap = new bigint[natoms]; - - //find number of local atoms in the group (final_gid) - for (bigint i=1; i<=natoms; i++){ - local_idx = atom->map(i); - if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit) - gid += 1; // gid at the end of loop is final_Gid - } - //create an array of length final_gid - bigint *sub_groupmap = new bigint[gid]; - - gid = 0; - //create a map between global atom id and group atom id for each proc - for (bigint i=1; i<=natoms; i++){ - local_idx = atom->map(i); - if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){ - sub_groupmap[gid] = i; - gid += 1; - } - } - - //populate arrays for Allgatherv - for (int i=0; inprocs; i++){ - recv[i] = 0; - } - recv[comm->me] = gid; - MPI_Allreduce(recv,displs,comm->nprocs,MPI_INT,MPI_SUM,world); - for (int i=0; inprocs; i++){ - recv[i]=displs[i]; - if (i>0) displs[i] = displs[i-1]+recv[i-1]; - else displs[i] = 0; - } - - //combine subgroup maps into total temporary groupmap - MPI_Allgatherv(sub_groupmap,gid,MPI_LMP_BIGINT,temp_groupmap,recv,displs,MPI_LMP_BIGINT,world); - std::sort(temp_groupmap,temp_groupmap+gcount); - - //populate member groupmap based on temp groupmap - bigint j = 0; - for (bigint i=1; i<=natoms; i++){ - // flag groupmap contents that are in temp_groupmap - if (j < gcount && i == temp_groupmap[j]) - groupmap[i-1] = j++; - else - groupmap[i-1] = -1; - } - - //free that memory! - delete[] recv; - delete[] displs; - delete[] sub_groupmap; - delete[] temp_groupmap; + int n = 0; + numdiff_forces[nlocal][0] = buf[n++]; + numdiff_forces[nlocal][1] = buf[n++]; + numdiff_forces[nlocal][2] = buf[n++]; + return n; } /* ---------------------------------------------------------------------- @@ -414,7 +340,7 @@ void FixNumDiff::create_groupmap() double FixNumDiff::compute_array(int i, int j) { - return global_forces[i][j]; + return numdiff_forces[i][j]; } /* ---------------------------------------------------------------------- @@ -424,8 +350,6 @@ double FixNumDiff::compute_array(int i, int j) double FixNumDiff::memory_usage() { bigint bytes = 0.0; - bytes += atom->natoms * 3 * sizeof(double); // temp_f - bytes += 2 * flen * sizeof(double); // local_f, global_f - bytes += gcount * sizeof(bigint); // groupmap + bytes += 3 * atom->natoms * 3 * sizeof(double); // temp_f, temp_x, numdiff_f return bytes; } diff --git a/src/fix_num_diff.h b/src/fix_num_diff.h index e49480437b..37806223cc 100644 --- a/src/fix_num_diff.h +++ b/src/fix_num_diff.h @@ -30,12 +30,13 @@ class FixNumDiff : public Fix { ~FixNumDiff(); int setmask(); void init(); - void min_setup(int); void post_force(int); void post_force_respa(int, int, int); void min_post_force(int); double compute_array(int, int); double memory_usage(); + int pack_exchange(int i, double *buf); + int unpack_exchange(int nlocal, double *buf); protected: int eflag; // flags for energy/virial computation @@ -47,17 +48,15 @@ protected: int pair_compute_flag; // 0 if pair->compute is skipped int kspace_compute_flag; // 0 if kspace->compute is skipped - double **local_forces; // local forces from numerical difference (this might be usefull for debugging) - double **global_forces; // global forces from numerical difference + double **numdiff_forces; // local forces from numerical difference (this might be usefull for debugging) - void update_force(int vflag); - void force_clear(); + void update_energy(int vflag); + void force_clear(double **forces); // virtual void openfile(const char* filename); private: void create_groupmap(); void displace_atom(int local_idx, int direction, int magnitude); - void nd_force_clear(double **forces); void calculate_forces(int vflag); void compute_energy(); @@ -65,14 +64,15 @@ protected: double del; int nmax; - int igroup,groupbit; - bigint gcount; // number of atoms in group - bigint flen; // rank of dynamical matrix int scaleflag; int me; - bigint *groupmap; double **temp_f; + double **temp_x; double energy; + int maxatom1; + + char *id_pe; + class Compute *pe; }; From 72891aacb24050f930e90fc1c28f3ce77063503b Mon Sep 17 00:00:00 2001 From: Sievers Date: Tue, 25 Feb 2020 16:23:35 -0700 Subject: [PATCH 05/59] Fixed groups not working --- src/fix_num_diff.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/fix_num_diff.cpp b/src/fix_num_diff.cpp index 1122b36410..0529183a04 100644 --- a/src/fix_num_diff.cpp +++ b/src/fix_num_diff.cpp @@ -79,7 +79,7 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : char **newarg = new char*[10]; newarg[0] = id_pe; - newarg[1] = group->names[igroup]; + newarg[1] = (char *) "all"; newarg[2] = (char *) "pe"; newarg[3] = (char *) "pair"; newarg[4] = (char *) "bond"; @@ -208,7 +208,7 @@ void FixNumDiff::calculate_forces(int vflag) for (bigint i=1; i<=natoms; i++){ local_idx = atom->map(i); - if (mask[local_idx] && groupbit) flag = 1; + if (mask[local_idx] & groupbit) flag = 1; else flag = 0; MPI_Allreduce(&flag, &allflag,1, MPI_INT, MPI_SUM,world); if (!allflag) continue; From b0eb940b052c7105332d05f0a7e92775e8b0d91d Mon Sep 17 00:00:00 2001 From: Sievers Date: Tue, 25 Feb 2020 16:30:13 -0700 Subject: [PATCH 06/59] Added numdiff to false positives --- doc/utils/sphinx-config/false_positives.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index bd44de0761..a26bf59647 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2035,6 +2035,7 @@ nucleotides num numa numactl +numdiff numericalfreedom numerics numpy From f18f2537e698a67271c5ac1f1f481dfa64cf4241 Mon Sep 17 00:00:00 2001 From: Sievers Date: Tue, 25 Feb 2020 16:35:54 -0700 Subject: [PATCH 07/59] Updated error/warnings section --- src/fix_num_diff.h | 20 +------------------- 1 file changed, 1 insertion(+), 19 deletions(-) diff --git a/src/fix_num_diff.h b/src/fix_num_diff.h index 37806223cc..eaf54ca5a7 100644 --- a/src/fix_num_diff.h +++ b/src/fix_num_diff.h @@ -89,26 +89,8 @@ 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: Region ID for fix numdiff does not exist +E: Compute ID for fix numdiff does not exist Self-explanatory. -E: Variable name for fix numdiff does not exist - -Self-explanatory. - -E: Variable for fix numdiff is invalid style - -Self-explanatory. - -E: Cannot use variable energy with constant force in fix numdiff - -This is because for constant force, LAMMPS can compute the change -in energy directly. - -E: Must use variable energy with fix numdiff - -Must define an energy variable when applying a dynamic -force during minimization. - */ From 49873f765c63f9f1f0e175e4a8605f85ab338fdf Mon Sep 17 00:00:00 2001 From: Sievers Date: Tue, 25 Feb 2020 16:53:04 -0700 Subject: [PATCH 08/59] Added comment to credit myself --- src/fix_num_diff.cpp | 2 ++ src/fix_num_diff.h | 2 ++ 2 files changed, 4 insertions(+) diff --git a/src/fix_num_diff.cpp b/src/fix_num_diff.cpp index 0529183a04..e713072c91 100644 --- a/src/fix_num_diff.cpp +++ b/src/fix_num_diff.cpp @@ -9,6 +9,8 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. + + Fix_num_diff was created by Charles Sievers (UC Davis) ------------------------------------------------------------------------- */ #include "fix_num_diff.h" diff --git a/src/fix_num_diff.h b/src/fix_num_diff.h index eaf54ca5a7..29f7aa8681 100644 --- a/src/fix_num_diff.h +++ b/src/fix_num_diff.h @@ -9,6 +9,8 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. + + Fix_num_diff was created by Charles Sievers (UC Davis) ------------------------------------------------------------------------- */ #ifdef FIX_CLASS From 5be0f1525ae15e87c81fb4cc20622b9e19e7d183 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 26 Feb 2020 14:02:53 +0100 Subject: [PATCH 09/59] source files for pair coul/slater Source files for long- and short-range coulombic interactions which are smeared with an exponential function (slater-type of smearing) --- src/USER-MISC/pair_coul_slater_cut.cpp | 187 +++++++++++ src/USER-MISC/pair_coul_slater_cut.h | 53 +++ src/USER-MISC/pair_coul_slater_long.cpp | 422 ++++++++++++++++++++++++ src/USER-MISC/pair_coul_slater_long.h | 78 +++++ 4 files changed, 740 insertions(+) create mode 100644 src/USER-MISC/pair_coul_slater_cut.cpp create mode 100644 src/USER-MISC/pair_coul_slater_cut.h create mode 100644 src/USER-MISC/pair_coul_slater_long.cpp create mode 100644 src/USER-MISC/pair_coul_slater_long.h diff --git a/src/USER-MISC/pair_coul_slater_cut.cpp b/src/USER-MISC/pair_coul_slater_cut.cpp new file mode 100644 index 0000000000..7d7e727d0d --- /dev/null +++ b/src/USER-MISC/pair_coul_slater_cut.cpp @@ -0,0 +1,187 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing author: Evangelos Voyiatzis (Royal DSM) + * ------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_coul_slater_cut.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairCoulSlaterCut::PairCoulSlaterCut(LAMMPS *lmp) : PairCoulCut(lmp) {} + +/* ---------------------------------------------------------------------- */ + +void PairCoulSlaterCut::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; + double rsq,r2inv,r,rinv,forcecoul,factor_coul,bracket_term; + int *ilist,*jlist,*numneigh,**firstneigh; + + ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + 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]; + qtmp = q[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]; + factor_coul = special_coul[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]) { + r2inv = 1.0/rsq; + r = sqrt(rsq); + rinv = 1.0/r; + bracket_term = 1 - exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + forcecoul = qqrd2e * scale[itype][jtype] * + qtmp*q[j] * bracket_term * rinv; + fpair = factor_coul*forcecoul * r2inv; + + 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 (eflag) ecoul = factor_coul * qqrd2e * + scale[itype][jtype] * qtmp*q[j] * rinv * + (1 - (1 + r/lamda)*exp(-2*r/lamda)); + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + 0.0,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairCoulSlaterCut::settings(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR,"Illegal pair_style command"); + + lamda = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCoulSlaterCut::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&lamda,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCoulSlaterCut::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_global,sizeof(double),1,fp); + fread(&lamda,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- */ + +double PairCoulSlaterCut::single(int i, int j, int /*itype*/, int /*jtype*/, + double rsq, double factor_coul, double /*factor_lj*/, + double &fforce) +{ + double r2inv,r,rinv,forcecoul,phicoul,bracket_term; + + r2inv = 1.0/rsq; + r = sqrt(rsq); + rinv = 1.0/r; + bracket_term = 1 - exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + forcecoul = force->qqrd2e * atom->q[i]*atom->q[j] * + bracket_term * rinv; + fforce = factor_coul*forcecoul * r2inv; + + phicoul = force->qqrd2e * atom->q[i]*atom->q[j] * rinv * (1 - (1 + r/lamda)*exp(-2*r/lamda)); + return factor_coul*phicoul; +} diff --git a/src/USER-MISC/pair_coul_slater_cut.h b/src/USER-MISC/pair_coul_slater_cut.h new file mode 100644 index 0000000000..fbf5f61f0f --- /dev/null +++ b/src/USER-MISC/pair_coul_slater_cut.h @@ -0,0 +1,53 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(coul/slater/cut,PairCoulSlaterCut) + +#else + +#ifndef LMP_PAIR_COUL_SLATER_CUT_H +#define LMP_PAIR_COUL_SLATER_CUT_H + +#include "pair_coul_cut.h" + +namespace LAMMPS_NS { + +class PairCoulSlaterCut : public PairCoulCut { + public: + PairCoulSlaterCut(class LAMMPS *); + virtual void compute(int, int); + void settings(int, char **); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + double single(int, int, int, int, double, double, double, double &); + + protected: + double lamda; +}; + +} + +#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. + +*/ diff --git a/src/USER-MISC/pair_coul_slater_long.cpp b/src/USER-MISC/pair_coul_slater_long.cpp new file mode 100644 index 0000000000..f5b7461db7 --- /dev/null +++ b/src/USER-MISC/pair_coul_slater_long.cpp @@ -0,0 +1,422 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing author: Evangelos Voyiatzis (Royal DSM) + * ------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_coul_slater_long.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "kspace.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +/* ---------------------------------------------------------------------- */ + +PairCoulSlaterLong::PairCoulSlaterLong(LAMMPS *lmp) : Pair(lmp) +{ + ewaldflag = pppmflag = 1; + //ftable = NULL; + qdist = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +PairCoulSlaterLong::~PairCoulSlaterLong() +{ + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(scale); + } + //if (ftable) free_tables(); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairCoulSlaterLong::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; +// double fraction,table; + double r,r2inv,forcecoul,factor_coul; + double grij,expm2,prefactor,t,erfc; + int *ilist,*jlist,*numneigh,**firstneigh; + double rsq; + double slater_term; +// int itable; + + ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + 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]; + qtmp = q[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]; + factor_coul = special_coul[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 < cut_coulsq) { + r2inv = 1.0/rsq; +// if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; +/* + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = scale[itype][jtype] * qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = scale[itype][jtype] * qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } +*/ + + fpair = forcecoul * r2inv; + + 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 (eflag) { +// if (!ncoultablebits || rsq <= tabinnersq) + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); +/* + else { + table = etable[itable] + fraction*detable[itable]; + ecoul = scale[itype][jtype] * qtmp*q[j] * table; + } +*/ + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + 0.0,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairCoulSlaterLong::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(scale,n+1,n+1,"pair:scale"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairCoulSlaterLong::settings(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR,"Illegal pair_style command"); + + lamda = force->numeric(FLERR,arg[0]); + cut_coul = force->numeric(FLERR,arg[1]); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairCoulSlaterLong::coeff(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR,"Incorrect args for pair coefficients"); + 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); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + scale[i][j] = 1.0; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairCoulSlaterLong::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style coul/slater/long requires atom attribute q"); + + neighbor->request(this,instance_me); + + cut_coulsq = cut_coul * cut_coul; + + // insure use of KSpace long-range solver, set g_ewald + + if (force->kspace == NULL) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + + // setup force tables + + // if (ncoultablebits) init_tables(cut_coul,NULL); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairCoulSlaterLong::init_one(int i, int j) +{ + scale[j][i] = scale[i][j]; + return cut_coul+2.0*qdist; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCoulSlaterLong::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) + fwrite(&scale[i][j],sizeof(double),1,fp); + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCoulSlaterLong::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(&scale[i][j],sizeof(double),1,fp); + MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCoulSlaterLong::write_restart_settings(FILE *fp) +{ + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&lamda,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + //fwrite(&ncoultablebits,sizeof(int),1,fp); + //fwrite(&tabinner,sizeof(double),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCoulSlaterLong::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_coul,sizeof(double),1,fp); + fread(&lamda,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + //fread(&ncoultablebits,sizeof(int),1,fp); + //fread(&tabinner,sizeof(double),1,fp); + } + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + //MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world); + //MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world); +} + +/* ---------------------------------------------------------------------- */ + +double PairCoulSlaterLong::single(int i, int j, int /*itype*/, int /*jtype*/, + double rsq, + double factor_coul, double /*factor_lj*/, + double &fforce) +{ + double r2inv,r,grij,expm2,t,erfc,prefactor; + double slater_term; +// double fraction,table; + double forcecoul,phicoul; +// int itable; + + r2inv = 1.0/rsq; +// if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; +/* + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = atom->q[i]*atom->q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = atom->q[i]*atom->q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } +*/ + fforce = forcecoul * r2inv; + +// if (!ncoultablebits || rsq <= tabinnersq) + phicoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); +/* + else { + table = etable[itable] + fraction*detable[itable]; + phicoul = atom->q[i]*atom->q[j] * table; + } +*/ + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor; + + return phicoul; +} + +/* ---------------------------------------------------------------------- */ + +void *PairCoulSlaterLong::extract(const char *str, int &dim) +{ + if (strcmp(str,"cut_coul") == 0) { + dim = 0; + return (void *) &cut_coul; + } + if (strcmp(str,"lamda") == 0) { + dim = 0; + return (void *) &lamda; + } + if (strcmp(str,"scale") == 0) { + dim = 2; + return (void *) scale; + } + return NULL; +} diff --git a/src/USER-MISC/pair_coul_slater_long.h b/src/USER-MISC/pair_coul_slater_long.h new file mode 100644 index 0000000000..267a10862e --- /dev/null +++ b/src/USER-MISC/pair_coul_slater_long.h @@ -0,0 +1,78 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(coul/slater/long,PairCoulSlaterLong) + +#else + +#ifndef LMP_PAIR_COUL_SLATER_LONG_H +#define LMP_PAIR_COUL_SLATER_LONG_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairCoulSlaterLong : public Pair { + public: + PairCoulSlaterLong(class LAMMPS *); + ~PairCoulSlaterLong(); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + virtual double single(int, int, int, int, double, double, double, double &); + virtual void *extract(const char *, int &); + + protected: + double cut_coul,cut_coulsq,qdist; + double lamda; + //double *cut_respa; + double g_ewald; + double **scale; + + virtual void allocate(); +}; + +} + +#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: Pair style coul/slater/long requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair style requires a KSpace style + +No kspace style is defined. + +*/ From 895f7aa46da7a1f05af2fca2f1684204ef5048fc Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 26 Feb 2020 14:03:43 +0100 Subject: [PATCH 10/59] Delete pair_coul_slater_cut.cpp move this file to USER-MISC --- src/pair_coul_slater_cut.cpp | 183 ----------------------------------- 1 file changed, 183 deletions(-) delete mode 100644 src/pair_coul_slater_cut.cpp diff --git a/src/pair_coul_slater_cut.cpp b/src/pair_coul_slater_cut.cpp deleted file mode 100644 index ba4da22c80..0000000000 --- a/src/pair_coul_slater_cut.cpp +++ /dev/null @@ -1,183 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include -#include -#include -#include -#include "pair_coul_slater_cut.h" -#include "atom.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -PairCoulSlaterCut::PairCoulSlaterCut(LAMMPS *lmp) : PairCoulCut(lmp) {} - -/* ---------------------------------------------------------------------- */ - -void PairCoulSlaterCut::compute(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype; - double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; - double rsq,r2inv,r,rinv,forcecoul,factor_coul,bracket_term; - int *ilist,*jlist,*numneigh,**firstneigh; - - ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - - double **x = atom->x; - double **f = atom->f; - double *q = atom->q; - int *type = atom->type; - int nlocal = atom->nlocal; - double *special_coul = force->special_coul; - int newton_pair = force->newton_pair; - double qqrd2e = force->qqrd2e; - - 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]; - qtmp = q[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]; - factor_coul = special_coul[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]) { - r2inv = 1.0/rsq; - r = sqrt(rsq); - rinv = 1.0/r; - bracket_term = 1 - exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); - forcecoul = qqrd2e * scale[itype][jtype] * - qtmp*q[j] * bracket_term * rinv; - fpair = factor_coul*forcecoul * r2inv; - - 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 (eflag) ecoul = factor_coul * qqrd2e * - scale[itype][jtype] * qtmp*q[j] * rinv * - (1 - (1 + r/lamda)*exp(-2*r/lamda)); - - if (evflag) ev_tally(i,j,nlocal,newton_pair, - 0.0,ecoul,fpair,delx,dely,delz); - } - } - } - - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairCoulSlaterCut::settings(int narg, char **arg) -{ - if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - - lamda = force->numeric(FLERR,arg[0]); - cut_global = force->numeric(FLERR,arg[1]); - - // reset cutoffs that have been explicitly set - - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) - if (setflag[i][j]) cut[i][j] = cut_global; - } -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairCoulSlaterCut::write_restart_settings(FILE *fp) -{ - fwrite(&cut_global,sizeof(double),1,fp); - fwrite(&lamda,sizeof(double),1,fp); - fwrite(&offset_flag,sizeof(int),1,fp); - fwrite(&mix_flag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairCoulSlaterCut::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&lamda,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - } - MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world); - MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); -} - -/* ---------------------------------------------------------------------- */ - -double PairCoulSlaterCut::single(int i, int j, int /*itype*/, int /*jtype*/, - double rsq, double factor_coul, double /*factor_lj*/, - double &fforce) -{ - double r2inv,r,rinv,forcecoul,phicoul,bracket_term; - - r2inv = 1.0/rsq; - r = sqrt(rsq); - rinv = 1.0/r; - bracket_term = 1 - exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); - forcecoul = force->qqrd2e * atom->q[i]*atom->q[j] * - bracket_term * rinv; - fforce = factor_coul*forcecoul * r2inv; - - phicoul = force->qqrd2e * atom->q[i]*atom->q[j] * rinv * (1 - (1 + r/lamda)*exp(-2*r/lamda)); - return factor_coul*phicoul; -} From 04e48999b2958d6bd4ae62510c35be701de3251f Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 26 Feb 2020 14:04:12 +0100 Subject: [PATCH 11/59] Delete pair_coul_slater_cut.h move this file to USER-MISC --- src/pair_coul_slater_cut.h | 53 -------------------------------------- 1 file changed, 53 deletions(-) delete mode 100644 src/pair_coul_slater_cut.h diff --git a/src/pair_coul_slater_cut.h b/src/pair_coul_slater_cut.h deleted file mode 100644 index fbf5f61f0f..0000000000 --- a/src/pair_coul_slater_cut.h +++ /dev/null @@ -1,53 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(coul/slater/cut,PairCoulSlaterCut) - -#else - -#ifndef LMP_PAIR_COUL_SLATER_CUT_H -#define LMP_PAIR_COUL_SLATER_CUT_H - -#include "pair_coul_cut.h" - -namespace LAMMPS_NS { - -class PairCoulSlaterCut : public PairCoulCut { - public: - PairCoulSlaterCut(class LAMMPS *); - virtual void compute(int, int); - void settings(int, char **); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - double single(int, int, int, int, double, double, double, double &); - - protected: - double lamda; -}; - -} - -#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. - -*/ From de9691a751af9252a2f972104ceea42f0dc48a14 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Wed, 26 Feb 2020 14:06:38 +0100 Subject: [PATCH 12/59] Update README --- src/USER-MISC/README | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 9fdc18fbe5..3bb686c1f5 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -77,6 +77,8 @@ 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 coul/slater/cut, Evangelos Voyiatzis, evoyiatzis at gmail.com, 26 February 2020 +pair_style coul/slater/long, Evangelos Voyiatzis, evoyiatzis at gmail.com, 26 February 2020 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11 pair_style e3b, Steven Strong (U Chicago), stevene.strong at gmail dot com, 16 Apr 19 pair_style drip, Mingjian Wen, University of Minnesota, wenxx151 at umn.edu, 17 Apr 19 From 7849de15b0b1429eb396a5e445a70f4deef99114 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 27 Feb 2020 16:01:38 +0100 Subject: [PATCH 13/59] Create in.slater --- examples/USER/misc/slater/in.slater | 60 +++++++++++++++++++++++++++++ 1 file changed, 60 insertions(+) create mode 100644 examples/USER/misc/slater/in.slater diff --git a/examples/USER/misc/slater/in.slater b/examples/USER/misc/slater/in.slater new file mode 100644 index 0000000000..014b55cca4 --- /dev/null +++ b/examples/USER/misc/slater/in.slater @@ -0,0 +1,60 @@ +# Bulk polyelectrolyte as described in section IV of J. Chem. Phys. 125, 224107 (2006) + +boundary p p p + +units lj +atom_style charge + +region my_sim_box block 0.0 10.0 0.0 10.0 0.0 10.0 +create_box 3 my_sim_box + +create_atoms 1 random 2804 100 my_sim_box +create_atoms 2 random 98 200 my_sim_box +create_atoms 3 random 98 300 my_sim_box + +set type 2 charge -1.0 +set type 3 charge 1.0 + +comm_modify mode single vel yes + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +pair_style hybrid/overlay dpd 1.0 1.0 245455 coul/slater/long 0.929 3.0 +pair_coeff * * dpd 25.0 4.5 +pair_coeff * * coul/slater/long + +kspace_style ewald 0.00001 +dielectric 1.0 + +neighbor 2.0 bin +neigh_modify every 1 delay 0 check no once no + +timestep 0.02 + +fix 2 all nve + +thermo 10 +thermo_style custom step spcpu temp press etotal pe ke ecoul elong evdwl +thermo_modify line one + +run 100000 +write_data data.after_equilibration + +compute RDF_1_1 all rdf 50 1 1 cutoff 3.0 +compute RDF_1_2 all rdf 50 1 2 cutoff 3.0 +compute RDF_1_3 all rdf 50 1 3 cutoff 3.0 +compute RDF_2_2 all rdf 50 2 2 cutoff 3.0 +compute RDF_2_3 all rdf 50 2 3 cutoff 3.0 +compute RDF_3_3 all rdf 50 3 3 cutoff 3.0 + +fix 11 all ave/time 50 1 50 c_RDF_1_1[*] file tmp_1_1.rdf mode vector +fix 12 all ave/time 50 1 50 c_RDF_1_2[*] file tmp_1_2.rdf mode vector +fix 13 all ave/time 50 1 50 c_RDF_1_3[*] file tmp_1_3.rdf mode vector +fix 14 all ave/time 50 1 50 c_RDF_2_2[*] file tmp_2_2.rdf mode vector +fix 15 all ave/time 50 1 50 c_RDF_2_3[*] file tmp_2_3.rdf mode vector +fix 16 all ave/time 50 1 50 c_RDF_3_3[*] file tmp_3_3.rdf mode vector + +run 10000 +write_data data.after_production_run From d89db2ac2a433b675f676662009ef3fbe39c458e Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 27 Feb 2020 16:03:07 +0100 Subject: [PATCH 14/59] files generated by the in.slater example script --- .../USER/misc/slater/data.after_equilibration | 6020 +++++++++ .../misc/slater/data.after_production_run | 6020 +++++++++ examples/USER/misc/slater/log.lammps | 11225 ++++++++++++++++ examples/USER/misc/slater/tmp_1_1.rdf | 10254 ++++++++++++++ examples/USER/misc/slater/tmp_1_2.rdf | 10254 ++++++++++++++ examples/USER/misc/slater/tmp_1_3.rdf | 10254 ++++++++++++++ examples/USER/misc/slater/tmp_2_2.rdf | 10254 ++++++++++++++ examples/USER/misc/slater/tmp_2_3.rdf | 10254 ++++++++++++++ examples/USER/misc/slater/tmp_3_3.rdf | 10254 ++++++++++++++ 9 files changed, 84789 insertions(+) create mode 100644 examples/USER/misc/slater/data.after_equilibration create mode 100644 examples/USER/misc/slater/data.after_production_run create mode 100644 examples/USER/misc/slater/log.lammps create mode 100644 examples/USER/misc/slater/tmp_1_1.rdf create mode 100644 examples/USER/misc/slater/tmp_1_2.rdf create mode 100644 examples/USER/misc/slater/tmp_1_3.rdf create mode 100644 examples/USER/misc/slater/tmp_2_2.rdf create mode 100644 examples/USER/misc/slater/tmp_2_3.rdf create mode 100644 examples/USER/misc/slater/tmp_3_3.rdf diff --git 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-6.1189940242381957e-01 3.0222658037821315e-01 -1.3651451043129834e+00 +2787 8.9353095553324746e-01 5.2899727580781297e-01 -2.4076123441939631e-01 +2179 2.9915864619216703e-01 2.3850083378415288e-01 3.6035733946833820e-02 +2264 6.8649239582849061e-02 6.9900148341812796e-01 2.5922024072014875e+00 diff --git a/examples/USER/misc/slater/log.lammps b/examples/USER/misc/slater/log.lammps new file mode 100644 index 0000000000..b814fc4726 --- /dev/null +++ b/examples/USER/misc/slater/log.lammps @@ -0,0 +1,11225 @@ +LAMMPS (27 Nov 2018) +# INPUT FILE FOR DPD_Fluid + +boundary p p p + +units lj +atom_style charge + +region my_sim_box block 0.0 10.0 0.0 10.0 0.0 10.0 +create_box 3 my_sim_box +Created orthogonal box = (0 0 0) to (10 10 10) + 2 by 2 by 4 MPI processor grid + +create_atoms 1 random 2804 100 my_sim_box +Created 2804 atoms + Time spent = 0.000952728 secs +create_atoms 2 random 98 200 my_sim_box +Created 98 atoms + Time spent = 0.000162095 secs +create_atoms 3 random 98 300 my_sim_box +Created 98 atoms + Time spent = 9.44212e-05 secs + +set type 2 charge -1.0 + 98 settings made for charge +set type 3 charge 1.0 + 98 settings made for charge + +comm_modify mode single vel yes + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +pair_style hybrid/overlay dpd 1.0 1.0 245455 coul/slater/long 0.929 3.0 +pair_coeff * * dpd 25.0 4.5 +pair_coeff * * coul/slater/long + +kspace_style ewald 0.00001 +dielectric 1.0 + +neighbor 2.0 bin +neigh_modify every 1 delay 0 check no once no + +timestep 0.02 + +fix 2 all nve + +thermo 10 +thermo_style custom step spcpu temp press etotal pe ke ecoul elong evdwl +thermo_modify line one + +run 100000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 1.0262 + estimated absolute RMS force accuracy = 1.01103e-05 + estimated relative force accuracy = 1.01103e-05 + KSpace vectors: actual max1d max3d = 2787 11 6083 + kxmax kymax kzmax = 11 11 11 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair dpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair coul/slater/long, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 22.65 | 22.66 | 22.68 Mbytes +Step S/CPU Temp Press TotEng PotEng KinEng E_coul E_long E_vdwl + 0 0 0 23.709678 7.8987828 7.8987828 0 2.8532817e-05 -0.0091211487 7.9078754 + 10 17.569541 1.7790281 26.374992 7.5064872 4.8388345 2.6676527 9.9844199e-05 -0.0099367447 4.8486714 + 20 20.031454 1.5002692 25.759384 7.1718722 4.9222186 2.2496537 0.00036282778 -0.012042147 4.9338979 + 30 19.798839 1.3622045 24.737966 6.8990916 4.856466 2.0426256 0.00058998748 -0.0140032 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99720 20.039707 1.0242584 23.508216 6.0648399 4.5289644 1.5358755 0.0018069376 -0.0226592 4.5498167 + 99730 20.068107 1.0196275 23.725049 6.0314272 4.5024957 1.5289315 0.0021129134 -0.024067829 4.5244506 + 99740 20.233194 0.99860497 23.58801 6.0570692 4.5596611 1.4974082 0.0022205249 -0.024219076 4.5816596 + 99750 20.249771 1.0075597 23.683866 6.0409945 4.5301587 1.5108358 0.0022758247 -0.024414142 4.552297 + 99760 20.652657 0.99557737 23.648319 6.0087709 4.5159027 1.4928683 0.0021689865 -0.023689272 4.5374229 + 99770 20.160876 0.98846972 23.588866 6.0005469 4.5183365 1.4822103 0.0021146065 -0.023329635 4.5395515 + 99780 20.301274 0.98976736 23.274513 5.9901978 4.5060416 1.4841561 0.0020621856 -0.023212598 4.527192 + 99790 20.068179 0.99212451 23.725046 5.9848682 4.4971775 1.4876907 0.002041177 -0.02316187 4.5182982 + 99800 19.946383 0.97921617 23.616662 5.9826315 4.5142968 1.4683346 0.0020895912 -0.023504725 4.535712 + 99810 20.265232 0.97618416 23.671381 5.9848048 4.5210167 1.4637881 0.0019748606 -0.023190449 4.5422323 + 99820 20.236871 1.0110412 23.647985 6.019102 4.5030458 1.5160562 0.0018115845 -0.022360473 4.5235947 + 99830 19.948172 0.98744121 23.857315 6.0011876 4.5205195 1.4806681 0.0019161526 -0.022869647 4.541473 + 99840 19.556997 1.0150382 23.734105 6.0388892 4.5168394 1.5220498 0.0019671982 -0.023268952 4.5381412 + 99850 20.345155 1.019062 23.994818 6.0477917 4.5197082 1.5280835 0.0019513465 -0.023017842 4.5407747 + 99860 19.998709 1.007597 23.805751 6.0540125 4.5431208 1.5108916 0.0017083496 -0.02191024 4.5633227 + 99870 20.390976 1.0111698 23.625973 6.0746654 4.5584162 1.5162491 0.001513802 -0.020674917 4.5775774 + 99880 20.461892 1.0247388 24.081043 6.0649718 4.528376 1.5365958 0.0015224137 -0.020899781 4.5477533 + 99890 20.180536 1.0137903 24.071303 6.0532695 4.5330909 1.5201785 0.0015874552 -0.021783885 4.5532874 + 99900 20.06415 1.0191158 23.476603 6.0595115 4.5313474 1.5281641 0.0018114323 -0.022494768 4.5520308 + 99910 19.827289 1.046029 23.831498 6.087581 4.5190605 1.5685205 0.00195121 -0.02287849 4.5399877 + 99920 19.375593 1.0223434 23.774564 6.0774507 4.5444468 1.5330039 0.0020650467 -0.023477686 4.5658595 + 99930 19.806542 1.0203515 23.616566 6.0698598 4.5398427 1.530017 0.0020037891 -0.023109237 4.5609482 + 99940 20.267806 1.0117269 23.832519 6.0454697 4.5283852 1.5170845 0.0019834899 -0.023178378 4.5495801 + 99950 20.441342 1.0172583 24.023704 6.0456096 4.5202307 1.5253788 0.001970362 -0.023346696 4.5416071 + 99960 20.327734 1.010363 23.901296 6.0566059 4.5415665 1.5150394 0.0019546392 -0.023289021 4.5629009 + 99970 20.270376 1.0025888 23.694412 6.0377852 4.5344033 1.5033818 0.0020423349 -0.023671602 4.5560326 + 99980 20.235689 0.99306522 23.752102 6.0156487 4.5265474 1.4891013 0.0023670429 -0.025027042 4.5492074 + 99990 20.044095 0.98917308 23.751054 6.004714 4.521449 1.483265 0.0023071079 -0.024838978 4.5439808 + 100000 20.292775 1.0022223 23.657115 6.013796 4.5109637 1.5028324 0.0020964133 -0.023559824 4.5324271 +Loop time of 4950.2 on 16 procs for 100000 steps with 3000 atoms + +Performance: 34907.695 tau/day, 20.201 timesteps/s +99.6% CPU use with 16 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 772.18 | 774.6 | 779.49 | 7.2 | 15.65 +Kspace | 3156.2 | 3191 | 3220.8 | 33.5 | 64.46 +Neigh | 744.23 | 751.68 | 762.3 | 25.1 | 15.18 +Comm | 207.75 | 229.28 | 255.27 | 99.7 | 4.63 +Output | 0.33493 | 0.35069 | 0.49687 | 6.4 | 0.01 +Modify | 0.70441 | 0.7237 | 0.74761 | 1.3 | 0.01 +Other | | 2.585 | | | 0.05 + +Nlocal: 187.5 ave 193 max 184 min +Histogram: 3 2 2 3 0 2 0 2 1 1 +Nghost: 8250 ave 8298 max 8203 min +Histogram: 2 1 3 1 1 3 0 1 1 3 +Neighs: 147172 ave 152224 max 142960 min +Histogram: 2 3 1 1 2 0 3 2 1 1 + +Total # of neighbors = 2354760 +Ave neighs/atom = 784.92 +Neighbor list builds = 100000 +Dangerous builds not checked +write_data data.after_equilibration +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 1.0262 + estimated absolute RMS force accuracy = 1.01103e-05 + estimated relative force accuracy = 1.01103e-05 + KSpace vectors: actual max1d max3d = 2787 11 6083 + kxmax kymax kzmax = 11 11 11 + +compute RDF_1_1 all rdf 50 1 1 cutoff 3.0 +compute RDF_1_2 all rdf 50 1 2 cutoff 3.0 +compute RDF_1_3 all rdf 50 1 3 cutoff 3.0 +compute RDF_2_2 all rdf 50 2 2 cutoff 3.0 +compute RDF_2_3 all rdf 50 2 3 cutoff 3.0 +compute RDF_3_3 all rdf 50 3 3 cutoff 3.0 + +fix 11 all ave/time 50 1 50 c_RDF_1_1[*] file tmp_1_1.rdf mode vector +fix 12 all ave/time 50 1 50 c_RDF_1_2[*] file tmp_1_2.rdf mode vector +fix 13 all ave/time 50 1 50 c_RDF_1_3[*] file tmp_1_3.rdf mode vector +fix 14 all ave/time 50 1 50 c_RDF_2_2[*] file tmp_2_2.rdf mode vector +fix 15 all ave/time 50 1 50 c_RDF_2_3[*] file tmp_2_3.rdf mode vector +fix 16 all ave/time 50 1 50 c_RDF_3_3[*] file tmp_3_3.rdf mode vector + +run 10000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 1.0262 + estimated absolute RMS force accuracy = 1.01103e-05 + estimated relative force accuracy = 1.01103e-05 + KSpace vectors: actual max1d max3d = 2787 11 6083 + kxmax kymax kzmax = 11 11 11 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5 + ghost atom cutoff = 5 + binsize = 2.5, bins = 4 4 4 + 8 neighbor lists, perpetual/occasional/extra = 2 6 0 + (1) pair dpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair coul/slater/long, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) compute rdf, occasional + attributes: half, newton on, cut 5 + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (4) compute rdf, occasional + attributes: half, newton on, cut 5 + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (5) compute rdf, occasional + attributes: half, newton on, cut 5 + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (6) compute rdf, occasional + attributes: half, newton on, cut 5 + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (7) compute rdf, occasional + attributes: half, newton on, cut 5 + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (8) compute rdf, occasional + attributes: half, newton on, cut 5 + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 29.15 | 29.16 | 29.18 Mbytes +Step S/CPU Temp Press TotEng PotEng KinEng E_coul E_long E_vdwl + 100000 0 1.0022223 23.472371 6.013796 4.5109637 1.5028324 0.0020964133 -0.023559824 4.5324271 + 100010 19.569819 0.97216506 23.477876 5.9684308 4.5106693 1.4577615 0.0020390205 -0.023342887 4.5319732 + 100020 19.37828 0.98276722 23.62578 5.9958728 4.5222134 1.4736594 0.0019703097 -0.022948484 4.5431916 + 100030 19.709695 0.99959239 23.614486 6.0316046 4.5327158 1.4988888 0.001958929 -0.023013037 4.5537699 + 100040 19.370216 0.99531442 23.377328 6.0256373 4.5331633 1.492474 0.0020584622 -0.023273665 4.5543785 + 100050 17.257112 0.99659312 23.63454 6.0267988 4.5324074 1.4943914 0.0020354765 -0.023140725 4.5535126 + 100060 19.436797 1.0048298 23.741733 6.0130251 4.5062829 1.5067422 0.0017878032 -0.022015344 4.5265104 + 100070 19.128089 0.98783522 23.517865 6.0281249 4.546866 1.4812589 0.0016514375 -0.021484108 4.5666987 + 100080 19.030309 0.99275624 23.314959 6.029674 4.541036 1.488638 0.0015899964 -0.02107503 4.560521 + 100090 19.600643 1.0025629 23.726415 6.0322338 4.5288907 1.5033431 0.0016207513 -0.02099804 4.548268 + 100100 17.332229 1.0021937 23.631651 6.0218186 4.5190292 1.5027894 0.0015234373 -0.021081195 4.5385869 + 100110 19.338751 1.0100278 23.767255 6.0367576 4.5222209 1.5145366 0.0013581002 -0.020534498 4.5413973 + 100120 19.575033 1.0090148 23.585814 6.0598729 4.5468553 1.5130176 0.0013217132 -0.020188438 4.565722 + 100130 19.256373 0.99235505 23.513225 6.0502233 4.5621869 1.4880364 0.0015378942 -0.021043694 4.5816927 + 100140 19.724025 1.0106498 23.441536 6.0484393 4.5329699 1.5154693 0.0018816744 -0.022934352 4.5540226 + 100150 17.586667 1.0133217 23.660575 6.0554521 4.5359761 1.519476 0.0022138849 -0.024796585 4.5585588 + 100160 19.598999 1.0244952 23.817012 6.0829135 4.546683 1.5362305 0.0023551573 -0.025417268 4.5697451 + 100170 19.272888 1.0223978 23.772659 6.0782405 4.545155 1.5330855 0.002393806 -0.0256195 4.5683807 + 100180 19.563293 1.0347264 24.034404 6.0746941 4.5231219 1.5515722 0.0022419268 -0.024530184 4.5454101 + 100190 19.432643 1.0470759 24.003539 6.1089427 4.5388524 1.5700903 0.0020342798 -0.023460037 4.5602781 + 100200 17.274152 1.028155 23.740839 6.0664449 4.5247265 1.5417184 0.0021688375 -0.024631611 4.5471893 + 100210 19.757513 1.019781 24.086753 6.0632097 4.5340481 1.5291616 0.0021322562 -0.024418299 4.5563342 + 100220 19.592496 1.0054698 23.843857 6.0524226 4.5447206 1.507702 0.0021204011 -0.024120838 4.5667211 + 100230 19.582222 1.020147 23.87311 6.0844337 4.5547232 1.5297105 0.0021262991 -0.024221728 4.5768186 + 100240 19.333012 1.0040767 23.775207 6.024738 4.519125 1.5056129 0.0020069807 -0.023918564 4.5410366 + 100250 17.361174 0.97053471 23.619343 5.9892114 4.5338946 1.4553168 0.0019163935 -0.023374847 4.5553531 + 100260 19.603516 0.98916771 23.837027 5.9965671 4.5133101 1.483257 0.0019039052 -0.022848823 4.5342551 + 100270 19.046961 0.99018172 23.913302 6.0218451 4.5370676 1.4847775 0.001602253 -0.021167438 4.5566328 + 100280 19.699801 1.0343188 23.81986 6.0840388 4.5330777 1.5509611 0.0016332862 -0.021230123 4.5526746 + 100290 19.698627 1.0230591 23.732763 6.0737726 4.5396954 1.5340772 0.001693914 -0.021471698 4.5594732 + 100300 17.334993 1.0191783 23.71097 6.0569807 4.5287228 1.5282579 0.0016367914 -0.021346323 4.5484324 + 100310 19.644981 1.0097805 23.772322 6.0613659 4.5472001 1.5141658 0.0015753316 -0.02099383 4.5666186 + 100320 19.23431 0.99960913 23.779521 6.0499136 4.5509998 1.4989139 0.001391955 -0.019574187 4.569182 + 100330 19.066353 1.022172 23.862818 6.0581673 4.5254204 1.5327469 0.0013428616 -0.018842414 4.54292 + 100340 19.382821 1.017864 24.039807 6.0711517 4.5448646 1.5262871 0.0014022527 -0.018551652 4.562014 + 100350 17.385617 1.0284472 23.892924 6.075039 4.5328823 1.5421566 0.0014975833 -0.019086228 4.550471 + 100360 19.662996 1.0487965 23.508855 6.0721379 4.4994675 1.5726704 0.0016069241 -0.019868619 4.5177292 + 100370 19.662297 1.0323194 23.873416 6.0561063 4.5081434 1.5479629 0.0015289583 -0.020044417 4.5266589 + 100380 19.610971 1.0069326 23.943231 6.0434702 4.5335747 1.5098955 0.0014353814 -0.019425123 4.5515645 + 100390 19.617764 1.0053051 23.541406 6.0461238 4.5386687 1.507455 0.0014151562 -0.01909264 4.5563462 + 100400 17.300073 1.0119592 23.576899 6.0479695 4.5305368 1.5174328 0.0014592067 -0.019789847 4.5488674 + 100410 19.419914 1.0123352 23.621636 6.0321477 4.5141511 1.5179966 0.0014722683 -0.019516843 4.5321957 + 100420 19.808358 1.0136736 23.610419 6.0259711 4.5059676 1.5200035 0.0014153941 -0.019649587 4.5242018 + 100430 19.833026 1.0015804 23.660709 6.0427325 4.5408626 1.5018698 0.0011462677 -0.018638765 4.5583551 + 100440 19.639464 1.0049226 23.646186 6.0476186 4.5407372 1.5068814 0.00090400492 -0.017528423 4.5573616 + 100450 17.524164 1.0046358 23.868925 6.0573288 4.5508774 1.5064514 0.00068722227 -0.016410697 4.5666009 + 100460 19.400101 1.0014656 23.665716 6.0278746 4.5261769 1.5016977 0.00065024497 -0.016262381 4.541789 + 100470 19.117562 0.9955093 23.779793 6.0405433 4.5477771 1.4927662 0.00079965671 -0.016429225 4.5634067 + 100480 19.5978 1.0081594 23.681592 6.0591446 4.5474095 1.5117351 0.00099108366 -0.017241166 4.5636596 + 100490 19.373331 1.0244905 23.665058 6.0898425 4.553619 1.5362234 0.0011912743 -0.018407273 4.570835 + 100500 17.24742 1.0284464 24.079593 6.0818662 4.5397108 1.5421554 0.0013971141 -0.019477675 4.5577913 + 100510 19.161022 1.0277754 23.784387 6.0861223 4.5449731 1.5411492 0.001441475 -0.020089269 4.5636209 + 100520 19.363128 1.0266733 23.65046 6.1039686 4.5644719 1.5394967 0.0016100766 -0.02052705 4.5833889 + 100530 19.596017 1.0375812 23.773918 6.1017871 4.5459341 1.555853 0.0015009914 -0.020474986 4.5649081 + 100540 19.632659 1.0375929 24.174234 6.1224016 4.5665309 1.5558706 0.0015271555 -0.020757856 4.5857616 + 100550 17.376691 1.0141911 23.743063 6.070954 4.5501745 1.5207795 0.0013206738 -0.019781516 4.5686353 + 100560 19.279893 1.011258 23.487959 6.0600003 4.5436189 1.5163814 0.0011838754 -0.018882354 4.5613173 + 100570 19.300968 1.0270911 23.633388 6.0934317 4.5533085 1.5401232 0.0012855485 -0.019465861 4.5714888 + 100580 19.371345 1.0642705 23.662284 6.1024258 4.5065522 1.5958736 0.0014149025 -0.020098273 4.5252356 + 100590 19.608825 1.0486053 23.752655 6.0958873 4.5235038 1.5723836 0.0017023236 -0.021413594 4.543215 + 100600 17.186547 1.0313435 23.58002 6.0898055 4.5433059 1.5464996 0.0017727923 -0.021772832 4.5633059 + 100610 19.548235 1.0204049 23.701464 6.1031366 4.5730394 1.5300972 0.0018465665 -0.022292735 4.5934856 + 100620 19.328086 1.0255805 23.662931 6.0789168 4.5410588 1.537858 0.0017603025 -0.022041454 4.56134 + 100630 19.615557 1.0237862 23.943864 6.0905119 4.5553444 1.5351674 0.0018652565 -0.022393436 4.5758726 + 100640 19.525879 1.0178262 24.016318 6.0665571 4.5403267 1.5262304 0.0020913834 -0.02368099 4.5619163 + 100650 17.343354 1.0000745 23.603248 6.030207 4.5305953 1.4996117 0.0021324371 -0.023964723 4.5524276 + 100660 19.236045 1.0089331 23.719747 6.0534682 4.540573 1.5128952 0.0020979924 -0.023663575 4.5621386 + 100670 19.56755 1.0166709 23.495162 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4.5412743 1.5427696 0.0013387151 -0.020306388 4.560242 + 109380 19.495974 1.0448885 23.363523 6.0941381 4.5273277 1.5668104 0.0012906668 -0.020037907 4.546075 + 109390 19.680202 1.0173206 23.586101 6.0817117 4.5562394 1.5254723 0.0014257434 -0.020378487 4.5751922 + 109400 17.445333 1.0362417 23.75722 6.093819 4.5399746 1.5538444 0.0016812449 -0.021207188 4.5595006 + 109410 19.040206 1.0104955 23.577009 6.0480558 4.5328178 1.515238 0.0017356218 -0.021635171 4.5527174 + 109420 19.181956 1.0137976 23.962729 6.0512367 4.5310473 1.5201895 0.0018000798 -0.02211504 4.5513622 + 109430 19.587181 1.0017795 23.702462 6.0418045 4.5396361 1.5021683 0.0017454712 -0.021743865 4.5596345 + 109440 19.504302 0.99972003 23.952479 6.0594888 4.5604086 1.4990802 0.0015581611 -0.020905891 4.5797564 + 109450 17.290454 1.0028194 23.950908 6.0151053 4.5113776 1.5037277 0.001585161 -0.020879292 4.5306717 + 109460 19.271733 1.0073248 23.713776 6.0297217 4.5192381 1.5104835 0.0017282836 -0.021881135 4.539391 + 109470 19.396197 1.0016148 23.665637 6.0373902 4.5354688 1.5019215 0.0019531133 -0.023079673 4.5565953 + 109480 19.641451 1.0234069 23.775386 6.0407093 4.5061106 1.5345987 0.0017825512 -0.022769355 4.5270974 + 109490 19.737967 1.0123566 23.925904 6.0470347 4.5290061 1.5180287 0.00167673 -0.022241628 4.549571 + 109500 17.560178 0.998362 23.686736 6.0419699 4.5449261 1.4970438 0.0017176394 -0.022204443 4.5654129 + 109510 19.328696 0.98172678 23.718311 6.0184567 4.5463574 1.4720993 0.001751661 -0.022061119 4.5666669 + 109520 19.013913 0.99256722 23.708563 6.0286829 4.5403284 1.4883545 0.0017136645 -0.022045643 4.5606603 + 109530 19.400702 1.0052482 23.662992 6.0103495 4.5029798 1.5073697 0.0016765418 -0.021708201 4.5230115 + 109540 19.587599 0.9949178 23.658644 6.0178758 4.5259966 1.4918792 0.0014665803 -0.020458911 4.5449889 + 109550 17.458784 0.99545982 24.006434 5.9920451 4.4993531 1.492692 0.0013800897 -0.020561669 4.5185347 + 109560 19.521276 1.0045066 23.918562 6.0258228 4.5195652 1.5062576 0.0014499499 -0.02075921 4.5388745 + 109570 19.793408 1.0180256 23.687822 6.0474269 4.5208975 1.5265293 0.0014356918 -0.020431775 4.5398936 + 109580 19.719067 1.0089688 23.845968 6.043872 4.5309233 1.5129487 0.0014331319 -0.020837594 4.5503277 + 109590 19.561411 1.0194691 23.671897 6.0655175 4.5368236 1.5286939 0.0015637555 -0.0212939 4.5565538 + 109600 17.446102 1.0080593 23.877667 6.0562972 4.5447123 1.5115849 0.001676641 -0.02157176 4.5646075 + 109610 19.568013 1.0236868 23.708216 6.0707946 4.5357763 1.5350183 0.0016977584 -0.0218993 4.5559779 + 109620 19.656028 1.0084895 23.742655 6.0499711 4.537741 1.5122301 0.0017462981 -0.022365059 4.5583598 + 109630 19.621037 1.0143142 23.675243 6.0421556 4.5211914 1.5209642 0.0016644826 -0.021793118 4.5413201 + 109640 19.262851 1.0052254 23.920615 6.0383251 4.5309895 1.5073355 0.0015170732 -0.021101625 4.5505741 + 109650 17.158296 1.0155648 23.829396 6.0382813 4.5154419 1.5228394 0.0017331192 -0.021734944 4.5354438 + 109660 19.711846 1.0090223 24.05423 6.0488129 4.535784 1.5130289 0.0017222802 -0.021555798 4.5556175 + 109670 19.74784 0.99655896 23.804934 6.0335562 4.539216 1.4943402 0.0017190235 -0.021466221 4.5589632 + 109680 19.574183 0.99740736 23.599282 5.9984646 4.5028522 1.4956123 0.0018649308 -0.021771424 4.5227587 + 109690 19.638075 0.97775736 23.725215 5.9827661 4.516619 1.4661472 0.0018200342 -0.021622598 4.5364215 + 109700 17.332946 0.98981199 23.758932 6.0026189 4.5183958 1.4842231 0.0017795888 -0.021496986 4.5381132 + 109710 19.573693 0.98966616 23.61776 5.9897084 4.505704 1.4840044 0.0018874145 -0.022024084 4.5258407 + 109720 19.510379 0.98615591 23.741843 5.9979786 4.5192378 1.4787408 0.0016378566 -0.02128464 4.5388846 + 109730 19.127755 0.97606903 23.694643 5.9898015 4.526186 1.4636155 0.0013376929 -0.020068606 4.5449169 + 109740 19.503239 1.0046749 24.06383 6.0009579 4.4944479 1.50651 0.0011737535 -0.018833878 4.512108 + 109750 17.302852 0.98077948 23.889579 5.9832182 4.5125393 1.4706788 0.0010665859 -0.018210975 4.5296837 + 109760 19.302984 0.99034123 23.712324 6.001201 4.5161843 1.4850167 0.0012624438 -0.019440837 4.5343627 + 109770 19.450835 0.9980853 23.734459 5.9987679 4.502139 1.4966289 0.0014177345 -0.02005152 4.5207728 + 109780 19.521713 1.0029463 23.76402 6.0294826 4.5255647 1.503918 0.0014697234 -0.020014647 4.5441096 + 109790 19.397151 1.0156657 23.86267 6.0438487 4.5208579 1.5229908 0.0015103783 -0.020328479 4.539676 + 109800 17.499645 1.0157693 23.770817 6.0519334 4.5287874 1.523146 0.0015037254 -0.020191705 4.5474754 + 109810 19.756196 1.0250417 23.72677 6.0793014 4.5422514 1.53705 0.001468554 -0.01978624 4.5605691 + 109820 19.654902 1.0390618 23.965474 6.0785627 4.5204896 1.5580731 0.0013013566 -0.019608795 4.538797 + 109830 19.649625 1.0206497 23.652616 6.0677503 4.5372861 1.5304642 0.00128314 -0.019596268 4.5555992 + 109840 19.714351 1.0142587 23.734763 6.0498431 4.5289622 1.5208809 0.0014873563 -0.021111183 4.548586 + 109850 17.274679 1.00297 23.556066 6.0432362 4.5392827 1.5039535 0.0016429132 -0.02185095 4.5594908 + 109860 19.661368 1.0097925 23.720189 6.0353582 4.5211744 1.5141838 0.001579574 -0.020965092 4.5405599 + 109870 19.602927 1.0148735 23.327771 6.031846 4.5100433 1.5218027 0.001410087 -0.020138408 4.5287716 + 109880 19.503178 1.0165581 23.718826 6.0387698 4.5144409 1.5243289 0.0015696451 -0.020702431 4.5335737 + 109890 19.792094 1.0039223 23.542534 6.0218956 4.5165141 1.5053815 0.001756241 -0.021501782 4.5362596 + 109900 17.204613 0.97978181 23.734286 6.0081716 4.5389888 1.4691828 0.0018183453 -0.021933883 4.5591043 + 109910 19.112287 1.0153103 23.651999 6.0538622 4.5314045 1.5224578 0.0018962317 -0.022797162 4.5523054 + 109920 19.395097 1.0340971 23.776639 6.0779379 4.5273092 1.5506287 0.0018793498 -0.022933501 4.5483634 + 109930 19.488394 1.0277157 23.948518 6.0611576 4.520098 1.5410596 0.0018678198 -0.023037619 4.5412678 + 109940 19.578822 1.020977 23.723486 6.0685162 4.5375611 1.530955 0.0017648225 -0.022320436 4.5581168 + 109950 17.452493 1.0160453 23.790701 6.0685 4.5449401 1.5235599 0.001449306 -0.020621341 4.5641121 + 109960 19.674913 1.0075557 23.731245 6.0579629 4.5471331 1.5108297 0.0014293254 -0.020743636 4.5664475 + 109970 19.715002 1.0224029 23.892133 6.0637008 4.5306076 1.5330932 0.0014657369 -0.02115211 4.550294 + 109980 19.02083 1.0144547 23.631891 6.0520466 4.5308718 1.5211748 0.0014891567 -0.021133485 4.5505161 + 109990 19.186055 1.0102697 23.942081 6.0545916 4.5396922 1.5148995 0.0016368168 -0.0217256 4.5597809 + 110000 17.635277 0.99508236 23.495257 6.0282044 4.5360784 1.492126 0.0016780979 -0.021861709 4.556262 +Loop time of 525.071 on 16 procs for 10000 steps with 3000 atoms + +Performance: 32909.810 tau/day, 19.045 timesteps/s +99.6% CPU use with 16 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 77.195 | 77.454 | 77.948 | 2.2 | 14.75 +Kspace | 316.71 | 319.8 | 322.73 | 9.7 | 60.91 +Neigh | 91.009 | 91.602 | 93.194 | 5.6 | 17.45 +Comm | 21.181 | 23.262 | 25.834 | 30.5 | 4.43 +Output | 0.046175 | 0.04717 | 0.054478 | 0.9 | 0.01 +Modify | 12.64 | 12.643 | 12.651 | 0.1 | 2.41 +Other | | 0.2675 | | | 0.05 + +Nlocal: 187.5 ave 193 max 176 min +Histogram: 1 0 1 0 0 3 3 1 4 3 +Nghost: 8250 ave 8306 max 8195 min +Histogram: 3 1 0 1 2 3 2 1 1 2 +Neighs: 147148 ave 152801 max 137611 min +Histogram: 1 0 1 0 1 3 2 6 1 1 + +Total # of neighbors = 2354367 +Ave neighs/atom = 784.789 +Neighbor list builds = 10000 +Dangerous builds not checked +write_data data.after_production_run +Ewald initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 1.0262 + estimated absolute RMS force accuracy = 1.01103e-05 + estimated relative force accuracy = 1.01103e-05 + KSpace vectors: actual max1d max3d = 2787 11 6083 + kxmax kymax kzmax = 11 11 11 + +Total wall time: 1:31:15 diff --git a/examples/USER/misc/slater/tmp_1_1.rdf b/examples/USER/misc/slater/tmp_1_1.rdf new file mode 100644 index 0000000000..d04eca1fcf --- /dev/null +++ b/examples/USER/misc/slater/tmp_1_1.rdf @@ -0,0 +1,10254 @@ +# Time-averaged data for fix 11 +# TimeStep Number-of-rows +# Row c_RDF_1_1[1] c_RDF_1_1[2] c_RDF_1_1[3] +100000 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0.030405 0.00285307 +5 0.27 0.0829907 0.0156919 +6 0.33 0.163803 0.053495 +7 0.39 0.305606 0.151926 +8 0.45 0.477619 0.356633 +9 0.51 0.574157 0.672611 +10 0.57 0.816755 1.23395 +11 0.63 0.883674 1.97575 +12 0.69 0.988258 2.97076 +13 0.75 1.11539 4.29743 +14 0.81 1.14349 5.88374 +15 0.87 1.17401 7.76248 +16 0.93 1.10587 9.78459 +17 0.99 1.07232 12.0064 +18 1.05 0.986657 14.306 +19 1.11 0.983677 16.868 +20 1.17 0.946279 19.6063 +21 1.23 0.944773 22.6277 +22 1.29 0.952425 25.9779 +23 1.35 0.994267 29.8081 +24 1.41 1.00668 34.0385 +25 1.47 0.995995 38.5877 +26 1.53 0.998849 43.53 +27 1.59 1.01633 48.9608 +28 1.65 1.01913 54.8252 +29 1.71 1.02112 61.1362 +30 1.77 1.0107 67.8288 +31 1.83 0.980583 74.7696 +32 1.89 0.998013 82.3046 +33 1.95 0.995854 90.3081 +34 2.01 1.00052 98.8516 +35 2.07 0.997081 107.882 +36 2.13 0.998829 117.459 +37 2.19 0.996359 127.559 +38 2.25 0.994861 138.204 +39 2.31 1.00147 149.499 +40 2.37 1.00842 161.47 +41 2.43 1.01137 174.092 +42 2.49 1.0072 187.29 +43 2.55 0.990044 200.897 +44 2.61 1.00316 215.34 +45 2.67 0.99622 230.35 +46 2.73 0.99258 245.984 +47 2.79 0.999514 262.428 +48 2.85 0.995767 279.522 +49 2.91 0.994066 297.313 +50 2.97 0.998039 315.919 +100050 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0.06081 0.00570613 +5 0.27 0.101433 0.021398 +6 0.33 0.210162 0.0699001 +7 0.39 0.290104 0.163338 +8 0.45 0.407724 0.338088 +9 0.51 0.575453 0.654779 +10 0.57 0.807415 1.2097 +11 0.63 0.924459 1.98573 +12 0.69 1.05414 3.04708 +13 0.75 1.06921 4.31883 +14 0.81 1.13681 5.89586 +15 0.87 1.13434 7.71113 +16 0.93 1.12342 9.76534 +17 0.99 1.06956 11.9815 +18 1.05 1.0194 14.3573 +19 1.11 0.977378 16.903 +20 1.17 0.94825 19.6469 +21 1.23 0.96953 22.7475 +22 1.29 0.957291 26.1148 +23 1.35 0.957977 29.8053 +24 1.41 0.97562 33.9051 +25 1.47 1.00786 38.5086 +26 1.53 1.0098 43.505 +27 1.59 1.01259 48.9158 +28 1.65 1.0319 54.8538 +29 1.71 1.02135 61.1662 +30 1.77 0.996156 67.7625 +31 1.83 1.00376 74.8673 +32 1.89 0.993195 82.3659 +33 1.95 1.00748 90.4629 +34 2.01 0.990919 98.9244 +35 2.07 0.990229 107.892 +36 2.13 0.984473 117.332 +37 2.19 1.00522 127.522 +38 2.25 0.99806 138.201 +39 2.31 0.992615 149.396 +40 2.37 1.01173 161.407 +41 2.43 1.01377 174.058 +42 2.49 1.00622 187.244 +43 2.55 0.995753 200.929 +44 2.61 0.991471 215.203 +45 2.67 0.998492 230.248 +46 2.73 1.00743 246.116 +47 2.79 1.00142 262.591 +48 2.85 0.995226 279.676 +49 2.91 0.993069 297.449 +50 2.97 1.00401 316.167 +100100 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0.0444073 0.0021398 +4 0.21 0.0456075 0.0064194 +5 0.27 0.106044 0.0228245 +6 0.33 0.176165 0.0634807 +7 0.39 0.272388 0.151213 +8 0.45 0.46597 0.350927 +9 0.51 0.624703 0.694722 +10 0.57 0.717126 1.18759 +11 0.63 0.898968 1.94223 +12 0.69 0.984716 2.93367 +13 0.75 1.14357 4.29387 +14 0.81 1.14195 5.87803 +15 0.87 1.17268 7.75464 +16 0.93 1.13981 9.8388 +17 0.99 1.04133 11.9964 +18 1.05 1.00073 14.3288 +19 1.11 0.96971 16.8545 +20 1.17 0.937651 19.5678 +21 1.23 0.939866 22.5735 +22 1.29 0.975338 26.0043 +23 1.35 0.970382 29.7425 +24 1.41 0.997516 33.9344 +25 1.47 1.02145 38.5999 +26 1.53 1.01326 43.6134 +27 1.59 1.01273 49.025 +28 1.65 1.01281 54.8531 +29 1.71 1.02458 61.1854 +30 1.77 1.0038 67.8324 +31 1.83 0.984311 74.7996 +32 1.89 0.993761 82.3024 +33 1.95 0.985027 90.219 +34 2.01 0.999689 98.7553 +35 2.07 1.00559 107.862 +36 2.13 1.00597 117.509 +37 2.19 0.999806 127.643 +38 2.25 1.00693 138.417 +39 2.31 1.00052 149.701 +40 2.37 0.99082 161.464 +41 2.43 1.00782 174.041 +42 2.49 1.00687 187.235 +43 2.55 0.998608 200.959 +44 2.61 0.98939 215.204 +45 2.67 1.00138 230.292 +46 2.73 0.994799 245.961 +47 2.79 0.999731 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9.75392 +17 0.99 1.08918 12.0107 +18 1.05 1.00165 14.3452 +19 1.11 0.971901 16.8766 +20 1.17 0.93075 19.5699 +21 1.23 0.944996 22.592 +22 1.29 0.963983 25.9829 +23 1.35 0.991119 29.801 +24 1.41 0.993951 33.9779 +25 1.47 1.00818 38.5827 +26 1.53 0.995101 43.5064 +27 1.59 1.01486 48.9294 +28 1.65 1.03115 54.8631 +29 1.71 1.01004 61.1056 +30 1.77 1.01199 67.8067 +31 1.83 1.01021 74.9572 +32 1.89 0.991966 82.4465 +33 1.95 0.994434 90.4387 +34 2.01 0.99994 98.9772 +35 2.07 0.991647 107.958 +36 2.13 0.994961 117.499 +37 2.19 0.990518 127.539 +38 2.25 1.00039 138.243 +39 2.31 0.994575 149.46 +40 2.37 1.01113 161.464 +41 2.43 1.01828 174.172 +42 2.49 0.998269 187.253 +43 2.55 1.01195 201.16 +44 2.61 0.989935 215.413 +45 2.67 1.00375 230.536 +46 2.73 0.997018 246.241 +47 2.79 0.993097 262.579 +48 2.85 0.99855 279.721 +49 2.91 0.995182 297.532 +50 2.97 0.997044 316.12 diff --git a/examples/USER/misc/slater/tmp_1_2.rdf b/examples/USER/misc/slater/tmp_1_2.rdf new file mode 100644 index 0000000000..972678cd47 --- /dev/null +++ b/examples/USER/misc/slater/tmp_1_2.rdf @@ -0,0 +1,10254 @@ +# Time-averaged data for fix 12 +# TimeStep Number-of-rows +# Row c_RDF_1_2[1] c_RDF_1_2[2] c_RDF_1_2[3] +100000 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0.108706 0.000356633 +5 0.27 0.131872 0.0010699 +6 0.33 0.176796 0.00249643 +7 0.39 0.285031 0.00570613 +8 0.45 0.380791 0.0114123 +9 0.51 0.426306 0.0196148 +10 0.57 0.875662 0.0406562 +11 0.63 0.838445 0.0652639 +12 0.69 0.9726 0.0995007 +13 0.75 1.14917 0.14729 +14 0.81 1.15443 0.203281 +15 0.87 1.04537 0.261769 +16 0.93 1.24401 0.341298 +17 0.99 1.00922 0.414408 +18 1.05 0.949725 0.491797 +19 1.11 1.00651 0.583452 +20 1.17 0.920044 0.676534 +21 1.23 0.982402 0.786377 +22 1.29 0.985953 0.907632 +23 1.35 0.974414 1.03887 +24 1.41 1.00977 1.18723 +25 1.47 0.969236 1.34201 +26 1.53 1.06583 1.52639 +27 1.59 0.956372 1.70506 +28 1.65 1.01572 1.90942 +29 1.71 1.04307 2.13481 +30 1.77 0.979724 2.36163 +31 1.83 0.974183 2.60271 +32 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0.0659362 0.000713267 +6 0.33 0.132597 0.00178317 +7 0.39 0.285031 0.00499287 +8 0.45 0.547387 0.0131954 +9 0.51 0.500446 0.0228245 +10 0.57 0.771769 0.0413695 +11 0.63 0.984262 0.0702568 +12 0.69 1.10431 0.10913 +13 0.75 0.84044 0.14408 +14 0.81 1.25737 0.205064 +15 0.87 1.24296 0.274608 +16 0.93 1.08781 0.344151 +17 0.99 1.04368 0.419757 +18 1.05 0.897205 0.492867 +19 1.11 0.959509 0.580243 +20 1.17 0.97292 0.678673 +21 1.23 1.11637 0.803495 +22 1.29 0.930855 0.917974 +23 1.35 0.990301 1.05136 +24 1.41 0.949091 1.1908 +25 1.47 1.0072 1.35164 +26 1.53 1.01429 1.5271 +27 1.59 0.992641 1.71255 +28 1.65 1.03167 1.92011 +29 1.71 1.07938 2.15335 +30 1.77 0.959698 2.37553 +31 1.83 1.02462 2.6291 +32 1.89 0.982221 2.88837 +33 1.95 1.03821 3.1801 +34 2.01 0.953264 3.46469 +35 2.07 1.08352 3.80777 +36 2.13 0.927606 4.11876 +37 2.19 1.02238 4.4811 +38 2.25 0.930452 4.82917 +39 2.31 0.98495 5.21755 +40 2.37 0.981253 5.62482 +41 2.43 1.03148 6.07489 +42 2.49 0.993266 6.52996 +43 2.55 0.996063 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3.16583 +34 2.01 1.03569 3.47504 +35 2.07 1.01031 3.79494 +36 2.13 1.00632 4.13231 +37 2.19 0.947917 4.46826 +38 2.25 1.00386 4.84379 +39 2.31 0.991281 5.23466 +40 2.37 0.99586 5.648 +41 2.43 1.01104 6.08916 +42 2.49 0.995602 6.54529 +43 2.55 0.987157 7.01961 +44 2.61 0.985512 7.51569 +45 2.67 0.978277 8.03103 +46 2.73 1.02771 8.597 +47 2.79 0.989561 9.16619 +48 2.85 0.959031 9.7418 +49 2.91 1.00424 10.3702 +50 2.97 0.999645 11.0218 +110000 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0 0 +5 0.27 0.0659362 0.000356633 +6 0.33 0.132597 0.00142653 +7 0.39 0.221691 0.00392297 +8 0.45 0.356992 0.00927247 +9 0.51 0.648727 0.0217546 +10 0.57 0.697561 0.0385164 +11 0.63 0.97211 0.0670471 +12 0.69 0.952338 0.100571 +13 0.75 1.05484 0.144437 +14 0.81 1.19854 0.202568 +15 0.87 1.1346 0.266049 +16 0.93 1.24959 0.345934 +17 0.99 1.18152 0.431526 +18 1.05 0.967231 0.510342 +19 1.11 0.881182 0.590585 +20 1.17 1.02932 0.694722 +21 1.23 0.963264 0.802425 +22 1.29 0.939555 0.917974 +23 1.35 0.955879 1.04672 +24 1.41 0.961228 1.18795 +25 1.47 0.969236 1.34272 +26 1.53 1.01223 1.51783 +27 1.59 0.990732 1.70292 +28 1.65 0.958995 1.89586 +29 1.71 0.99026 2.10984 +30 1.77 1.05213 2.35342 +31 1.83 1.04336 2.61163 +32 1.89 0.94304 2.86056 +33 1.95 0.94048 3.12482 +34 2.01 1.02733 3.43153 +35 2.07 1.00693 3.75036 +36 2.13 0.969093 4.07525 +37 2.19 1.01031 4.43331 +38 2.25 1.0153 4.81312 +39 2.31 0.993995 5.20506 +40 2.37 0.993282 5.61733 +41 2.43 0.986524 6.04779 +42 2.49 0.982369 6.49786 +43 2.55 1.02278 6.9893 +44 2.61 0.960006 7.47254 +45 2.67 0.995879 7.99715 +46 2.73 0.99468 8.54494 +47 2.79 0.994521 9.11698 +48 2.85 1.04935 9.74679 +49 2.91 0.988856 10.3655 +50 2.97 1.0467 11.0478 diff --git a/examples/USER/misc/slater/tmp_1_3.rdf b/examples/USER/misc/slater/tmp_1_3.rdf new file mode 100644 index 0000000000..e5788d78b0 --- /dev/null +++ b/examples/USER/misc/slater/tmp_1_3.rdf @@ -0,0 +1,10254 @@ +# Time-averaged data for fix 13 +# TimeStep Number-of-rows +# Row c_RDF_1_3[1] c_RDF_1_3[2] c_RDF_1_3[3] +100000 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0 0 +5 0.27 0.197809 0.0010699 +6 0.33 0.220995 0.00285307 +7 0.39 0.316701 0.0064194 +8 0.45 0.42839 0.0128388 +9 0.51 0.574587 0.0238944 +10 0.57 0.845978 0.0442225 +11 0.63 0.923505 0.0713267 +12 0.69 0.9726 0.105563 +13 0.75 1.01196 0.147646 +14 0.81 1.05884 0.199001 +15 0.87 1.17922 0.264979 +16 0.93 1.17707 0.340228 +17 0.99 1.1126 0.420827 +18 1.05 0.945348 0.49786 +19 1.11 0.994757 0.588445 +20 1.17 0.955294 0.685093 +21 1.23 0.963264 0.792796 +22 1.29 1.00045 0.915835 +23 1.35 0.987654 1.04886 +24 1.41 1.01463 1.19793 +25 1.47 1.0005 1.3577 +26 1.53 0.979242 1.5271 +27 1.59 0.965916 1.70756 +28 1.65 1.01749 1.91227 +29 1.71 1.05958 2.14123 +30 1.77 1.0398 2.38195 +31 1.83 0.987153 2.62625 +32 1.89 0.940338 2.87447 +33 1.95 1.00267 3.15621 +34 2.01 0.983128 3.44971 +35 2.07 0.994545 3.76462 +36 2.13 1.01696 4.10556 +37 2.19 0.985149 4.45471 +38 2.25 1.00862 4.83203 +39 2.31 1.04555 5.24429 +40 2.37 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2.01 1.01897 3.4433 +35 2.07 0.94386 3.74215 +36 2.13 1.02015 4.08417 +37 2.19 1.00729 4.44116 +38 2.25 1.02578 4.82489 +39 2.31 0.975906 5.2097 +40 2.37 1.00961 5.62874 +41 2.43 1.01922 6.07347 +42 2.49 1.01506 6.53852 +43 2.55 0.989383 7.01391 +44 2.61 0.975593 7.50499 +45 2.67 0.955936 8.00856 +46 2.73 0.988204 8.55278 +47 2.79 1.00692 9.13195 +48 2.85 0.988741 9.72539 +49 2.91 1.00253 10.3527 +50 2.97 1.02919 11.0235 diff --git a/examples/USER/misc/slater/tmp_2_2.rdf b/examples/USER/misc/slater/tmp_2_2.rdf new file mode 100644 index 0000000000..fe93e70d05 --- /dev/null +++ b/examples/USER/misc/slater/tmp_2_2.rdf @@ -0,0 +1,10254 @@ +# Time-averaged data for fix 14 +# TimeStep Number-of-rows +# Row c_RDF_2_2[1] c_RDF_2_2[2] c_RDF_2_2[3] +100000 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0 0 +5 0.27 0 0 +6 0.33 2.55534 0.0204082 +7 0.39 0 0.0204082 +8 0.45 0 0.0204082 +9 0.51 0 0.0204082 +10 0.57 0.858066 0.0408163 +11 0.63 2.10758 0.102041 +12 0.69 0 0.102041 +13 0.75 0.495812 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9.89796 +50 2.97 1.01226 10.551 diff --git a/examples/USER/misc/slater/tmp_2_3.rdf b/examples/USER/misc/slater/tmp_2_3.rdf new file mode 100644 index 0000000000..07a003415c --- /dev/null +++ b/examples/USER/misc/slater/tmp_2_3.rdf @@ -0,0 +1,10254 @@ +# Time-averaged data for fix 15 +# TimeStep Number-of-rows +# Row c_RDF_2_3[1] c_RDF_2_3[2] c_RDF_2_3[3] +100000 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0 0 +5 0.27 0 0 +6 0.33 0 0 +7 0.39 0 0 +8 0.45 0.680956 0.0102041 +9 0.51 0.530329 0.0204082 +10 0.57 1.69862 0.0612245 +11 0.63 1.04303 0.0918367 +12 0.69 2.02914 0.163265 +13 0.75 1.22688 0.214286 +14 0.81 1.89348 0.306122 +15 0.87 2.18855 0.428571 +16 0.93 1.59614 0.530612 +17 0.99 1.40859 0.632653 +18 1.05 0.876573 0.704082 +19 1.11 0.896448 0.785714 +20 1.17 1.21032 0.908163 +21 1.23 0.821359 1 +22 1.29 1.24457 1.15306 +23 1.35 0.909136 1.27551 +24 1.41 1.04178 1.42857 +25 1.47 1.15018 1.61224 +26 1.53 1.29769 1.83673 +27 1.59 1.03775 2.03061 +28 1.65 0.912943 2.21429 +29 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0.0102041 +9 0.51 1.06066 0.0306122 +10 0.57 0 0.0306122 +11 0.63 0.695356 0.0510204 +12 0.69 1.15951 0.0918367 +13 0.75 0.736129 0.122449 +14 0.81 0.420773 0.142857 +15 0.87 0.911898 0.193878 +16 0.93 1.1173 0.265306 +17 0.99 1.54944 0.377551 +18 1.05 0.250449 0.397959 +19 1.11 1.0085 0.489796 +20 1.17 1.31118 0.622449 +21 1.23 0.547573 0.683673 +22 1.29 1.32754 0.846939 +23 1.35 1.13642 1 +24 1.41 1.66684 1.2449 +25 1.47 1.34187 1.45918 +26 1.53 1.2387 1.67347 +27 1.59 1.20161 1.89796 +28 1.65 1.57229 2.21429 +29 1.71 0.755562 2.37755 +30 1.77 1.14597 2.64286 +31 1.83 1.07206 2.90816 +32 1.89 0.850451 3.13265 +33 1.95 0.980499 3.40816 +34 2.01 1.19627 3.76531 +35 2.07 1.38575 4.20408 +36 2.13 0.730483 4.44898 +37 2.19 1.4396 4.95918 +38 2.25 0.872863 5.28571 +39 2.31 1.06102 5.70408 +40 2.37 1.35216 6.26531 +41 2.43 0.935432 6.67347 +42 2.49 0.935441 7.10204 +43 2.55 0.870703 7.52041 +44 2.61 1.13521 8.09184 +45 2.67 0.871683 8.55102 +46 2.73 1.11172 9.16327 +47 2.79 0.869276 9.66327 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6.13265 +41 2.43 1.02897 6.58163 +42 2.49 0.846351 6.96939 +43 2.55 1.0406 7.46939 +44 2.61 1.07439 8.0102 +45 2.67 1.23973 8.66327 +46 2.73 0.926433 9.17347 +47 2.79 1.20634 9.86735 +48 2.85 1.03708 10.4898 +49 2.91 0.978445 11.102 +50 2.97 1.01759 11.7653 +109950 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0 0 +5 0.27 0 0 +6 0.33 1.26463 0.0102041 +7 0.39 0 0.0102041 +8 0.45 0.680956 0.0204082 +9 0.51 0.530329 0.0306122 +10 0.57 0 0.0306122 +11 0.63 2.08607 0.0918367 +12 0.69 0.289878 0.102041 +13 0.75 0.736129 0.132653 +14 0.81 0.63116 0.163265 +15 0.87 1.64142 0.255102 +16 0.93 1.59614 0.357143 +17 0.99 1.83116 0.489796 +18 1.05 0.876573 0.561224 +19 1.11 1.23262 0.673469 +20 1.17 1.0086 0.77551 +21 1.23 1.18641 0.908163 +22 1.29 1.32754 1.07143 +23 1.35 1.43947 1.26531 +24 1.41 0.625065 1.35714 +25 1.47 1.08628 1.53061 +26 1.53 1.17972 1.73469 +27 1.59 0.710042 1.86735 +28 1.65 0.963662 2.06122 +29 1.71 0.991675 2.27551 +30 1.77 0.837437 2.46939 +31 1.83 1.07206 2.73469 +32 1.89 1.27568 3.07143 +33 1.95 0.907869 3.32653 +34 2.01 1.16209 3.67347 +35 2.07 0.805667 3.92857 +36 2.13 1.27835 4.35714 +37 2.19 1.52597 4.89796 +38 2.25 1.28202 5.37755 +39 2.31 1.00926 5.77551 +40 2.37 0.885053 6.14286 +41 2.43 1.3096 6.71429 +42 2.49 1.35862 7.33673 +43 2.55 1.01936 7.82653 +44 2.61 0.810861 8.23469 +45 2.67 1.04602 8.78571 +46 2.73 1.09319 9.38776 +47 2.79 0.887016 9.89796 +48 2.85 1.03708 10.5204 +49 2.91 0.880601 11.0714 +50 2.97 0.861037 11.6327 +110000 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0 0 +5 0.27 0 0 +6 0.33 0 0 +7 0.39 0 0 +8 0.45 1.36191 0.0204082 +9 0.51 0.530329 0.0306122 +10 0.57 1.69862 0.0714286 +11 0.63 0.695356 0.0918367 +12 0.69 1.15951 0.132653 +13 0.75 0.736129 0.163265 +14 0.81 1.89348 0.255102 +15 0.87 1.09428 0.316327 +16 0.93 1.1173 0.387755 +17 0.99 1.6903 0.510204 +18 1.05 1.37747 0.622449 +19 1.11 0.896448 0.704082 +20 1.17 1.10946 0.816327 +21 1.23 1.18641 0.94898 +22 1.29 0.746744 1.04082 +23 1.35 1.28794 1.21429 +24 1.41 1.18068 1.38776 +25 1.47 1.72526 1.66327 +26 1.53 0.825803 1.80612 +27 1.59 1.14699 2.02041 +28 1.65 1.36941 2.29592 +29 1.71 1.22779 2.56122 +30 1.77 0.925588 2.77551 +31 1.83 1.15453 3.06122 +32 1.89 0.966422 3.31633 +33 1.95 1.01681 3.60204 +34 2.01 1.16209 3.94898 +35 2.07 1.03125 4.27551 +36 2.13 0.882667 4.57143 +37 2.19 0.777383 4.84694 +38 2.25 1.20019 5.29592 +39 2.31 0.983381 5.68367 +40 2.37 1.00798 6.10204 +41 2.43 1.19268 6.62245 +42 2.49 1.02453 7.09184 +43 2.55 1.14678 7.64286 +44 2.61 1.13521 8.21429 +45 2.67 1.06539 8.77551 +46 2.73 1.05613 9.35714 +47 2.79 0.887016 9.86735 +48 2.85 0.986073 10.4592 +49 2.91 1.0926 11.1429 +50 2.97 1.20545 11.9286 diff --git a/examples/USER/misc/slater/tmp_3_3.rdf b/examples/USER/misc/slater/tmp_3_3.rdf new file mode 100644 index 0000000000..e17bb1e594 --- /dev/null +++ b/examples/USER/misc/slater/tmp_3_3.rdf @@ -0,0 +1,10254 @@ +# Time-averaged data for fix 16 +# TimeStep Number-of-rows +# Row c_RDF_3_3[1] c_RDF_3_3[2] c_RDF_3_3[3] +100000 50 +1 0.03 0 0 +2 0.09 0 0 +3 0.15 0 0 +4 0.21 0 0 +5 0.27 0 0 +6 0.33 0 0 +7 0.39 0 0 +8 0.45 0 0 +9 0.51 0 0 +10 0.57 0 0 +11 0.63 0 0 +12 0.69 1.17146 0.0408163 +13 0.75 0.991624 0.0816327 +14 0.81 0 0.0816327 +15 0.87 0.737039 0.122449 +16 0.93 0.645037 0.163265 +17 0.99 0.569243 0.204082 +18 1.05 1.01213 0.285714 +19 1.11 0.452845 0.326531 +20 1.17 0.6114 0.387755 +21 1.23 0.922029 0.489796 +22 1.29 1.84419 0.714286 +23 1.35 0.765424 0.816327 +24 1.41 0.421006 0.877551 +25 1.47 0.25823 0.918367 +26 1.53 0.715128 1.04082 +27 1.59 1.214 1.26531 +28 1.65 0.922354 1.44898 +29 1.71 1.14503 1.69388 +30 1.77 0.71248 1.85714 +31 1.83 0.583214 2 +32 1.89 1.24977 2.32653 +33 1.95 0.880539 2.57143 +34 2.01 1.24314 2.93878 +35 2.07 0.846532 3.20408 +36 2.13 0.922517 3.5102 +37 2.19 0.639953 3.73469 +38 2.25 1.26768 4.20408 +39 2.31 0.732067 4.4898 +40 2.37 0.695471 4.77551 +41 2.43 0.661553 5.06122 +42 2.49 1.30512 5.65306 +43 2.55 0.72949 6 +44 2.61 0.860182 6.42857 +45 2.67 1.40907 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0 0 +5 0.27 0 0 +6 0.33 0 0 +7 0.39 0 0 +8 0.45 0 0 +9 0.51 2.14319 0.0408163 +10 0.57 0.858066 0.0612245 +11 0.63 0 0.0612245 +12 0.69 1.17146 0.102041 +13 0.75 0.495812 0.122449 +14 0.81 1.27533 0.183673 +15 0.87 1.10556 0.244898 +16 0.93 0.645037 0.285714 +17 0.99 1.42311 0.387755 +18 1.05 0.759094 0.44898 +19 1.11 0.90569 0.530612 +20 1.17 0.4076 0.571429 +21 1.23 0.368812 0.612245 +22 1.29 0.670615 0.693878 +23 1.35 1.07159 0.836735 +24 1.41 0.561342 0.918367 +25 1.47 1.67849 1.18367 +26 1.53 0.834316 1.32653 +27 1.59 0.772544 1.46939 +28 1.65 1.43477 1.7551 +29 1.71 0.667932 1.89796 +30 1.77 0.80154 2.08163 +31 1.83 1.41638 2.42857 +32 1.89 0.937329 2.67347 +33 1.95 1.0273 2.95918 +34 2.01 1.03595 3.26531 +35 2.07 1.17212 3.63265 +36 2.13 0.676513 3.85714 +37 2.19 1.10537 4.2449 +38 2.25 0.992094 4.61224 +39 2.31 1.0981 5.04082 +40 2.37 0.645795 5.30612 +41 2.43 1.18134 5.81633 +42 2.49 1.1701 6.34694 +43 2.55 1.02987 6.83673 +44 2.61 1.18787 7.42857 +45 2.67 1.17423 8.04082 +46 2.73 0.748787 8.44898 +47 2.79 1.11124 9.08163 +48 2.85 0.893179 9.61224 +49 2.91 0.823777 10.1224 +50 2.97 1.1388 10.8571 From 67bfda532fc0b924e76add9395df9984500dab22 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 27 Feb 2020 09:52:23 -0700 Subject: [PATCH 15/59] mods to fix numdiff --- doc/src/dynamical_matrix.rst | 2 +- doc/src/fix_num_diff.rst | 78 ------ doc/src/fix_numdiff.rst | 97 ++++++++ src/{fix_num_diff.cpp => fix_numdiff.cpp} | 290 +++++++++------------- src/{fix_num_diff.h => fix_numdiff.h} | 47 +--- 5 files changed, 229 insertions(+), 285 deletions(-) delete mode 100644 doc/src/fix_num_diff.rst create mode 100644 doc/src/fix_numdiff.rst rename src/{fix_num_diff.cpp => fix_numdiff.cpp} (52%) rename src/{fix_num_diff.h => fix_numdiff.h} (69%) diff --git a/doc/src/dynamical_matrix.rst b/doc/src/dynamical_matrix.rst index 623ab4b4f1..514eb94ce4 100644 --- a/doc/src/dynamical_matrix.rst +++ b/doc/src/dynamical_matrix.rst @@ -75,7 +75,7 @@ See the :doc:`Build package ` doc page for more info. Related commands """""""""""""""" -:doc:`fix phonon ` +:doc:`fix phonon `, :doc:`fix numdiff `, :doc:`compute hma ` uses an analytic formulation of the Hessian provided by a pair_style's Pair::single\_hessian() function, diff --git a/doc/src/fix_num_diff.rst b/doc/src/fix_num_diff.rst deleted file mode 100644 index 189b26e3f7..0000000000 --- a/doc/src/fix_num_diff.rst +++ /dev/null @@ -1,78 +0,0 @@ -.. index:: fix numdiff - -fix numdiff command -==================== - -Syntax -"""""" - - -.. parsed-literal:: - - fix ID group-ID numdiff Nevery Delta - -* ID, group-ID are documented in :doc:`fix ` command -* numdiff = style name of this fix command -* Nevery = calculate force by finite difference every this many timesteps -* Delta = finite difference displacement length (distance units) - - -Examples -"""""""" - - -.. parsed-literal:: - - fix 1 all numdiff 1 0.0001 - fix 1 all numdiff 10 1e-6 - fix 1 all numdiff 100 0.01 - -Description -""""""""""" - -Calculate forces through finite difference of energy versus position. -The resulting per-atom forces can be used by :doc:`dump custom `. - -The group specified with the command means only atoms within the group -have their averages computed. Results are set to 0.0 for atoms not in -the group. - - ----------- - - -The *Nevery*\ argument specifies on what timesteps the force will -be used calculated by finite difference. - -The *Delta*\ argument specifies the positional displacement each -atom will undergo. - - ----------- - - -**Restart, fix\_modify, output, run start/stop, minimize info:** - -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. No global scalar or vector quantities are -stored by this fix for access by various :doc:`output commands `. - -This fix produces a per-atom array which can be accessed by -various :doc:`output commands `. . This fix produces -a per-atom array of the forces calculated by finite difference. The -per-atom values should only be accessed on timesteps that are multiples -of *Nfreq* since that is when the finite difference forces are calculated. - -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is invoked during :doc:`energy minimization `. - -Restrictions -"""""""""""" - none - -Related commands -"""""""""""""""" - -:doc:`dynamical_matrix `, - -**Default:** none diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst new file mode 100644 index 0000000000..20d95cdf0a --- /dev/null +++ b/doc/src/fix_numdiff.rst @@ -0,0 +1,97 @@ +.. index:: fix numdiff + +fix numdiff command +==================== + +Syntax +"""""" + + +.. parsed-literal:: + + fix ID group-ID numdiff Nevery Delta + +* ID, group-ID are documented in :doc:`fix ` command +* numdiff = style name of this fix command +* Nevery = calculate force by finite difference every this many timesteps +* Delta = finite difference displacement length (distance units) + + +Examples +"""""""" + + +.. parsed-literal:: + + fix 1 all numdiff 1 0.0001 + fix 1 all numdiff 10 1e-6 + fix 1 all numdiff 100 0.01 + +Description +""""""""""" + +Calculate forces through finite difference calculations of energy +versus position. These forces can be compared to analytic forces +computed by pair styles, bond styles, etc. E.g. for debugging +purposes. + +The group specified with the command means only atoms within the group +have their averages computed. Results are set to 0.0 for atoms not in +the group. + +This fix performs a loop over all atoms (in the group). For each atom +and each component of force it adds *Delta* to the position, and +computes the new energy of the entire system. It then subtracts +*Delta* from the original position and again computes the new energy +of the system. It then restores the original position. That +component of force is calculated as the difference in energy divided +by two times *Delta*. + +.. note:: + +The cost of each energy evaluation is essentially the cost of an MD +timestep. This invoking this fix once has a cost of 2N timesteps, +where N is the total number of atoms in the system (assuming all atoms +are included in the group). So this fix can be very expensive to use +for large systems. + +---------- + + +The *Nevery*\ argument specifies on what timesteps the force will +be used calculated by finite difference. + +The *Delta*\ argument specifies the positional displacement each +atom will undergo. + + +---------- + + +**Restart, fix\_modify, output, run start/stop, minimize info:** + +No information about this fix is written to :doc:`binary restart files +`. None of the :doc:`fix_modify ` options are +relevant to this fix. + +This fix produces a per-atom array which can be accessed by various +:doc:`output commands `, which stores the components of +the force on each atom as calculated by finite difference. The +per-atom values can only be accessed on timesteps that are multiples +of *Nfreq* since that is when the finite difference forces are +calculated. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is invoked during :doc:`energy +minimization `. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`dynamical_matrix `, + +**Default:** none diff --git a/src/fix_num_diff.cpp b/src/fix_numdiff.cpp similarity index 52% rename from src/fix_num_diff.cpp rename to src/fix_numdiff.cpp index e713072c91..ce66ca49f8 100644 --- a/src/fix_num_diff.cpp +++ b/src/fix_numdiff.cpp @@ -9,94 +9,69 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ - Fix_num_diff was created by Charles Sievers (UC Davis) +/* ---------------------------------------------------------------------- + Contributing author: Charles Sievers (UC Davis) ------------------------------------------------------------------------- */ #include "fix_num_diff.h" -#include #include -#include +#include #include "atom.h" +#include "domain.h" #include "update.h" #include "modify.h" -#include "comm.h" #include "compute.h" -#include "domain.h" -#include "region.h" #include "respa.h" +#include "force.h" #include "pair.h" #include "bond.h" #include "angle.h" #include "dihedral.h" #include "improper.h" #include "kspace.h" -#include "input.h" -#include "neighbor.h" -#include "timer.h" -#include "variable.h" #include "memory.h" #include "error.h" -#include "force.h" -#include "group.h" using namespace LAMMPS_NS; using namespace FixConst; -//enum{}; - /* ---------------------------------------------------------------------- */ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), numdiff_forces(NULL), temp_f(NULL), temp_x(NULL), id_pe(NULL) + Fix(lmp, narg, arg), numdiff_forces(NULL), temp_f(NULL), + temp_x(NULL), id_pe(NULL) { - respa_level_support = 1; - ilevel_respa = 0; - eflag = 1; - energy = 0.0; - size_peratom_cols = 3; - if (narg < 5) error->all(FLERR,"Illegal fix numdiff command"); - nevery = force->inumeric(FLERR,arg[3]); - del = force->numeric(FLERR,arg[4]); - - if (nevery <= 0) - error->all(FLERR,"Illegal fix numdiff command"); - peratom_flag = 1; - if (force->pair && force->pair->compute_flag) pair_compute_flag = 1; - else pair_compute_flag = 0; - if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1; - else kspace_compute_flag = 0; + peratom_freq = nevery; + size_peratom_cols = 3; + respa_level_support = 1; - numdiff_forces = NULL; - - maxatom1 = 0; + nevery = force->inumeric(FLERR,arg[3]); + delta = force->numeric(FLERR,arg[4]); + if (nevery <= 0 || delta <= 0.0) + error->all(FLERR,"Illegal fix numdiff command"); int n = strlen(id) + 6; id_pe = new char[n]; strcpy(id_pe,id); strcat(id_pe,"_pe"); - char **newarg = new char*[10]; + char **newarg = new char*[3]; newarg[0] = id_pe; newarg[1] = (char *) "all"; newarg[2] = (char *) "pe"; - newarg[3] = (char *) "pair"; - newarg[4] = (char *) "bond"; - newarg[5] = (char *) "angle"; - newarg[6] = (char *) "dihedral"; - newarg[7] = (char *) "improper"; - newarg[8] = (char *) "kspace"; - newarg[9] = (char *) "fix"; modify->add_compute(3,newarg); delete [] newarg; - nmax = 0; - memory->create(numdiff_forces,atom->natoms,3,"numdiff:numdiff_force"); - force_clear(numdiff_forces); - array_atom = numdiff_forces; + maxatom = 0; + numdiff_forces = NULL; + temp_x = NULL; + temp_f = NULL; + array_atom = NULL; } /* ---------------------------------------------------------------------- */ @@ -128,13 +103,22 @@ int FixNumDiff::setmask() void FixNumDiff::init() { - // check variables + // require consecutive atom IDs + + if (!atom->tag_enable || !atom->tag_consecutive()) + error->all(FLERR,"Fix numdiff requires consecutive atom IDs"); + + // check for PE compute int icompute = modify->find_compute(id_pe); - if (icompute < 0) - error->all(FLERR,"Compute ID for fix numdiff does not exist"); + if (icompute < 0) error->all(FLERR,"Compute ID for fix numdiff does not exist"); pe = modify->compute[icompute]; + if (force->pair && force->pair->compute_flag) pair_compute_flag = 1; + else pair_compute_flag = 0; + if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1; + else kspace_compute_flag = 0; + if (strstr(update->integrate_style,"respa")) { ilevel_respa = ((Respa *) update->integrate)->nlevels-1; if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); @@ -147,13 +131,7 @@ void FixNumDiff::post_force(int vflag) { if (update->ntimestep % nevery) return; - // energy and virial setup - calculate_forces(vflag); - - // if (lmp->kokkos) - // atom->sync_modify(Host, (unsigned int) (F_MASK | MASK_MASK), - // (unsigned int) F_MASK); } /* ---------------------------------------------------------------------- */ @@ -176,123 +154,130 @@ void FixNumDiff::min_post_force(int vflag) void FixNumDiff::calculate_forces(int vflag) { - int local_idx; // local index - bigint natoms = atom->natoms; - double **f = atom->f; - double **x = atom->x; - double temp = 1.0 / 2 / del; - int nlocal = atom->nlocal; - int *mask = atom->mask; - int flag = 0; - int allflag = 0; + int i,j,ilocal; + double energy; - if (atom->nmax > maxatom1) { + if (atom->nmax > maxatom) { memory->destroy(numdiff_forces); memory->destroy(temp_f); memory->destroy(temp_x); - maxatom1 = atom->nmax; - memory->create(numdiff_forces,maxatom1,3,"numdiff:numdiff_force"); - memory->create(temp_f,maxatom1,3,"numdiff:temp_f"); - memory->create(temp_x,maxatom1,3,"numdiff:temp_x"); + maxatom = atom->nmax; + memory->create(numdiff_forces,maxatom,3,"numdiff:numdiff_force"); + memory->create(temp_f,maxatom,3,"numdiff:temp_f"); + memory->create(temp_x,maxatom,3,"numdiff:temp_x"); array_atom = numdiff_forces; } - for (bigint i = 0; i < natoms; i++) - for (int j = 0; j < 3; j++) - temp_f[i][j] = f[i][j]; + // store copy of current coords and forces for owned and ghost atoms - for (bigint i = 0; i < natoms; i++) - for (int j = 0; j < 3; j++) + double **x = atom->x; + double **f = atom->f; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + for (i = 0; i < nall; i++) + for (j = 0; j < 3; j++) { temp_x[i][j] = x[i][j]; + temp_f[i][j] = f[i][j]; + } + + // initialize numerical forces to zero - //initialize forces to all zeros force_clear(numdiff_forces); - for (bigint i=1; i<=natoms; i++){ - local_idx = atom->map(i); - if (mask[local_idx] & groupbit) flag = 1; - else flag = 0; - MPI_Allreduce(&flag, &allflag,1, MPI_INT, MPI_SUM,world); - if (!allflag) continue; - for (int alpha=0; alpha<3; alpha++){ - displace_atom(local_idx, alpha, 1); - update_energy(vflag); - if (local_idx >= 0 && local_idx < nlocal) - numdiff_forces[local_idx][alpha] -= energy; + int flag,allflag; + double denominator = 0.5 / delta; - displace_atom(local_idx,alpha,-2); - update_energy(vflag); - if (local_idx >= 0 && local_idx < nlocal) { - numdiff_forces[local_idx][alpha] += energy; - numdiff_forces[local_idx][alpha] *= temp; + int *mask = atom->mask; + int ntotal = static_cast (atom->natoms); + int dimension = domain->dimension; + + for (tagint m = 1; m <= ntotal; m++) { + ilocal = atom->map(m); + flag = 0; + if ((ilocal >= 0 && ilocal < nlocal) && (mask[ilocal] & groupbit)) flag = 1; + MPI_Allreduce(&flag,&allflag,1,MPI_INT,MPI_SUM,world); + if (!allflag) continue; + + for (int idim = 0; idim < dimension; idim++) { + displace_atom(ilocal,idim,1); + energy = update_energy(vflag); + if (ilocal >= 0 && ilocal < nlocal) + numdiff_forces[ilocal][idim] -= energy; + + displace_atom(ilocal,idim,-2); + energy = update_energy(vflag); + if (ilocal >= 0 && ilocal < nlocal) { + numdiff_forces[ilocal][idim] += energy; + numdiff_forces[ilocal][idim] *= denominator; } - displace_atom(local_idx,alpha,1); + + // NOTE: will this introduce round-off in subsequent per-atom forces? + // maybe better to restore original coord here? + // in which case, replace displace_atom with something like + // reset_atom_coord(ilocal,idim,newcoord) + // in all 3 invocations in this method? + // then don't need to restore original coords at end, just forces + + displace_atom(ilocal,idim,1); } } - for (bigint i = 0; i < natoms; i++) - for (int j = 0; j < 3; j++) - f[i][j] = temp_f[i][j]; + // restore original coords and forces for owned and ghost atoms - for (bigint i = 0; i < natoms; i++) - for (int j = 0; j < 3; j++) + for (i = 0; i < nall; i++) + for (j = 0; j < 3; j++) { x[i][j] = temp_x[i][j]; - + f[i][j] = temp_f[i][j]; + } } /* ---------------------------------------------------------------------- - Displace atoms - ---------------------------------------------------------------------- */ + displace coord of all owned and ghost copies of ilocal +---------------------------------------------------------------------- */ -void FixNumDiff::displace_atom(int local_idx, int direction, int magnitude) +void FixNumDiff::displace_atom(int ilocal, int idim, int magnitude) { - if (local_idx < 0) return; + if (ilocal < 0) return; double **x = atom->x; int *sametag = atom->sametag; - int j = local_idx; - x[local_idx][direction] += del*magnitude; + int j = ilocal; + x[ilocal][idim] += delta*magnitude; - while (sametag[j] >= 0){ + while (sametag[j] >= 0) { j = sametag[j]; - x[j][direction] += del*magnitude; + x[j][idim] += delta*magnitude; } } /* ---------------------------------------------------------------------- evaluate potential energy and forces - may migrate atoms due to reneighboring - return new energy, which should include nextra_global dof - return negative gradient stored in atom->f - return negative gradient for nextra_global dof in fextra + same logic as in Verlet ------------------------------------------------------------------------- */ -void FixNumDiff::update_energy(int vflag) +double FixNumDiff::update_energy(int vflag) { force_clear(atom->f); - if (pair_compute_flag) { - force->pair->compute(eflag,vflag); - timer->stamp(Timer::PAIR); - } + int eflag = 1; + int vvflag = 0; // NOTE: + // I think we just want to disable virial comp here ? + // else we will be changing what the pair style stores ? + + if (pair_compute_flag) force->pair->compute(eflag,vvflag); + if (atom->molecular) { - if (force->bond) { - force->bond->compute(eflag,vflag); - } if (force->angle) { - force->angle->compute(eflag,vflag); - } if (force->dihedral) { - force->dihedral->compute(eflag,vflag); - } if (force->improper) { - force->improper->compute(eflag,vflag); - } - timer->stamp(Timer::BOND); - } - if (kspace_compute_flag) { - force->kspace->compute(eflag,vflag); - timer->stamp(Timer::KSPACE); + if (force->bond) force->bond->compute(eflag,vvflag); + if (force->angle) force->angle->compute(eflag,vvflag); + if (force->dihedral) force->dihedral->compute(eflag,vvflag); + if (force->improper) force->improper->compute(eflag,vvflag); } - energy = pe->compute_scalar(); + if (kspace_compute_flag) force->kspace->compute(eflag,vvflag); + + double energy = pe->compute_scalar(); + return energy; } /* ---------------------------------------------------------------------- @@ -301,57 +286,18 @@ void FixNumDiff::update_energy(int vflag) void FixNumDiff::force_clear(double **forces) { - size_t nbytes = sizeof(double) * atom->nlocal; if (force->newton) nbytes += sizeof(double) * atom->nghost; - - if (nbytes) { - memset(&forces[0][0],0,3*nbytes); - } + if (nbytes) memset(&forces[0][0],0,3*nbytes); } /* ---------------------------------------------------------------------- - pack values in local atom-based array for exchange with another proc -------------------------------------------------------------------------- */ - -int FixNumDiff::pack_exchange(int i, double *buf) -{ - int n = 0; - buf[n++] = numdiff_forces[i][0]; - buf[n++] = numdiff_forces[i][1]; - buf[n++] = numdiff_forces[i][2]; - return n; -} - -/* ---------------------------------------------------------------------- - unpack values in local atom-based array from exchange with another proc -------------------------------------------------------------------------- */ - -int FixNumDiff::unpack_exchange(int nlocal, double *buf) -{ - int n = 0; - numdiff_forces[nlocal][0] = buf[n++]; - numdiff_forces[nlocal][1] = buf[n++]; - numdiff_forces[nlocal][2] = buf[n++]; - return n; -} - -/* ---------------------------------------------------------------------- - return force calculated by numerical difference -------------------------------------------------------------------------- */ - -double FixNumDiff::compute_array(int i, int j) -{ - return numdiff_forces[i][j]; -} - -/* ---------------------------------------------------------------------- - memory usage of local atom-based array + memory usage of local atom-based arrays ------------------------------------------------------------------------- */ double FixNumDiff::memory_usage() { bigint bytes = 0.0; - bytes += 3 * atom->natoms * 3 * sizeof(double); // temp_f, temp_x, numdiff_f + bytes += 3 * maxatom*3 * sizeof(double); return bytes; } diff --git a/src/fix_num_diff.h b/src/fix_numdiff.h similarity index 69% rename from src/fix_num_diff.h rename to src/fix_numdiff.h index 29f7aa8681..1497139a01 100644 --- a/src/fix_num_diff.h +++ b/src/fix_numdiff.h @@ -9,8 +9,6 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - - Fix_num_diff was created by Charles Sievers (UC Davis) ------------------------------------------------------------------------- */ #ifdef FIX_CLASS @@ -35,47 +33,28 @@ class FixNumDiff : public Fix { void post_force(int); void post_force_respa(int, int, int); void min_post_force(int); - double compute_array(int, int); double memory_usage(); - int pack_exchange(int i, double *buf); - int unpack_exchange(int nlocal, double *buf); -protected: - int eflag; // flags for energy/virial computation - int external_force_clear; // clear forces locally or externally - - int triclinic; // 0 if domain is orthog, 1 if triclinic - int pairflag; +private: + double delta; + int maxatom; + int ilevel_respa; int pair_compute_flag; // 0 if pair->compute is skipped int kspace_compute_flag; // 0 if kspace->compute is skipped - double **numdiff_forces; // local forces from numerical difference (this might be usefull for debugging) - - void update_energy(int vflag); - void force_clear(double **forces); - // virtual void openfile(const char* filename); - - private: - void create_groupmap(); - void displace_atom(int local_idx, int direction, int magnitude); - void calculate_forces(int vflag); - void compute_energy(); - - int ilevel_respa; - double del; - int nmax; - - int scaleflag; - int me; - double **temp_f; - double **temp_x; - double energy; - int maxatom1; - char *id_pe; class Compute *pe; + double **numdiff_forces; // finite diff forces + double **temp_f; // original forces + double **temp_x; // original coords + + double update_energy(int vflag); + void force_clear(double **forces); + void create_groupmap(); + void displace_atom(int local_idx, int direction, int magnitude); + void calculate_forces(int vflag); }; } From 236535f61b8627196951cf4042ac545278d00d19 Mon Sep 17 00:00:00 2001 From: Sievers Date: Thu, 27 Feb 2020 10:48:46 -0700 Subject: [PATCH 16/59] fixed include, fixed numdiff forces getting called before initialization --- src/fix_numdiff.cpp | 60 ++++++++++++++++++++++++++++----------------- src/fix_numdiff.h | 2 +- 2 files changed, 39 insertions(+), 23 deletions(-) diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index ce66ca49f8..873d198be1 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -15,7 +15,7 @@ Contributing author: Charles Sievers (UC Davis) ------------------------------------------------------------------------- */ -#include "fix_num_diff.h" +#include "fix_numdiff.h" #include #include #include "atom.h" @@ -41,7 +41,7 @@ using namespace FixConst; FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), numdiff_forces(NULL), temp_f(NULL), - temp_x(NULL), id_pe(NULL) + id_pe(NULL) { if (narg < 5) error->all(FLERR,"Illegal fix numdiff command"); @@ -69,9 +69,9 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : maxatom = 0; numdiff_forces = NULL; - temp_x = NULL; temp_f = NULL; array_atom = NULL; + } /* ---------------------------------------------------------------------- */ @@ -80,7 +80,6 @@ FixNumDiff::~FixNumDiff() { memory->destroy(numdiff_forces); memory->destroy(temp_f); - memory->destroy(temp_x); modify->delete_compute(id_pe); delete [] id_pe; @@ -123,6 +122,15 @@ void FixNumDiff::init() ilevel_respa = ((Respa *) update->integrate)->nlevels-1; if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); } + + if (atom->nmax > maxatom) { + memory->destroy(numdiff_forces); + memory->destroy(temp_f); + maxatom = atom->nmax; + memory->create(numdiff_forces,maxatom,3,"numdiff:numdiff_force"); + memory->create(temp_f,maxatom,3,"numdiff:temp_f"); + array_atom = numdiff_forces; + } } /* ---------------------------------------------------------------------- */ @@ -160,24 +168,22 @@ void FixNumDiff::calculate_forces(int vflag) if (atom->nmax > maxatom) { memory->destroy(numdiff_forces); memory->destroy(temp_f); - memory->destroy(temp_x); maxatom = atom->nmax; memory->create(numdiff_forces,maxatom,3,"numdiff:numdiff_force"); memory->create(temp_f,maxatom,3,"numdiff:temp_f"); - memory->create(temp_x,maxatom,3,"numdiff:temp_x"); array_atom = numdiff_forces; } - // store copy of current coords and forces for owned and ghost atoms + // store copy of current forces for owned and ghost atoms double **x = atom->x; double **f = atom->f; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; + double position; for (i = 0; i < nall; i++) for (j = 0; j < 3; j++) { - temp_x[i][j] = x[i][j]; temp_f[i][j] = f[i][j]; } @@ -200,6 +206,7 @@ void FixNumDiff::calculate_forces(int vflag) if (!allflag) continue; for (int idim = 0; idim < dimension; idim++) { + position = x[ilocal][idim]; displace_atom(ilocal,idim,1); energy = update_energy(vflag); if (ilocal >= 0 && ilocal < nlocal) @@ -212,22 +219,14 @@ void FixNumDiff::calculate_forces(int vflag) numdiff_forces[ilocal][idim] *= denominator; } - // NOTE: will this introduce round-off in subsequent per-atom forces? - // maybe better to restore original coord here? - // in which case, replace displace_atom with something like - // reset_atom_coord(ilocal,idim,newcoord) - // in all 3 invocations in this method? - // then don't need to restore original coords at end, just forces - - displace_atom(ilocal,idim,1); + reset_atom_position(ilocal, idim, position); } } - // restore original coords and forces for owned and ghost atoms + // restore original forces for owned and ghost atoms for (i = 0; i < nall; i++) for (j = 0; j < 3; j++) { - x[i][j] = temp_x[i][j]; f[i][j] = temp_f[i][j]; } } @@ -251,6 +250,25 @@ void FixNumDiff::displace_atom(int ilocal, int idim, int magnitude) } } +/* ---------------------------------------------------------------------- + reset coord of all owned and ghost copies of ilocal (moved atom) +---------------------------------------------------------------------- */ + +void FixNumDiff::reset_atom_position(int ilocal, int idim, double position) +{ + if (ilocal < 0) return; + + double **x = atom->x; + int *sametag = atom->sametag; + int j = ilocal; + x[ilocal][idim] = position; + + while (sametag[j] >= 0) { + j = sametag[j]; + x[j][idim] = position; + } +} + /* ---------------------------------------------------------------------- evaluate potential energy and forces same logic as in Verlet @@ -261,9 +279,7 @@ double FixNumDiff::update_energy(int vflag) force_clear(atom->f); int eflag = 1; - int vvflag = 0; // NOTE: - // I think we just want to disable virial comp here ? - // else we will be changing what the pair style stores ? + int vvflag = 0; if (pair_compute_flag) force->pair->compute(eflag,vvflag); @@ -298,6 +314,6 @@ void FixNumDiff::force_clear(double **forces) double FixNumDiff::memory_usage() { bigint bytes = 0.0; - bytes += 3 * maxatom*3 * sizeof(double); + bytes += 2 * maxatom*3 * sizeof(double); return bytes; } diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index 1497139a01..ec7f0a1d40 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -48,12 +48,12 @@ private: double **numdiff_forces; // finite diff forces double **temp_f; // original forces - double **temp_x; // original coords double update_energy(int vflag); void force_clear(double **forces); void create_groupmap(); void displace_atom(int local_idx, int direction, int magnitude); + void reset_atom_position(int local_idx, int direction, double position); void calculate_forces(int vflag); }; From 35f4a625660c2fa99c4f1d45ab31ec728acc27a6 Mon Sep 17 00:00:00 2001 From: Sievers Date: Thu, 27 Feb 2020 11:31:33 -0700 Subject: [PATCH 17/59] Change final displace atom to reset atom to save on memory and computation --- src/fix_numdiff.cpp | 12 ++++++------ src/fix_numdiff.h | 5 ++++- 2 files changed, 10 insertions(+), 7 deletions(-) diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 873d198be1..283f9b24a0 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -176,11 +176,9 @@ void FixNumDiff::calculate_forces(int vflag) // store copy of current forces for owned and ghost atoms - double **x = atom->x; double **f = atom->f; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; - double position; for (i = 0; i < nall; i++) for (j = 0; j < 3; j++) { @@ -206,7 +204,6 @@ void FixNumDiff::calculate_forces(int vflag) if (!allflag) continue; for (int idim = 0; idim < dimension; idim++) { - position = x[ilocal][idim]; displace_atom(ilocal,idim,1); energy = update_energy(vflag); if (ilocal >= 0 && ilocal < nlocal) @@ -219,7 +216,7 @@ void FixNumDiff::calculate_forces(int vflag) numdiff_forces[ilocal][idim] *= denominator; } - reset_atom_position(ilocal, idim, position); + reset_atom_position(ilocal, idim); } } @@ -242,10 +239,12 @@ void FixNumDiff::displace_atom(int ilocal, int idim, int magnitude) double **x = atom->x; int *sametag = atom->sametag; int j = ilocal; + if (magnitude == 1) position = x[ilocal][idim]; x[ilocal][idim] += delta*magnitude; while (sametag[j] >= 0) { j = sametag[j]; + if (magnitude == 1 && x[j][idim] != position) image = x[j][idim]; x[j][idim] += delta*magnitude; } } @@ -254,7 +253,7 @@ void FixNumDiff::displace_atom(int ilocal, int idim, int magnitude) reset coord of all owned and ghost copies of ilocal (moved atom) ---------------------------------------------------------------------- */ -void FixNumDiff::reset_atom_position(int ilocal, int idim, double position) +void FixNumDiff::reset_atom_position(int ilocal, int idim) { if (ilocal < 0) return; @@ -265,7 +264,8 @@ void FixNumDiff::reset_atom_position(int ilocal, int idim, double position) while (sametag[j] >= 0) { j = sametag[j]; - x[j][idim] = position; + if (abs(x[j][idim]-position) < abs(x[j][idim]-image)) x[j][idim] = position; + else x[j][idim] = image; } } diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index ec7f0a1d40..51559d73bf 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -49,11 +49,14 @@ private: double **numdiff_forces; // finite diff forces double **temp_f; // original forces + double position; + double image; + double update_energy(int vflag); void force_clear(double **forces); void create_groupmap(); void displace_atom(int local_idx, int direction, int magnitude); - void reset_atom_position(int local_idx, int direction, double position); + void reset_atom_position(int local_idx, int direction); void calculate_forces(int vflag); }; From 10fa9aa07462d5dbba3491754fac8441a86930a0 Mon Sep 17 00:00:00 2001 From: Sievers Date: Thu, 27 Feb 2020 11:37:02 -0700 Subject: [PATCH 18/59] added cstring to includes --- src/fix_numdiff.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 283f9b24a0..733a639098 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -16,6 +16,7 @@ ------------------------------------------------------------------------- */ #include "fix_numdiff.h" +#include #include #include #include "atom.h" @@ -31,7 +32,6 @@ #include "dihedral.h" #include "improper.h" #include "kspace.h" -#include "memory.h" #include "error.h" using namespace LAMMPS_NS; From 7a720ee9cf412c0c2ee3486d95593d7857470f34 Mon Sep 17 00:00:00 2001 From: Sievers Date: Thu, 27 Feb 2020 13:54:29 -0700 Subject: [PATCH 19/59] removed cstring from includes and fixed style warnings --- src/fix_numdiff.cpp | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 733a639098..7d8d617b3e 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -16,7 +16,6 @@ ------------------------------------------------------------------------- */ #include "fix_numdiff.h" -#include #include #include #include "atom.h" @@ -40,7 +39,7 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), numdiff_forces(NULL), temp_f(NULL), + Fix(lmp, narg, arg), numdiff_forces(NULL), temp_f(NULL), id_pe(NULL) { if (narg < 5) error->all(FLERR,"Illegal fix numdiff command"); @@ -52,8 +51,7 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : nevery = force->inumeric(FLERR,arg[3]); delta = force->numeric(FLERR,arg[4]); - if (nevery <= 0 || delta <= 0.0) - error->all(FLERR,"Illegal fix numdiff command"); + if (nevery <= 0 || delta <= 0.0) error->all(FLERR,"Illegal fix numdiff command"); int n = strlen(id) + 6; id_pe = new char[n]; @@ -104,8 +102,7 @@ void FixNumDiff::init() { // require consecutive atom IDs - if (!atom->tag_enable || !atom->tag_consecutive()) - error->all(FLERR,"Fix numdiff requires consecutive atom IDs"); + if (!atom->tag_enable || !atom->tag_consecutive()) error->all(FLERR,"Fix numdiff requires consecutive atom IDs"); // check for PE compute From fbee5966f6ee839bb2b00d34b4ae4aedb15d7719 Mon Sep 17 00:00:00 2001 From: Sievers Date: Thu, 27 Feb 2020 14:42:31 -0700 Subject: [PATCH 20/59] added cstring back to includes --- src/fix_numdiff.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 7d8d617b3e..ee6f8b648f 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -16,6 +16,7 @@ ------------------------------------------------------------------------- */ #include "fix_numdiff.h" +#include #include #include #include "atom.h" From cdb4275ced648a2c4674523915e068f94ffbd958 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 28 Feb 2020 12:53:04 -0700 Subject: [PATCH 21/59] fix issue with restoring box-shifted atom coords --- src/fix_numdiff.cpp | 80 ++++++++++++++++++++++----------------------- src/fix_numdiff.h | 15 ++++----- 2 files changed, 46 insertions(+), 49 deletions(-) diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 7d8d617b3e..6789debe48 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -17,7 +17,7 @@ #include "fix_numdiff.h" #include -#include +#include #include "atom.h" #include "domain.h" #include "update.h" @@ -31,6 +31,7 @@ #include "dihedral.h" #include "improper.h" #include "kspace.h" +#include "memory.h" #include "error.h" using namespace LAMMPS_NS; @@ -51,7 +52,8 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : nevery = force->inumeric(FLERR,arg[3]); delta = force->numeric(FLERR,arg[4]); - if (nevery <= 0 || delta <= 0.0) error->all(FLERR,"Illegal fix numdiff command"); + if (nevery <= 0 || delta <= 0.0) + error->all(FLERR,"Illegal fix numdiff command"); int n = strlen(id) + 6; id_pe = new char[n]; @@ -67,9 +69,9 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : maxatom = 0; numdiff_forces = NULL; + temp_x = NULL; temp_f = NULL; array_atom = NULL; - } /* ---------------------------------------------------------------------- */ @@ -77,6 +79,7 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : FixNumDiff::~FixNumDiff() { memory->destroy(numdiff_forces); + memory->destroy(temp_x); memory->destroy(temp_f); modify->delete_compute(id_pe); @@ -102,7 +105,8 @@ void FixNumDiff::init() { // require consecutive atom IDs - if (!atom->tag_enable || !atom->tag_consecutive()) error->all(FLERR,"Fix numdiff requires consecutive atom IDs"); + if (!atom->tag_enable || !atom->tag_consecutive()) + error->all(FLERR,"Fix numdiff requires consecutive atom IDs"); // check for PE compute @@ -119,15 +123,6 @@ void FixNumDiff::init() ilevel_respa = ((Respa *) update->integrate)->nlevels-1; if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); } - - if (atom->nmax > maxatom) { - memory->destroy(numdiff_forces); - memory->destroy(temp_f); - maxatom = atom->nmax; - memory->create(numdiff_forces,maxatom,3,"numdiff:numdiff_force"); - memory->create(temp_f,maxatom,3,"numdiff:temp_f"); - array_atom = numdiff_forces; - } } /* ---------------------------------------------------------------------- */ @@ -136,7 +131,7 @@ void FixNumDiff::post_force(int vflag) { if (update->ntimestep % nevery) return; - calculate_forces(vflag); + calculate_forces(); } /* ---------------------------------------------------------------------- */ @@ -154,31 +149,37 @@ void FixNumDiff::min_post_force(int vflag) } /* ---------------------------------------------------------------------- - create dynamical matrix + compute finite difference forces ------------------------------------------------------------------------- */ -void FixNumDiff::calculate_forces(int vflag) +void FixNumDiff::calculate_forces() { int i,j,ilocal; double energy; - if (atom->nmax > maxatom) { + // grow arrays if necessary + + if (atom->nlocal + atom->nghost > maxatom) { memory->destroy(numdiff_forces); + memory->destroy(temp_x); memory->destroy(temp_f); maxatom = atom->nmax; memory->create(numdiff_forces,maxatom,3,"numdiff:numdiff_force"); + memory->create(temp_x,maxatom,3,"numdiff:temp_x"); memory->create(temp_f,maxatom,3,"numdiff:temp_f"); array_atom = numdiff_forces; } // store copy of current forces for owned and ghost atoms + double **x = atom->x; double **f = atom->f; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; for (i = 0; i < nall; i++) for (j = 0; j < 3; j++) { + temp_x[i][j] = x[i][j]; temp_f[i][j] = f[i][j]; } @@ -186,6 +187,9 @@ void FixNumDiff::calculate_forces(int vflag) force_clear(numdiff_forces); + // loop over all atoms in system + // compute a finite difference force in each dimension + int flag,allflag; double denominator = 0.5 / delta; @@ -201,19 +205,19 @@ void FixNumDiff::calculate_forces(int vflag) if (!allflag) continue; for (int idim = 0; idim < dimension; idim++) { - displace_atom(ilocal,idim,1); - energy = update_energy(vflag); + displace_atoms(ilocal,idim,1); + energy = update_energy(); if (ilocal >= 0 && ilocal < nlocal) numdiff_forces[ilocal][idim] -= energy; - displace_atom(ilocal,idim,-2); - energy = update_energy(vflag); + displace_atoms(ilocal,idim,-2); + energy = update_energy(); if (ilocal >= 0 && ilocal < nlocal) { numdiff_forces[ilocal][idim] += energy; numdiff_forces[ilocal][idim] *= denominator; } - reset_atom_position(ilocal, idim); + restore_atoms(ilocal,idim); } } @@ -226,43 +230,40 @@ void FixNumDiff::calculate_forces(int vflag) } /* ---------------------------------------------------------------------- - displace coord of all owned and ghost copies of ilocal + displace position of all owned and ghost copies of ilocal ---------------------------------------------------------------------- */ -void FixNumDiff::displace_atom(int ilocal, int idim, int magnitude) +void FixNumDiff::displace_atoms(int ilocal, int idim, int magnitude) { if (ilocal < 0) return; double **x = atom->x; int *sametag = atom->sametag; int j = ilocal; - if (magnitude == 1) position = x[ilocal][idim]; x[ilocal][idim] += delta*magnitude; while (sametag[j] >= 0) { j = sametag[j]; - if (magnitude == 1 && x[j][idim] != position) image = x[j][idim]; x[j][idim] += delta*magnitude; } } /* ---------------------------------------------------------------------- - reset coord of all owned and ghost copies of ilocal (moved atom) + restore position of all owned and ghost copies of ilocal ---------------------------------------------------------------------- */ -void FixNumDiff::reset_atom_position(int ilocal, int idim) +void FixNumDiff::restore_atoms(int ilocal, int idim) { if (ilocal < 0) return; double **x = atom->x; int *sametag = atom->sametag; int j = ilocal; - x[ilocal][idim] = position; + x[ilocal][idim] = temp_x[ilocal][idim]; while (sametag[j] >= 0) { j = sametag[j]; - if (abs(x[j][idim]-position) < abs(x[j][idim]-image)) x[j][idim] = position; - else x[j][idim] = image; + x[j][idim] = temp_x[j][idim]; } } @@ -271,23 +272,22 @@ void FixNumDiff::reset_atom_position(int ilocal, int idim) same logic as in Verlet ------------------------------------------------------------------------- */ -double FixNumDiff::update_energy(int vflag) +double FixNumDiff::update_energy() { force_clear(atom->f); int eflag = 1; - int vvflag = 0; - if (pair_compute_flag) force->pair->compute(eflag,vvflag); + if (pair_compute_flag) force->pair->compute(eflag,0); if (atom->molecular) { - if (force->bond) force->bond->compute(eflag,vvflag); - if (force->angle) force->angle->compute(eflag,vvflag); - if (force->dihedral) force->dihedral->compute(eflag,vvflag); - if (force->improper) force->improper->compute(eflag,vvflag); + if (force->bond) force->bond->compute(eflag,0); + if (force->angle) force->angle->compute(eflag,0); + if (force->dihedral) force->dihedral->compute(eflag,0); + if (force->improper) force->improper->compute(eflag,0); } - if (kspace_compute_flag) force->kspace->compute(eflag,vvflag); + if (kspace_compute_flag) force->kspace->compute(eflag,0); double energy = pe->compute_scalar(); return energy; @@ -311,6 +311,6 @@ void FixNumDiff::force_clear(double **forces) double FixNumDiff::memory_usage() { bigint bytes = 0.0; - bytes += 2 * maxatom*3 * sizeof(double); + bytes += 3 * maxatom*3 * sizeof(double); return bytes; } diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index 51559d73bf..a1a3ba15a2 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -47,17 +47,14 @@ private: class Compute *pe; double **numdiff_forces; // finite diff forces + double **temp_x; // original coords double **temp_f; // original forces - double position; - double image; - - double update_energy(int vflag); - void force_clear(double **forces); - void create_groupmap(); - void displace_atom(int local_idx, int direction, int magnitude); - void reset_atom_position(int local_idx, int direction); - void calculate_forces(int vflag); + void calculate_forces(); + void displace_atoms(int, int, int); + void restore_atoms(int, int); + double update_energy(); + void force_clear(double **); }; } From 0e58c1b299d13edf5379e5f5a42b11014a5f4cf3 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 28 Feb 2020 12:55:27 -0700 Subject: [PATCH 22/59] fix issues with restoring box-shifted coords --- src/fix_numdiff.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index c2aafa22f8..75dbf738d5 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -16,9 +16,8 @@ ------------------------------------------------------------------------- */ #include "fix_numdiff.h" -#include #include -#include +#include #include "atom.h" #include "domain.h" #include "update.h" From 90bfa6b783f562b9448608859d72ee24e5ad4970 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Mon, 2 Mar 2020 00:53:19 -0700 Subject: [PATCH 23/59] add molecule IDs to molecule templates for when more than one molecule per file --- src/molecule.cpp | 39 ++++++++++++++++++++++++++++++++++----- src/molecule.h | 6 ++++-- 2 files changed, 38 insertions(+), 7 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 38887ebb0c..df3c4da160 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -146,19 +146,19 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : if (me == 0) { if (screen) - fprintf(screen,"Read molecule %s:\n" + fprintf(screen,"Read molecule template %s:\n %d molecules\n" " %d atoms with max type %d\n %d bonds with max type %d\n" " %d angles with max type %d\n %d dihedrals with max type %d\n" " %d impropers with max type %d\n", - id,natoms,ntypes, + id,nmolecules,natoms,ntypes, nbonds,nbondtypes,nangles,nangletypes, ndihedrals,ndihedraltypes,nimpropers,nimpropertypes); if (logfile) - fprintf(logfile,"Read molecule %s:\n" + fprintf(logfile,"Read molecule template %s:\n %d molecules\n" " %d atoms with max type %d\n %d bonds with max type %d\n" " %d angles with max type %d\n %d dihedrals with max type %d\n" " %d impropers with max type %d\n", - id,natoms,ntypes, + id,nmolecules,natoms,ntypes, nbonds,nbondtypes,nangles,nangletypes, ndihedrals,ndihedraltypes,nimpropers,nimpropertypes); } @@ -519,6 +519,10 @@ void Molecule::read(int flag) typeflag = 1; if (flag) types(line); else skip_lines(natoms,line); + } else if (strcmp(keyword,"Molecules") == 0) { + moleculeflag = 1; + if (flag) molecules(line); + else skip_lines(natoms,line); } else if (strcmp(keyword,"Charges") == 0) { qflag = 1; if (flag) charges(line); @@ -694,6 +698,29 @@ void Molecule::types(char *line) ntypes = MAX(ntypes,type[i]); } +/* ---------------------------------------------------------------------- + read molecules from file + set nmolecules = max of any molecule type +------------------------------------------------------------------------- */ + +void Molecule::molecules(char *line) +{ + int tmp; + for (int i = 0; i < natoms; i++) { + readline(line); + if (2 != sscanf(line,"%d %d",&tmp,&molecule[i])) + error->all(FLERR,"Invalid Molecules section in molecule file"); + // molecule[i] += moffset; // placeholder for possible molecule offset + } + + for (int i = 0; i < natoms; i++) + if (molecule[i] <= 0) + error->all(FLERR,"Invalid molecule ID in molecule file"); + + for (int i = 0; i < natoms; i++) + nmolecules = MAX(nmolecules,molecule[i]); +} + /* ---------------------------------------------------------------------- read charges from file ------------------------------------------------------------------------- */ @@ -1432,13 +1459,14 @@ void Molecule::initialize() natoms = 0; nbonds = nangles = ndihedrals = nimpropers = 0; ntypes = 0; + nmolecules = 1; nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0; nibody = ndbody = 0; bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; maxspecial = 0; - xflag = typeflag = qflag = radiusflag = rmassflag = 0; + xflag = typeflag = moleculeflag = qflag = radiusflag = rmassflag = 0; bondflag = angleflag = dihedralflag = improperflag = 0; nspecialflag = specialflag = 0; shakeflag = shakeflagflag = shakeatomflag = shaketypeflag = 0; @@ -1493,6 +1521,7 @@ void Molecule::allocate() { if (xflag) memory->create(x,natoms,3,"molecule:x"); if (typeflag) memory->create(type,natoms,"molecule:type"); + if (moleculeflag) memory->create(molecule,natoms,"molecule:molecule"); if (qflag) memory->create(q,natoms,"molecule:q"); if (radiusflag) memory->create(radius,natoms,"molecule:radius"); if (rmassflag) memory->create(rmass,natoms,"molecule:rmass"); diff --git a/src/molecule.h b/src/molecule.h index 064e58aabd..bc696dab74 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -30,7 +30,7 @@ class Molecule : protected Pointers { int natoms; int nbonds,nangles,ndihedrals,nimpropers; - int ntypes; + int ntypes,nmolecules; int nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; int nibody,ndbody; @@ -41,7 +41,7 @@ class Molecule : protected Pointers { // 1 if attribute defined in file, 0 if not - int xflag,typeflag,qflag,radiusflag,rmassflag; + int xflag,typeflag,moleculeflag,qflag,radiusflag,rmassflag; int bondflag,angleflag,dihedralflag,improperflag; int nspecialflag,specialflag; int shakeflag,shakeflagflag,shakeatomflag,shaketypeflag; @@ -59,6 +59,7 @@ class Molecule : protected Pointers { double **x; // displacement of each atom from origin int *type; // type of each atom + tagint *molecule; // molecule of each atom double *q; // charge on each atom double *radius; // radius of each atom double *rmass; // mass of each atom @@ -131,6 +132,7 @@ class Molecule : protected Pointers { void read(int); void coords(char *); void types(char *); + void molecules(char *); void charges(char *); void diameters(char *); void masses(char *); From 9339bb085fc387583ac614c74d33051247c6ff78 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Mon, 2 Mar 2020 01:06:42 -0700 Subject: [PATCH 24/59] Update molecule.rst --- doc/src/molecule.rst | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index ba57aed2ca..67dc8a3dcb 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -15,9 +15,9 @@ Syntax * file1,file2,... = names of files containing molecule descriptions * zero or more keyword/value pairs may be appended after each file * keyword = *offset* or *toff* or *boff* or *aoff* or *doff* or *ioff* or *scale* - + .. parsed-literal:: - + *offset* values = Toff Boff Aoff Doff Ioff Toff = offset to add to atom types Boff = offset to add to bond types @@ -170,7 +170,7 @@ internally. These are the allowed section keywords for the body of the file. -* *Coords, Types, Charges, Diameters, Masses* = atom-property sections +* *Coords, Types, Molecules, Charges, Diameters, Masses* = atom-property sections * *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections * *Special Bond Counts, Special Bonds* = special neighbor info * *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info @@ -233,6 +233,16 @@ listed in order from 1 to Nlines, but LAMMPS does not check for this. ---------- +*Molecules* section: + +* one line per atom +* line syntax: ID molecule-ID +* molecule-ID = molecule ID of atom + + +---------- + + *Charges* section: * one line per atom From 0723bf3db7751eafa59dd6c3b02fa737fc892716 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 2 Mar 2020 13:32:05 -0700 Subject: [PATCH 25/59] setup issues with fix numdiff --- examples/numdiff/in.numdiff | 4 +-- src/fix_numdiff.cpp | 55 +++++++++++++++++++++++++++++-------- src/fix_numdiff.h | 3 ++ 3 files changed, 49 insertions(+), 13 deletions(-) diff --git a/examples/numdiff/in.numdiff b/examples/numdiff/in.numdiff index c42f80b94b..202e29279e 100644 --- a/examples/numdiff/in.numdiff +++ b/examples/numdiff/in.numdiff @@ -21,8 +21,8 @@ variable errx atom fx-f_numdiff[1] variable erry atom fy-f_numdiff[2] variable errz atom fz-f_numdiff[3] +write_dump all custom tmp.error f_numdiff[1] f_numdiff[2] f_numdiff[3] + dump forces all custom 200 force_error.dump v_errx v_erry v_errz thermo 200 run 2000 - - diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 75dbf738d5..06a8a65364 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -71,7 +71,13 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : numdiff_forces = NULL; temp_x = NULL; temp_f = NULL; - array_atom = NULL; + + // perform initial allocation of atom-based arrays + // zero numdiff_forces since dump may access it on timestep 0 + // zero numdiff_forces since a variable may access it before first run + + reallocate(); + force_clear(numdiff_forces); } /* ---------------------------------------------------------------------- */ @@ -127,6 +133,26 @@ void FixNumDiff::init() /* ---------------------------------------------------------------------- */ +void FixNumDiff::setup(int vflag) +{ + if (strstr(update->integrate_style,"verlet")) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa); + post_force_respa(vflag,ilevel_respa,0); + ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixNumDiff::min_setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + void FixNumDiff::post_force(int vflag) { if (update->ntimestep % nevery) return; @@ -159,16 +185,7 @@ void FixNumDiff::calculate_forces() // grow arrays if necessary - if (atom->nlocal + atom->nghost > maxatom) { - memory->destroy(numdiff_forces); - memory->destroy(temp_x); - memory->destroy(temp_f); - maxatom = atom->nmax; - memory->create(numdiff_forces,maxatom,3,"numdiff:numdiff_force"); - memory->create(temp_x,maxatom,3,"numdiff:temp_x"); - memory->create(temp_f,maxatom,3,"numdiff:temp_f"); - array_atom = numdiff_forces; - } + if (atom->nlocal + atom->nghost > maxatom) reallocate(); // store copy of current forces for owned and ghost atoms @@ -304,6 +321,22 @@ void FixNumDiff::force_clear(double **forces) if (nbytes) memset(&forces[0][0],0,3*nbytes); } +/* ---------------------------------------------------------------------- + reallocated local per-atoms arrays +------------------------------------------------------------------------- */ + +void FixNumDiff::reallocate() +{ + memory->destroy(numdiff_forces); + memory->destroy(temp_x); + memory->destroy(temp_f); + maxatom = atom->nmax; + memory->create(numdiff_forces,maxatom,3,"numdiff:numdiff_force"); + memory->create(temp_x,maxatom,3,"numdiff:temp_x"); + memory->create(temp_f,maxatom,3,"numdiff:temp_f"); + array_atom = numdiff_forces; +} + /* ---------------------------------------------------------------------- memory usage of local atom-based arrays ------------------------------------------------------------------------- */ diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index a1a3ba15a2..1d09de8e54 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -30,6 +30,8 @@ class FixNumDiff : public Fix { ~FixNumDiff(); int setmask(); void init(); + void setup(int); + void min_setup(int); void post_force(int); void post_force_respa(int, int, int); void min_post_force(int); @@ -55,6 +57,7 @@ private: void restore_atoms(int, int); double update_energy(); void force_clear(double **); + void reallocate(); }; } From b55a6b0fd171106bb561e3b4371073933943ce2f Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 3 Mar 2020 23:28:27 -0700 Subject: [PATCH 26/59] memory correction --- src/molecule.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/molecule.cpp b/src/molecule.cpp index df3c4da160..4616e67f1d 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1609,6 +1609,7 @@ void Molecule::deallocate() { memory->destroy(x); memory->destroy(type); + memory->destroy(molecule); memory->destroy(q); memory->destroy(radius); memory->destroy(rmass); From 968f44601cd546f9bd1fce871496b5926deb10fb Mon Sep 17 00:00:00 2001 From: Sievers Date: Wed, 4 Mar 2020 19:08:57 -0700 Subject: [PATCH 27/59] Updated doc page with delta info and simplified example --- doc/src/fix_numdiff.rst | 18 + examples/numdiff/argon.lmp | 886 ---------------------------------- examples/numdiff/ff-argon.lmp | 20 - examples/numdiff/in.numdiff | 14 +- 4 files changed, 27 insertions(+), 911 deletions(-) delete mode 100644 examples/numdiff/argon.lmp delete mode 100644 examples/numdiff/ff-argon.lmp diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst index 20d95cdf0a..2fe8d479e6 100644 --- a/doc/src/fix_numdiff.rst +++ b/doc/src/fix_numdiff.rst @@ -49,6 +49,24 @@ by two times *Delta*. .. note:: +It is important to choose a suitable value for delta, the magnitude of +atom displacements that are used to generate finite difference +approximations to the exact forces. For typical systems, a value in +the range 1e-xxx to 1e-yyy will probably work well. However, the +best value will depend on a multitude of factors including the LAMMPS +unit style, the stiffness of the interatomic potential,the +thermodynamic state of the material being probed, and so on. The only +way to be sure that you have made a good choice is to do a +sensitivity study on a representative atomic configuration, sweeping +over a wide range of values of delta. If delta is too small, the +output forces will vary erratically due to truncation effects. If +delta is increased beyond a certain point, the output forces will +start to vary smoothly with delta, due to growing contributions from +higher order derivatives. In between these two limits, the numerical +force values should be largely independent of delta. + +.. note:: + The cost of each energy evaluation is essentially the cost of an MD timestep. This invoking this fix once has a cost of 2N timesteps, where N is the total number of atoms in the system (assuming all atoms diff --git a/examples/numdiff/argon.lmp b/examples/numdiff/argon.lmp deleted file mode 100644 index 00214b4c54..0000000000 --- a/examples/numdiff/argon.lmp +++ /dev/null @@ -1,886 +0,0 @@ -LAMMPS description - - 864 atoms - 0 bonds - 0 angles - 0 dihedrals - 0 impropers - - 1 atom types - 0 bond types - 0 angle types - 0 dihedral types - 0 improper types - - - 0.0000000 32.146000 xlo xhi - 0.0000000 32.146000 ylo yhi - 0.0000000 32.146000 zlo zhi - - Atoms - - 1 1 1 0.0000000 0.0000000 2.6790000 2.6790000 - 2 2 1 0.0000000 0.0000000 2.6790000 8.0360000 - 3 3 1 0.0000000 0.0000000 2.6790000 13.3940000 - 4 4 1 0.0000000 0.0000000 2.6790000 18.7520000 - 5 5 1 0.0000000 0.0000000 2.6790000 24.1090000 - 6 6 1 0.0000000 0.0000000 2.6790000 29.4670000 - 7 7 1 0.0000000 0.0000000 8.0360000 2.6790000 - 8 8 1 0.0000000 0.0000000 8.0360000 8.0360000 - 9 9 1 0.0000000 0.0000000 8.0360000 13.3940000 - 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850 850 1 0.0000000 26.7880000 21.4310000 21.4310000 - 851 851 1 0.0000000 26.7880000 21.4310000 26.7880000 - 852 852 1 0.0000000 26.7880000 21.4310000 32.1460000 - 853 853 1 0.0000000 26.7880000 26.7880000 5.3580000 - 854 854 1 0.0000000 26.7880000 26.7880000 10.7150000 - 855 855 1 0.0000000 26.7880000 26.7880000 16.0730000 - 856 856 1 0.0000000 26.7880000 26.7880000 21.4310000 - 857 857 1 0.0000000 26.7880000 26.7880000 26.7880000 - 858 858 1 0.0000000 26.7880000 26.7880000 32.1460000 - 859 859 1 0.0000000 26.7880000 32.1460000 5.3580000 - 860 860 1 0.0000000 26.7880000 32.1460000 10.7150000 - 861 861 1 0.0000000 26.7880000 32.1460000 16.0730000 - 862 862 1 0.0000000 26.7880000 32.1460000 21.4310000 - 863 863 1 0.0000000 26.7880000 32.1460000 26.7880000 - 864 864 1 0.0000000 26.7880000 32.1460000 32.1460000 - diff --git a/examples/numdiff/ff-argon.lmp b/examples/numdiff/ff-argon.lmp deleted file mode 100644 index b6f7bc931a..0000000000 --- a/examples/numdiff/ff-argon.lmp +++ /dev/null @@ -1,20 +0,0 @@ -############################# -#Atoms types - mass - charge# -############################# -#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# - -variable Ar equal 1 - -############# -#Atom Masses# -############# - -mass ${Ar} 39.903 - -########################### -#Pair Potentials - Tersoff# -########################### - -pair_style lj/cubic -pair_coeff * * 0.0102701 3.42 - diff --git a/examples/numdiff/in.numdiff b/examples/numdiff/in.numdiff index 202e29279e..c626366a0f 100644 --- a/examples/numdiff/in.numdiff +++ b/examples/numdiff/in.numdiff @@ -1,15 +1,19 @@ # Numerical difference calculation of error in forces units metal -atom_style full +atom_style atomic -boundary p p p -read_data argon.lmp - -include ff-argon.lmp +lattice fcc 5.358000 +region box block 0 6 0 6 0 6 +create_box 1 box +create_atoms 1box +mass 1 39.903 velocity all create 10 2357 mom yes dist gaussian +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + neighbor 1 bin timestep 0.001 From 02bdccbae1adccdcd536d5de91341aad4989ddf8 Mon Sep 17 00:00:00 2001 From: Sievers Date: Wed, 4 Mar 2020 19:45:13 -0700 Subject: [PATCH 28/59] added yyy to false positives --- doc/utils/sphinx-config/false_positives.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 20f6781bf1..46af1049db 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3225,6 +3225,7 @@ Yukawa Yusof yx yy +yyy yz Zannoni zbl From ae045e4445f6b7dc47fb179296517ba71a98458a Mon Sep 17 00:00:00 2001 From: Sievers Date: Wed, 4 Mar 2020 19:48:12 -0700 Subject: [PATCH 29/59] indented note block in fix_num_diff.rst --- doc/src/fix_numdiff.rst | 40 ++++++++++++++++++++-------------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst index 2fe8d479e6..3d59a88ab4 100644 --- a/doc/src/fix_numdiff.rst +++ b/doc/src/fix_numdiff.rst @@ -49,29 +49,29 @@ by two times *Delta*. .. note:: -It is important to choose a suitable value for delta, the magnitude of -atom displacements that are used to generate finite difference -approximations to the exact forces. For typical systems, a value in -the range 1e-xxx to 1e-yyy will probably work well. However, the -best value will depend on a multitude of factors including the LAMMPS -unit style, the stiffness of the interatomic potential,the -thermodynamic state of the material being probed, and so on. The only -way to be sure that you have made a good choice is to do a -sensitivity study on a representative atomic configuration, sweeping -over a wide range of values of delta. If delta is too small, the -output forces will vary erratically due to truncation effects. If -delta is increased beyond a certain point, the output forces will -start to vary smoothly with delta, due to growing contributions from -higher order derivatives. In between these two limits, the numerical -force values should be largely independent of delta. + It is important to choose a suitable value for delta, the magnitude of + atom displacements that are used to generate finite difference + approximations to the exact forces. For typical systems, a value in + the range 1e-xxx to 1e-yyy will probably work well. However, the + best value will depend on a multitude of factors including the LAMMPS + unit style, the stiffness of the interatomic potential,the + thermodynamic state of the material being probed, and so on. The only + way to be sure that you have made a good choice is to do a + sensitivity study on a representative atomic configuration, sweeping + over a wide range of values of delta. If delta is too small, the + output forces will vary erratically due to truncation effects. If + delta is increased beyond a certain point, the output forces will + start to vary smoothly with delta, due to growing contributions from + higher order derivatives. In between these two limits, the numerical + force values should be largely independent of delta. .. note:: -The cost of each energy evaluation is essentially the cost of an MD -timestep. This invoking this fix once has a cost of 2N timesteps, -where N is the total number of atoms in the system (assuming all atoms -are included in the group). So this fix can be very expensive to use -for large systems. + The cost of each energy evaluation is essentially the cost of an MD + timestep. This invoking this fix once has a cost of 2N timesteps, + where N is the total number of atoms in the system (assuming all atoms + are included in the group). So this fix can be very expensive to use + for large systems. ---------- From 36ec95c2f5bae0a4e72c93ce0dbdfcbccdc90a54 Mon Sep 17 00:00:00 2001 From: Sievers Date: Thu, 5 Mar 2020 09:55:25 -0700 Subject: [PATCH 30/59] fixed typo in numdiff example input --- examples/numdiff/in.numdiff | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/numdiff/in.numdiff b/examples/numdiff/in.numdiff index c626366a0f..ac6c34cd52 100644 --- a/examples/numdiff/in.numdiff +++ b/examples/numdiff/in.numdiff @@ -6,7 +6,7 @@ atom_style atomic lattice fcc 5.358000 region box block 0 6 0 6 0 6 create_box 1 box -create_atoms 1box +create_atoms 1 box mass 1 39.903 velocity all create 10 2357 mom yes dist gaussian From e71d298f6502713e12375bde2ed387e405756892 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Fri, 6 Mar 2020 20:40:34 -0700 Subject: [PATCH 31/59] molecule template molecule IDs: error docs --- doc/src/Errors_messages.rst | 6 ++++++ src/molecule.h | 8 ++++++++ 2 files changed, 14 insertions(+) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index 4866de31c6..d4aca3f9aa 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -4729,6 +4729,12 @@ Doc page with :doc:`WARNING messages ` *Invalid Masses section in molecule file* Self-explanatory. +*Invalid molecule ID in molecule file* + Molecule ID must be a non-zero positive integer. + +*Invalid Molecules section in molecule file* + Self-explanatory. + *Invalid REAX atom type* There is a mis-match between LAMMPS atom types and the elements listed in the ReaxFF force field file. diff --git a/src/molecule.h b/src/molecule.h index bc696dab74..fac5202d9f 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -365,6 +365,14 @@ E: Invalid improper type in impropers section of molecule file Self-explanatory. +E: Invalid molecule ID in molecule file + +Molecule ID must be a non-zero positive integer. + +E: Invalid Molecules section in molecule file + +Self-explanatory. + E: Invalid Special Bond Counts section in molecule file Self-explanatory. From 5c003b8db2b73a0d3238609c7a7c60ae737380ae Mon Sep 17 00:00:00 2001 From: jrgissing Date: Fri, 6 Mar 2020 21:38:01 -0700 Subject: [PATCH 32/59] let create_atoms know about molecule template molecule IDs --- src/create_atoms.cpp | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 212a70f80a..0b2e1bd727 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -490,7 +490,13 @@ void CreateAtoms::command(int narg, char **arg) for (int i = 0; i < molcreate; i++) { if (tag) offset = tag[ilocal]-1; for (int m = 0; m < natoms; m++) { - if (molecule_flag) molecule[ilocal] = moloffset + i+1; + if (molecule_flag) { + if (onemol->moleculeflag) { + molecule[ilocal] = moloffset + i + onemol->molecule[m]; + } else { + molecule[ilocal] = moloffset + i+1; + } + } if (molecular == 2) { atom->molindex[ilocal] = 0; atom->molatom[ilocal] = m; From 1110124627529c43292db4dec0a714df648a7279 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Fri, 6 Mar 2020 22:04:16 -0700 Subject: [PATCH 33/59] let 'fix deposit' know about molecule template molecule IDs --- src/MISC/fix_deposit.cpp | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 5279b2df36..5befa19236 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -539,7 +539,13 @@ void FixDeposit::pre_exchange() n = atom->nlocal - 1; atom->tag[n] = maxtag_all + m+1; if (mode == MOLECULE) { - if (atom->molecule_flag) atom->molecule[n] = maxmol_all+1; + if (atom->molecule_flag) { + if (onemols[imol]->moleculeflag) { + atom->molecule[n] = maxmol_all + onemols[imol]->molecule[m]; + } else { + atom->molecule[n] = maxmol_all+1; + } + } if (atom->molecular == 2) { atom->molindex[n] = 0; atom->molatom[n] = m; From 21e4d925077b318a5d2c1bbbeff23f835ac97054 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Fri, 6 Mar 2020 22:49:23 -0700 Subject: [PATCH 34/59] another memory correction --- src/molecule.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 4616e67f1d..e19d024521 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -37,7 +37,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : - Pointers(lmp), id(NULL), x(NULL), type(NULL), q(NULL), radius(NULL), + Pointers(lmp), id(NULL), x(NULL), type(NULL), molecule(NULL), q(NULL), radius(NULL), rmass(NULL), num_bond(NULL), bond_type(NULL), bond_atom(NULL), num_angle(NULL), angle_type(NULL), angle_atom1(NULL), angle_atom2(NULL), angle_atom3(NULL), num_dihedral(NULL), dihedral_type(NULL), dihedral_atom1(NULL), From 337cee7b49ea12cf3b81c1a2664a8315bd0885eb Mon Sep 17 00:00:00 2001 From: jrgissing Date: Fri, 6 Mar 2020 22:51:42 -0700 Subject: [PATCH 35/59] add groups to molecule templates --- src/molecule.cpp | 61 ++++++++++++++++++++++++++++++++++++++++++++++-- src/molecule.h | 10 ++++++-- 2 files changed, 67 insertions(+), 4 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index e19d024521..c29343d4e5 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -46,7 +46,7 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : improper_atom3(NULL), improper_atom4(NULL), nspecial(NULL), special(NULL), shake_flag(NULL), shake_atom(NULL), shake_type(NULL), avec_body(NULL), ibodyparams(NULL), dbodyparams(NULL), dx(NULL), dxcom(NULL), dxbody(NULL), quat_external(NULL), - fp(NULL), count(NULL) + fp(NULL), count(NULL), groupmask(NULL) { me = comm->me; @@ -447,6 +447,9 @@ void Molecule::read(int flag) } else if (strstr(line,"impropers")) { nmatch = sscanf(line,"%d",&nimpropers); nwant = 1; + } else if (strstr(line,"groups")) { + nmatch = sscanf(line,"%d",&ngroups); + nwant = 1; } else if (strstr(line,"mass")) { massflag = 1; nmatch = sscanf(line,"%lg",&masstotal); @@ -523,6 +526,10 @@ void Molecule::read(int flag) moleculeflag = 1; if (flag) molecules(line); else skip_lines(natoms,line); + } else if (strcmp(keyword,"Groups") == 0) { + groupflag = 1; + if (flag) groups(line); + else skip_lines(ngroups,line); } else if (strcmp(keyword,"Charges") == 0) { qflag = 1; if (flag) charges(line); @@ -721,6 +728,35 @@ void Molecule::molecules(char *line) nmolecules = MAX(nmolecules,molecule[i]); } +/* ---------------------------------------------------------------------- + read groups from file +------------------------------------------------------------------------- */ + +void Molecule::groups(char *line) +{ + int n,m,atomID,nwords; + char **words = new char*[natoms+1]; + + for (int i = 0; i < ngroups; i++) { + readline(line); + nwords = parse(line,words,natoms+1); + if (nwords > natoms+1) + error->all(FLERR,"Invalid atom ID in Groups section of molecule file"); + n = strlen(words[0]) + 1; + groupnames[i] = new char[n]; + strcpy(groupnames[i],words[0]); + + for (m = 1; m < nwords; m++) { + atomID = atoi(words[m]); + if (atomID <= 0 || atomID > natoms) + error->all(FLERR,"Invalid atom ID in Groups section of molecule file"); + groupmask[i][atomID-1] = 1; + } + } + + delete [] words; +} + /* ---------------------------------------------------------------------- read charges from file ------------------------------------------------------------------------- */ @@ -1386,6 +1422,17 @@ void Molecule::body(int flag, int pflag, char *line) } } +/* ---------------------------------------------------------------------- + return group index if name matches existing group, -1 if no such group +------------------------------------------------------------------------- */ + +int Molecule::findgroup(const char *name) +{ + for (int igroup = 0; igroup < ngroups; igroup++) + if (groupnames[igroup] && strcmp(name,groupnames[igroup]) == 0) return igroup; + return -1; +} + /* ---------------------------------------------------------------------- error check molecule attributes and topology against system settings flag = 0, just check this molecule @@ -1466,7 +1513,7 @@ void Molecule::initialize() bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; maxspecial = 0; - xflag = typeflag = moleculeflag = qflag = radiusflag = rmassflag = 0; + xflag = typeflag = moleculeflag = groupflag = qflag = radiusflag = rmassflag = 0; bondflag = angleflag = dihedralflag = improperflag = 0; nspecialflag = specialflag = 0; shakeflag = shakeflagflag = shakeatomflag = shaketypeflag = 0; @@ -1522,6 +1569,10 @@ void Molecule::allocate() if (xflag) memory->create(x,natoms,3,"molecule:x"); if (typeflag) memory->create(type,natoms,"molecule:type"); if (moleculeflag) memory->create(molecule,natoms,"molecule:molecule"); + if (groupflag) groupnames = new char*[ngroups]; + if (groupflag) memory->create(groupmask,ngroups,natoms,"molecule:groupmask"); + for (int i = 0; i < ngroups; i++) + for (int j = 0; j < natoms; j++) groupmask[i][j] = 0; if (qflag) memory->create(q,natoms,"molecule:q"); if (radiusflag) memory->create(radius,natoms,"molecule:radius"); if (rmassflag) memory->create(rmass,natoms,"molecule:rmass"); @@ -1614,6 +1665,12 @@ void Molecule::deallocate() memory->destroy(radius); memory->destroy(rmass); + memory->destroy(groupmask); + if (groupflag) { + for (int i = 0; i < ngroups; i++) delete [] groupnames[i]; + delete [] groupnames; + } + memory->destroy(num_bond); memory->destroy(bond_type); memory->destroy(bond_atom); diff --git a/src/molecule.h b/src/molecule.h index fac5202d9f..03d7109829 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -30,10 +30,14 @@ class Molecule : protected Pointers { int natoms; int nbonds,nangles,ndihedrals,nimpropers; - int ntypes,nmolecules; + int ntypes,nmolecules,ngroups; int nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; int nibody,ndbody; + // group info + char **groupnames; + int **groupmask; // ngroups by natoms + // max bond,angle,etc per atom int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; @@ -41,7 +45,7 @@ class Molecule : protected Pointers { // 1 if attribute defined in file, 0 if not - int xflag,typeflag,moleculeflag,qflag,radiusflag,rmassflag; + int xflag,typeflag,moleculeflag,groupflag,qflag,radiusflag,rmassflag; int bondflag,angleflag,dihedralflag,improperflag; int nspecialflag,specialflag; int shakeflag,shakeflagflag,shakeatomflag,shaketypeflag; @@ -119,6 +123,7 @@ class Molecule : protected Pointers { void compute_mass(); void compute_com(); void compute_inertia(); + int findgroup(const char *); void check_attributes(int); private: @@ -133,6 +138,7 @@ class Molecule : protected Pointers { void coords(char *); void types(char *); void molecules(char *); + void groups(char *); void charges(char *); void diameters(char *); void masses(char *); From b77837e3b0c8f65d15609bc9ec14cbf210bf51e7 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sat, 7 Mar 2020 12:40:39 +0100 Subject: [PATCH 36/59] documentation file for the coul/slater styles --- pair_coul_slater.rst | 121 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 121 insertions(+) create mode 100644 pair_coul_slater.rst diff --git a/pair_coul_slater.rst b/pair_coul_slater.rst new file mode 100644 index 0000000000..026152167a --- /dev/null +++ b/pair_coul_slater.rst @@ -0,0 +1,121 @@ +.. index:: pair_style coul/slater + +pair_style coul/slater/cut command +============================ + +pair_style coul/slater/long command +================================ + +Syntax +"""""" + + +.. code-block:: LAMMPS + + pair_style coul/slater/cut lamda cutoff + pair_style coul/slater/long lamda cutoff + +lamda = decay length of the charge (distance units) +cutoff = cutoff (distance units) + +Examples +"""""""" + + +.. code-block:: LAMMPS + + pair_style coul/slater/cut 1.0 3.5 + pair_coeff * * + pair_coeff 2 2 2.5 + + pair_style coul/slater/long 1.0 12.0 + pair_coeff * * + pair_coeff 1 1 5.0 + +Description +""""""""""" + +Styles *coul/slater* compute electrostatic interactions in mesoscopic models +which employ potentials without explicit excluded-volume interactions. +The goal is to prevent artificial ionic pair formation by including a charge +distribution in the Coulomb potential, following the formulation of +:ref:`(Melchor) `: + +.. math:: + + E = & \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lamda} exp\left( -2r_{ij}/\lamda \right) \right) \right) \qquad r < r_c + + +where :math:`r_c` is the cutoff distance and :math:`\lamda` is the decay length of the charge. +C is the same Coulomb conversion factor as in the pair\_styles coul/cut and coul/long. In this way the Coulomb +interaction between ions is corrected at small distances r. +For the *coul/slater/cut* style, the potential energy for distances larger than the cutoff is zero, +while for the *coul/slater/long*, the long-range interactions are computed either by the Ewald or the PPPM technique. + +Phenomena that can be captured at a mesoscopic level using this type of electrostatic +interactions include the formation of polyelectrolyte-surfactant aggregates, +charge stabilization of colloidal suspensions, and the formation of +complexes driven by charged species in biological systems. :ref:`(Vaiwala) `. + +The cutoff distance is optional. If it is not used, +the default global value specified in the pair_style command is used. +For each pair of atom types, a specific cutoff distance can be defined via the :doc:`pair_coeff ` command as in the example +above, or in the data file or restart files read by the +:doc:`read_data ` or :doc:`read_restart ` +commands: + +* :math:`\r_c` (distance units) + +The global decay length of the charge (:math:`\lambda`) specified in the pair\_style command is used for all pairs. + + +---------- + + +**Mixing, shift, table, tail correction, restart, rRESPA info**\ : + +For atom type pairs I,J and I != J, the cutoff distance for the +*coul/slater* styles can be mixed. The default mix value is *geometric*\ . +See the "pair\_modify" command for details. + +The :doc:`pair_modify ` shift and table options are not relevant +for these pair styles. + +These pair styles do not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure. + +These pair styles write their information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need +to be specified in an input script that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*\ , *middle*\ , *outer* keywords. + +Restrictions +"""""""""""" + +The *coul/slater/long* style requires the long-range solvers included in the KSPACE package. + +These styles are part of the "USER-MISC" package. They are only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff `, :doc:`pair_style, hybrid/overlay `, :doc:`kspace_style ` + +**Default:** none + +---------- + + +.. _Melchor: + +**(Melchor)** González-Melchor, Mayoral, Velázquez, and Alejandre, J Chem Phys, 125, 224107 (2006). + +.. _Vaiwala: + +**(Vaiwala)** Vaiwala, Jadhav, and Thaokar, J Chem Phys, 146, 124904 (2017). + + From 21ae5ac5332c5f0763a41436270b79b0bc94e609 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 7 Mar 2020 20:03:33 -0700 Subject: [PATCH 37/59] groups in molecule templates: docs --- doc/src/Errors_messages.rst | 5 ++++- doc/src/molecule.rst | 15 +++++++++++++++ src/molecule.h | 4 ++++ 3 files changed, 23 insertions(+), 1 deletion(-) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index d4aca3f9aa..c9e0e02946 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -4732,7 +4732,7 @@ Doc page with :doc:`WARNING messages ` *Invalid molecule ID in molecule file* Molecule ID must be a non-zero positive integer. -*Invalid Molecules section in molecule file* +*Invalid Molecules section in molecule file* Self-explanatory. *Invalid REAX atom type* @@ -4801,6 +4801,9 @@ Doc page with :doc:`WARNING messages ` Atom IDs must be positive integers and within range of defined atoms. +*Invalid atom ID in Groups section of molecule file* + Self-explanatory. + *Invalid atom ID in Impropers section of data file* Atom IDs must be positive integers and within range of defined atoms. diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 67dc8a3dcb..f7c552aadf 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -148,6 +148,7 @@ appear if the value(s) are different than the default. * Na *angles* = # of angles Na in molecule, default = 0 * Nd *dihedrals* = # of dihedrals Nd in molecule, default = 0 * Ni *impropers* = # of impropers Ni in molecule, default = 0 +* Ng *groups* = # of groups in molecule, default = 0 * Mtotal *mass* = total mass of molecule * Xc Yc Zc *com* = coordinates of center-of-mass of molecule * Ixx Iyy Izz Ixy Ixz Iyz *inertia* = 6 components of inertia tensor of molecule @@ -243,6 +244,20 @@ listed in order from 1 to Nlines, but LAMMPS does not check for this. ---------- +*Groups* section: + +* one line per group +* line syntax: ID a b c d ... +* a,b,c,d,... = IDs of atoms in group + +The ID of a group can only contain alphanumeric characters and +underscores. The atom IDs should be values from 1 to Natoms, where +Natoms = # of atoms in the molecule. + + +---------- + + *Charges* section: * one line per atom diff --git a/src/molecule.h b/src/molecule.h index 03d7109829..cc4589860c 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -379,6 +379,10 @@ E: Invalid Molecules section in molecule file Self-explanatory. +E: Invalid atom ID in Groups section of molecule file + +Self-explanatory. + E: Invalid Special Bond Counts section in molecule file Self-explanatory. From 2304cdd30df2c03ce5d45cb0d532eb23b92cdeac Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 7 Mar 2020 21:58:47 -0700 Subject: [PATCH 38/59] let fix pour know about molecule template molecule IDs --- src/GRANULAR/fix_pour.cpp | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 2255f64eb2..e04faa783b 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -632,7 +632,13 @@ void FixPour::pre_exchange() int n = atom->nlocal - 1; atom->tag[n] = maxtag_all + m+1; if (mode == MOLECULE) { - if (atom->molecule_flag) atom->molecule[n] = maxmol_all+1; + if (atom->molecule_flag) { + if (onemols[imol]->moleculeflag) { + atom->molecule[n] = maxmol_all + onemols[imol]->molecule[m]; + } else { + atom->molecule[n] = maxmol_all+1; + } + } if (atom->molecular == 2) { atom->molindex[n] = 0; atom->molatom[n] = m; From d717eeba661aca17cb602f7b3fa3c9bcd3cf1a3b Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 7 Mar 2020 22:57:44 -0700 Subject: [PATCH 39/59] Update molecule.rst --- doc/src/molecule.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index f7c552aadf..aed2a669aa 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -171,7 +171,7 @@ internally. These are the allowed section keywords for the body of the file. -* *Coords, Types, Molecules, Charges, Diameters, Masses* = atom-property sections +* *Coords, Types, Molecules, Groups, Charges, Diameters, Masses* = atom-property sections * *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections * *Special Bond Counts, Special Bonds* = special neighbor info * *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info From 73186e4d26cf65d4f39fa152b06095d012e34abd Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sun, 8 Mar 2020 16:06:49 -0600 Subject: [PATCH 40/59] correction to molecule-ID-increment logic --- src/GRANULAR/fix_pour.cpp | 8 +++++++- src/MISC/fix_deposit.cpp | 8 +++++++- src/create_atoms.cpp | 11 +++++++++-- 3 files changed, 23 insertions(+), 4 deletions(-) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index e04faa783b..25806a1ac8 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -672,7 +672,13 @@ void FixPour::pre_exchange() fixshake->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat); maxtag_all += natom; - if (mode == MOLECULE && atom->molecule_flag) maxmol_all++; + if (mode == MOLECULE && atom->molecule_flag) { + if (onemols[imol]->moleculeflag) { + maxmol_all += onemols[imol]->nmolecules; + } else { + maxmol_all++; + } + } } // warn if not successful with all insertions b/c too many attempts diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 5befa19236..d2da7cb9da 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -609,7 +609,13 @@ void FixDeposit::pre_exchange() maxtag_all += natom; if (maxtag_all >= MAXTAGINT) error->all(FLERR,"New atom IDs exceed maximum allowed ID"); - if (mode == MOLECULE && atom->molecule_flag) maxmol_all++; + if (mode == MOLECULE && atom->molecule_flag) { + if (onemols[imol]->moleculeflag) { + maxmol_all += onemols[imol]->nmolecules; + } else { + maxmol_all++; + } + } if (atom->map_style) { atom->map_init(); atom->map_set(); diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 0b2e1bd727..5325b8b9b1 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -492,9 +492,9 @@ void CreateAtoms::command(int narg, char **arg) for (int m = 0; m < natoms; m++) { if (molecule_flag) { if (onemol->moleculeflag) { - molecule[ilocal] = moloffset + i + onemol->molecule[m]; + molecule[ilocal] = moloffset + onemol->molecule[m]; } else { - molecule[ilocal] = moloffset + i+1; + molecule[ilocal] = moloffset + 1; } } if (molecular == 2) { @@ -530,6 +530,13 @@ void CreateAtoms::command(int narg, char **arg) } ilocal++; } + if (molecule_flag) { + if (onemol->moleculeflag) { + moloffset += onemol->nmolecules; + } else { + moloffset++; + } + } } // perform irregular comm to migrate atoms to new owning procs From 903e33d86e47c79b7a624d148f49ec5d4bed3299 Mon Sep 17 00:00:00 2001 From: Sievers Date: Mon, 9 Mar 2020 10:33:04 -0600 Subject: [PATCH 41/59] Added atom map into example, enforce atom map added to fix_numdiff, added error statement to fix_numdiff.h --- examples/numdiff/in.numdiff | 1 + src/fix_numdiff.cpp | 3 +++ src/fix_numdiff.h | 4 ++++ 3 files changed, 8 insertions(+) diff --git a/examples/numdiff/in.numdiff b/examples/numdiff/in.numdiff index ac6c34cd52..6c4f99a3be 100644 --- a/examples/numdiff/in.numdiff +++ b/examples/numdiff/in.numdiff @@ -3,6 +3,7 @@ units metal atom_style atomic +atom_modify map yes lattice fcc 5.358000 region box block 0 6 0 6 0 6 create_box 1 box diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 06a8a65364..210d533afd 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -72,6 +72,9 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : temp_x = NULL; temp_f = NULL; + if (atom->map_style == 0) + error->all(FLERR,"Fix_numdiff requires an atom map, see atom_modify"); + // perform initial allocation of atom-based arrays // zero numdiff_forces since dump may access it on timestep 0 // zero numdiff_forces since a variable may access it before first run diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index 1d09de8e54..d339426289 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -73,6 +73,10 @@ 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: Fix_numdiff requires an atom map, see atom_modify + +Self-explanatory. + E: Compute ID for fix numdiff does not exist Self-explanatory. From 3092ee89d3262cd780e873a1e5a791f435f06eec Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 09:55:04 +0100 Subject: [PATCH 42/59] Update Commands_pair.rst --- doc/src/Commands_pair.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 28f50bfd8e..1e040ae191 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -73,6 +73,8 @@ OPT. * :doc:`coul/long/cs (g) ` * :doc:`coul/long/soft (o) ` * :doc:`coul/msm (o) ` + * :doc:`coul/slater/cut ` + * :doc:`coul/slater/long ` * :doc:`coul/shield ` * :doc:`coul/streitz ` * :doc:`coul/wolf (ko) ` From 6fb84eba329c6b7e94a7fb0b3b7f0387a1b29e43 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 10:47:54 +0100 Subject: [PATCH 43/59] Update false_positives.txt --- doc/utils/sphinx-config/false_positives.txt | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index bd44de0761..3cfae98b33 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1023,6 +1023,7 @@ Gmask gneb GNEB Goldfarb +González-Melchor googlemail Gordan GPa @@ -1285,6 +1286,7 @@ Izvekov izz Izz Jacobsen +Jadhav jagreat Jalalvand james @@ -1653,6 +1655,7 @@ maxwell Maxwellian maxX Mayergoyz +Mayoral mbt Mbytes MBytes @@ -1681,6 +1684,7 @@ mediumvioletred Mees Mehl Mei +Melchor Meloni Melrose Mem @@ -2819,6 +2823,7 @@ tfmc tfMC th Thakkar +Thaokar thb thei Theodorou @@ -3011,6 +3016,7 @@ uwo Uzdin vacf Vaid +Vaiwala valent Valeriu valgrind @@ -3039,6 +3045,7 @@ Vectorization vectorized Vegt vel +Velázquez Verlag verlet Verlet From 7959e3ff8145a09e16d63fb8cebb262149a1f143 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 11:26:52 +0100 Subject: [PATCH 44/59] Move rst file to the correct location --- pair_coul_slater.rst => doc/src/pair_coul_slater.rst | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename pair_coul_slater.rst => doc/src/pair_coul_slater.rst (100%) diff --git a/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst similarity index 100% rename from pair_coul_slater.rst rename to doc/src/pair_coul_slater.rst From 4f917fff437545d2739ab2ff5da2317955b91105 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 11:51:17 +0100 Subject: [PATCH 45/59] increase the Title underline --- doc/src/pair_coul_slater.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst index 026152167a..793d0ec649 100644 --- a/doc/src/pair_coul_slater.rst +++ b/doc/src/pair_coul_slater.rst @@ -1,10 +1,10 @@ .. index:: pair_style coul/slater pair_style coul/slater/cut command -============================ +================================== pair_style coul/slater/long command -================================ +=================================== Syntax """""" From 35a63e21a08e78c184cda607bf3fb9aab9b84e95 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 14:34:40 +0100 Subject: [PATCH 46/59] Update pair_coul_slater.rst --- doc/src/pair_coul_slater.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst index 793d0ec649..228c536c87 100644 --- a/doc/src/pair_coul_slater.rst +++ b/doc/src/pair_coul_slater.rst @@ -43,7 +43,7 @@ distribution in the Coulomb potential, following the formulation of .. math:: - E = & \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lamda} exp\left( -2r_{ij}/\lamda \right) \right) \right) \qquad r < r_c + E = \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lamda} exp\left( -2r_{ij}/\lamda \right) \right) \right) \qquad r < r_c where :math:`r_c` is the cutoff distance and :math:`\lamda` is the decay length of the charge. From 866899da21f9fd29c784c267cadc7943014d845b Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 15:18:04 +0100 Subject: [PATCH 47/59] correct spelling error in equation --- doc/src/pair_coul_slater.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst index 228c536c87..7432f862c6 100644 --- a/doc/src/pair_coul_slater.rst +++ b/doc/src/pair_coul_slater.rst @@ -43,7 +43,7 @@ distribution in the Coulomb potential, following the formulation of .. math:: - E = \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lamda} exp\left( -2r_{ij}/\lamda \right) \right) \right) \qquad r < r_c + E = \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lambda} exp\left( -2r_{ij}/\lambda \right) \right) \right) \qquad r < r_c where :math:`r_c` is the cutoff distance and :math:`\lamda` is the decay length of the charge. From 8332afd2b24f9838a615af378d82040473736409 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 15:27:51 +0100 Subject: [PATCH 48/59] one more spelling error --- doc/src/pair_coul_slater.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst index 7432f862c6..4ff6a91e5e 100644 --- a/doc/src/pair_coul_slater.rst +++ b/doc/src/pair_coul_slater.rst @@ -46,7 +46,7 @@ distribution in the Coulomb potential, following the formulation of E = \frac{Cq_iq_j}{\epsilon r} \left( 1- \left( 1 + \frac{r_{ij}}{\lambda} exp\left( -2r_{ij}/\lambda \right) \right) \right) \qquad r < r_c -where :math:`r_c` is the cutoff distance and :math:`\lamda` is the decay length of the charge. +where :math:`r_c` is the cutoff distance and :math:`\lambda` is the decay length of the charge. C is the same Coulomb conversion factor as in the pair\_styles coul/cut and coul/long. In this way the Coulomb interaction between ions is corrected at small distances r. For the *coul/slater/cut* style, the potential energy for distances larger than the cutoff is zero, From b477d8920bbbf100eca133baced88473ccd08798 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 15:42:32 +0100 Subject: [PATCH 49/59] Update pair_coul_slater.rst --- doc/src/pair_coul_slater.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst index 4ff6a91e5e..8ef0b897f5 100644 --- a/doc/src/pair_coul_slater.rst +++ b/doc/src/pair_coul_slater.rst @@ -64,7 +64,7 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* :math:`\r_c` (distance units) +* :math:`r_c` (distance units) The global decay length of the charge (:math:`\lambda`) specified in the pair\_style command is used for all pairs. From f73e21f2ca744ce622893f17ebf5fca3e8a21910 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 16:05:25 +0100 Subject: [PATCH 50/59] 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 3cfae98b33..6b1bf81b9b 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2250,6 +2250,7 @@ polyA polybond polydisperse polydispersity +polyelectrolyte polyhedra popen Popov @@ -2760,6 +2761,7 @@ superset supersphere Supinski Surblys +surfactant surfactants Suter Sutmann From 30e997df691eff1b4fb90963591aa60d7cff3405 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 16:20:42 +0100 Subject: [PATCH 51/59] Update false_positives.txt --- doc/utils/sphinx-config/false_positives.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 6b1bf81b9b..503f3c634f 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1023,7 +1023,7 @@ Gmask gneb GNEB Goldfarb -González-Melchor +Gonzalez-Melchor googlemail Gordan GPa From be037e222c94d83d55b3bc93d86a09beca21f66b Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 16:21:15 +0100 Subject: [PATCH 52/59] Update pair_coul_slater.rst --- doc/src/pair_coul_slater.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst index 8ef0b897f5..ce1dafba23 100644 --- a/doc/src/pair_coul_slater.rst +++ b/doc/src/pair_coul_slater.rst @@ -112,7 +112,7 @@ Related commands .. _Melchor: -**(Melchor)** González-Melchor, Mayoral, Velázquez, and Alejandre, J Chem Phys, 125, 224107 (2006). +**(Melchor)** Gonzalez-Melchor, Mayoral, Velázquez, and Alejandre, J Chem Phys, 125, 224107 (2006). .. _Vaiwala: From da2e6b238925d6c6329bd10395b81ef7b9013d90 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 10 Mar 2020 21:55:17 +0100 Subject: [PATCH 53/59] small cleaning --- src/USER-MISC/pair_coul_slater_cut.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-MISC/pair_coul_slater_cut.cpp b/src/USER-MISC/pair_coul_slater_cut.cpp index 7d7e727d0d..33363b869a 100644 --- a/src/USER-MISC/pair_coul_slater_cut.cpp +++ b/src/USER-MISC/pair_coul_slater_cut.cpp @@ -103,7 +103,7 @@ void PairCoulSlaterCut::compute(int eflag, int vflag) } if (eflag) ecoul = factor_coul * qqrd2e * - scale[itype][jtype] * qtmp*q[j] * rinv * + scale[itype][jtype] * qtmp*q[j] * rinv * (1 - (1 + r/lamda)*exp(-2*r/lamda)); if (evflag) ev_tally(i,j,nlocal,newton_pair, From 7dafec1700ee0439a40cbb6cc40b7a0e8170048f Mon Sep 17 00:00:00 2001 From: Sievers Date: Tue, 10 Mar 2020 16:12:02 -0600 Subject: [PATCH 54/59] Removed misleading doc information and included errors --- doc/src/Errors_messages.rst | 11 +++++++++++ doc/src/fix_numdiff.rst | 4 ++-- src/fix_numdiff.cpp | 2 +- src/fix_numdiff.h | 10 ++++++++-- 4 files changed, 22 insertions(+), 5 deletions(-) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index da2260bcbf..ec778a0b88 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -1941,6 +1941,9 @@ Doc page with :doc:`WARNING messages ` *Compute ID for fix ave/time does not exist* Self-explanatory. +*Compute ID for fix numdiff does not exist* + Self-explanatory. + *Compute ID for fix store/state does not exist* Self-explanatory. @@ -3779,6 +3782,14 @@ Doc page with :doc:`WARNING messages ` Self-explanatory. The change in the box tilt is too extreme on a short timescale. +*Fix numdiff requires an atom map, see atom_modify* + Self-explanatory. Efficient loop over all atoms for numerical + difference requires an atom map. + +*Fix numdiff requires consecutive atom IDs* + Self-explanatory. Efficient loop over all atoms for numerical + difference requires consecutive atom IDs. + *Fix nve/asphere requires extended particles* This fix can only be used for particles with a shape setting. diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst index 3d59a88ab4..8d27346ec8 100644 --- a/doc/src/fix_numdiff.rst +++ b/doc/src/fix_numdiff.rst @@ -53,8 +53,8 @@ by two times *Delta*. atom displacements that are used to generate finite difference approximations to the exact forces. For typical systems, a value in the range 1e-xxx to 1e-yyy will probably work well. However, the - best value will depend on a multitude of factors including the LAMMPS - unit style, the stiffness of the interatomic potential,the + best value will depend on a multitude of factors including + the stiffness of the interatomic potential,the thermodynamic state of the material being probed, and so on. The only way to be sure that you have made a good choice is to do a sensitivity study on a representative atomic configuration, sweeping diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 210d533afd..91746204d3 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -73,7 +73,7 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : temp_f = NULL; if (atom->map_style == 0) - error->all(FLERR,"Fix_numdiff requires an atom map, see atom_modify"); + error->all(FLERR,"Fix numdiff requires an atom map, see atom_modify"); // perform initial allocation of atom-based arrays // zero numdiff_forces since dump may access it on timestep 0 diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index d339426289..e4a2d06afd 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -73,9 +73,15 @@ 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: Fix_numdiff requires an atom map, see atom_modify +E: Fix numdiff requires an atom map, see atom_modify -Self-explanatory. +Self-explanatory. Efficient loop over all atoms for numerical difference +requires an atom map. + +E: Fix numdiff requires consecutive atom IDs + +Self-explanatory. Efficient loop over all atoms for numerical difference +requires consecutive atom IDs. E: Compute ID for fix numdiff does not exist From b4919756d47a28c35e060a5e957d9c507db99889 Mon Sep 17 00:00:00 2001 From: Sievers Date: Tue, 10 Mar 2020 16:58:47 -0600 Subject: [PATCH 55/59] Fixed up delta note --- doc/src/fix_numdiff.rst | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst index 8d27346ec8..c538bb618c 100644 --- a/doc/src/fix_numdiff.rst +++ b/doc/src/fix_numdiff.rst @@ -52,18 +52,19 @@ by two times *Delta*. It is important to choose a suitable value for delta, the magnitude of atom displacements that are used to generate finite difference approximations to the exact forces. For typical systems, a value in - the range 1e-xxx to 1e-yyy will probably work well. However, the - best value will depend on a multitude of factors including - the stiffness of the interatomic potential,the - thermodynamic state of the material being probed, and so on. The only - way to be sure that you have made a good choice is to do a - sensitivity study on a representative atomic configuration, sweeping - over a wide range of values of delta. If delta is too small, the - output forces will vary erratically due to truncation effects. If - delta is increased beyond a certain point, the output forces will - start to vary smoothly with delta, due to growing contributions from - higher order derivatives. In between these two limits, the numerical - force values should be largely independent of delta. + the range of 1 part in 1e4 to 1e5 of the typical separation distance + between atoms in the liquid or solid state will be sufficient. + However, the best value will depend on a multitude of factors + including the stiffness of the interatomic potential, the thermodynamic + state of the material being probed, and so on. The only way to be sure + that you have made a good choice is to do a sensitivity study on a + representative atomic configuration, sweeping over a wide range of + values of delta. If delta is too small, the output forces will vary + erratically due to truncation effects. If delta is increased beyond a + certain point, the output forces will start to vary smoothly with + delta, due to growing contributions from higher order derivatives. In + between these two limits, the numerical force values should be largely + independent of delta. .. note:: From 43a6c13f01e2dbcfd8999c3247a1bf0f3399e1bb Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 10 Mar 2020 21:11:34 -0600 Subject: [PATCH 56/59] change 'groups' to 'fragments' --- doc/src/Errors_messages.rst | 2 +- doc/src/molecule.rst | 13 +++++---- src/molecule.cpp | 56 ++++++++++++++++++------------------- src/molecule.h | 16 +++++------ 4 files changed, 44 insertions(+), 43 deletions(-) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index c9e0e02946..a7938d2b6c 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -4801,7 +4801,7 @@ Doc page with :doc:`WARNING messages ` Atom IDs must be positive integers and within range of defined atoms. -*Invalid atom ID in Groups section of molecule file* +*Invalid atom ID in Fragments section of molecule file* Self-explanatory. *Invalid atom ID in Impropers section of data file* diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index aed2a669aa..3ee5c293ea 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -64,6 +64,7 @@ templates include: * :doc:`fix rigid/small ` * :doc:`fix shake ` * :doc:`fix gcmc ` +* :doc:`fix bond/react ` * :doc:`create_atoms ` * :doc:`atom_style template ` @@ -148,7 +149,7 @@ appear if the value(s) are different than the default. * Na *angles* = # of angles Na in molecule, default = 0 * Nd *dihedrals* = # of dihedrals Nd in molecule, default = 0 * Ni *impropers* = # of impropers Ni in molecule, default = 0 -* Ng *groups* = # of groups in molecule, default = 0 +* Nf *fragments* = # of fragments in molecule, default = 0 * Mtotal *mass* = total mass of molecule * Xc Yc Zc *com* = coordinates of center-of-mass of molecule * Ixx Iyy Izz Ixy Ixz Iyz *inertia* = 6 components of inertia tensor of molecule @@ -171,7 +172,7 @@ internally. These are the allowed section keywords for the body of the file. -* *Coords, Types, Molecules, Groups, Charges, Diameters, Masses* = atom-property sections +* *Coords, Types, Molecules, Fragments, Charges, Diameters, Masses* = atom-property sections * *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections * *Special Bond Counts, Special Bonds* = special neighbor info * *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info @@ -244,13 +245,13 @@ listed in order from 1 to Nlines, but LAMMPS does not check for this. ---------- -*Groups* section: +*Fragments* section: -* one line per group +* one line per fragment * line syntax: ID a b c d ... -* a,b,c,d,... = IDs of atoms in group +* a,b,c,d,... = IDs of atoms in fragment -The ID of a group can only contain alphanumeric characters and +The ID of a fragment can only contain alphanumeric characters and underscores. The atom IDs should be values from 1 to Natoms, where Natoms = # of atoms in the molecule. diff --git a/src/molecule.cpp b/src/molecule.cpp index c29343d4e5..a8bf469a4a 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -46,7 +46,7 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : improper_atom3(NULL), improper_atom4(NULL), nspecial(NULL), special(NULL), shake_flag(NULL), shake_atom(NULL), shake_type(NULL), avec_body(NULL), ibodyparams(NULL), dbodyparams(NULL), dx(NULL), dxcom(NULL), dxbody(NULL), quat_external(NULL), - fp(NULL), count(NULL), groupmask(NULL) + fp(NULL), count(NULL), fragmentmask(NULL) { me = comm->me; @@ -447,8 +447,8 @@ void Molecule::read(int flag) } else if (strstr(line,"impropers")) { nmatch = sscanf(line,"%d",&nimpropers); nwant = 1; - } else if (strstr(line,"groups")) { - nmatch = sscanf(line,"%d",&ngroups); + } else if (strstr(line,"fragments")) { + nmatch = sscanf(line,"%d",&nfragments); nwant = 1; } else if (strstr(line,"mass")) { massflag = 1; @@ -526,10 +526,10 @@ void Molecule::read(int flag) moleculeflag = 1; if (flag) molecules(line); else skip_lines(natoms,line); - } else if (strcmp(keyword,"Groups") == 0) { - groupflag = 1; - if (flag) groups(line); - else skip_lines(ngroups,line); + } else if (strcmp(keyword,"Fragments") == 0) { + fragmentflag = 1; + if (flag) fragments(line); + else skip_lines(nfragments,line); } else if (strcmp(keyword,"Charges") == 0) { qflag = 1; if (flag) charges(line); @@ -729,28 +729,28 @@ void Molecule::molecules(char *line) } /* ---------------------------------------------------------------------- - read groups from file + read fragments from file ------------------------------------------------------------------------- */ -void Molecule::groups(char *line) +void Molecule::fragments(char *line) { int n,m,atomID,nwords; char **words = new char*[natoms+1]; - for (int i = 0; i < ngroups; i++) { + for (int i = 0; i < nfragments; i++) { readline(line); nwords = parse(line,words,natoms+1); if (nwords > natoms+1) - error->all(FLERR,"Invalid atom ID in Groups section of molecule file"); + error->all(FLERR,"Invalid atom ID in Fragments section of molecule file"); n = strlen(words[0]) + 1; - groupnames[i] = new char[n]; - strcpy(groupnames[i],words[0]); + fragmentnames[i] = new char[n]; + strcpy(fragmentnames[i],words[0]); for (m = 1; m < nwords; m++) { atomID = atoi(words[m]); if (atomID <= 0 || atomID > natoms) - error->all(FLERR,"Invalid atom ID in Groups section of molecule file"); - groupmask[i][atomID-1] = 1; + error->all(FLERR,"Invalid atom ID in Fragments section of molecule file"); + fragmentmask[i][atomID-1] = 1; } } @@ -1423,13 +1423,13 @@ void Molecule::body(int flag, int pflag, char *line) } /* ---------------------------------------------------------------------- - return group index if name matches existing group, -1 if no such group + return fragment index if name matches existing fragment, -1 if no such fragment ------------------------------------------------------------------------- */ -int Molecule::findgroup(const char *name) +int Molecule::findfragment(const char *name) { - for (int igroup = 0; igroup < ngroups; igroup++) - if (groupnames[igroup] && strcmp(name,groupnames[igroup]) == 0) return igroup; + for (int i = 0; i < nfragments; i++) + if (fragmentnames[i] && strcmp(name,fragmentnames[i]) == 0) return i; return -1; } @@ -1513,7 +1513,7 @@ void Molecule::initialize() bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; maxspecial = 0; - xflag = typeflag = moleculeflag = groupflag = qflag = radiusflag = rmassflag = 0; + xflag = typeflag = moleculeflag = fragmentflag = qflag = radiusflag = rmassflag = 0; bondflag = angleflag = dihedralflag = improperflag = 0; nspecialflag = specialflag = 0; shakeflag = shakeflagflag = shakeatomflag = shaketypeflag = 0; @@ -1569,10 +1569,10 @@ void Molecule::allocate() if (xflag) memory->create(x,natoms,3,"molecule:x"); if (typeflag) memory->create(type,natoms,"molecule:type"); if (moleculeflag) memory->create(molecule,natoms,"molecule:molecule"); - if (groupflag) groupnames = new char*[ngroups]; - if (groupflag) memory->create(groupmask,ngroups,natoms,"molecule:groupmask"); - for (int i = 0; i < ngroups; i++) - for (int j = 0; j < natoms; j++) groupmask[i][j] = 0; + if (fragmentflag) fragmentnames = new char*[nfragments]; + if (fragmentflag) memory->create(fragmentmask,nfragments,natoms,"molecule:fragmentmask"); + for (int i = 0; i < nfragments; i++) + for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0; if (qflag) memory->create(q,natoms,"molecule:q"); if (radiusflag) memory->create(radius,natoms,"molecule:radius"); if (rmassflag) memory->create(rmass,natoms,"molecule:rmass"); @@ -1665,10 +1665,10 @@ void Molecule::deallocate() memory->destroy(radius); memory->destroy(rmass); - memory->destroy(groupmask); - if (groupflag) { - for (int i = 0; i < ngroups; i++) delete [] groupnames[i]; - delete [] groupnames; + memory->destroy(fragmentmask); + if (fragmentflag) { + for (int i = 0; i < nfragments; i++) delete [] fragmentnames[i]; + delete [] fragmentnames; } memory->destroy(num_bond); diff --git a/src/molecule.h b/src/molecule.h index cc4589860c..757eb3415c 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -30,13 +30,13 @@ class Molecule : protected Pointers { int natoms; int nbonds,nangles,ndihedrals,nimpropers; - int ntypes,nmolecules,ngroups; + int ntypes,nmolecules,nfragments; int nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; int nibody,ndbody; - // group info - char **groupnames; - int **groupmask; // ngroups by natoms + // fragment info + char **fragmentnames; + int **fragmentmask; // nfragments by natoms // max bond,angle,etc per atom @@ -45,7 +45,7 @@ class Molecule : protected Pointers { // 1 if attribute defined in file, 0 if not - int xflag,typeflag,moleculeflag,groupflag,qflag,radiusflag,rmassflag; + int xflag,typeflag,moleculeflag,fragmentflag,qflag,radiusflag,rmassflag; int bondflag,angleflag,dihedralflag,improperflag; int nspecialflag,specialflag; int shakeflag,shakeflagflag,shakeatomflag,shaketypeflag; @@ -123,7 +123,7 @@ class Molecule : protected Pointers { void compute_mass(); void compute_com(); void compute_inertia(); - int findgroup(const char *); + int findfragment(const char *); void check_attributes(int); private: @@ -138,7 +138,7 @@ class Molecule : protected Pointers { void coords(char *); void types(char *); void molecules(char *); - void groups(char *); + void fragments(char *); void charges(char *); void diameters(char *); void masses(char *); @@ -379,7 +379,7 @@ E: Invalid Molecules section in molecule file Self-explanatory. -E: Invalid atom ID in Groups section of molecule file +E: Invalid atom ID in Fragments section of molecule file Self-explanatory. From 72b70a041df9e6ea7f85ff2cfa1860f0799d5096 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Mar 2020 23:04:02 -0400 Subject: [PATCH 57/59] small tweaks to align fix numdiff with the rest of the manual --- doc/src/fix_numdiff.rst | 26 ++++++++++---------------- 1 file changed, 10 insertions(+), 16 deletions(-) diff --git a/doc/src/fix_numdiff.rst b/doc/src/fix_numdiff.rst index c538bb618c..f0c5969a12 100644 --- a/doc/src/fix_numdiff.rst +++ b/doc/src/fix_numdiff.rst @@ -6,22 +6,19 @@ fix numdiff command Syntax """""" - .. parsed-literal:: - fix ID group-ID numdiff Nevery Delta + fix ID group-ID numdiff Nevery delta * ID, group-ID are documented in :doc:`fix ` command * numdiff = style name of this fix command * Nevery = calculate force by finite difference every this many timesteps -* Delta = finite difference displacement length (distance units) - +* delta = finite difference displacement length (distance units) Examples """""""" - -.. parsed-literal:: +.. code-block:: LAMMPS fix 1 all numdiff 1 0.0001 fix 1 all numdiff 10 1e-6 @@ -40,12 +37,12 @@ have their averages computed. Results are set to 0.0 for atoms not in the group. This fix performs a loop over all atoms (in the group). For each atom -and each component of force it adds *Delta* to the position, and +and each component of force it adds *delta* to the position, and computes the new energy of the entire system. It then subtracts -*Delta* from the original position and again computes the new energy +*delta* from the original position and again computes the new energy of the system. It then restores the original position. That component of force is calculated as the difference in energy divided -by two times *Delta*. +by two times *delta*. .. note:: @@ -76,18 +73,15 @@ by two times *Delta*. ---------- - -The *Nevery*\ argument specifies on what timesteps the force will +The *Nevery* argument specifies on what timesteps the force will be used calculated by finite difference. -The *Delta*\ argument specifies the positional displacement each +The *delta* argument specifies the positional displacement each atom will undergo. - ---------- - -**Restart, fix\_modify, output, run start/stop, minimize info:** +**Restart, fix_modify, output, run start/stop, minimize info:** No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options are @@ -97,7 +91,7 @@ This fix produces a per-atom array which can be accessed by various :doc:`output commands `, which stores the components of the force on each atom as calculated by finite difference. The per-atom values can only be accessed on timesteps that are multiples -of *Nfreq* since that is when the finite difference forces are +of *Nevery* since that is when the finite difference forces are calculated. No parameter of this fix can be used with the *start/stop* keywords of From 060e4ff346a2d68bd7518b4d9898853895aa26a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Mar 2020 23:09:43 -0400 Subject: [PATCH 58/59] integrate fix numdiff into manual and remove bogus false positive from spellcheck --- doc/src/Commands_fix.rst | 1 + doc/src/fix.rst | 1 + doc/utils/sphinx-config/false_positives.txt | 1 - 3 files changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 0ee7381617..ce7cade0f6 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -119,6 +119,7 @@ OPT. * :doc:`npt/eff ` * :doc:`npt/sphere (o) ` * :doc:`npt/uef ` + * :doc:`numdiff ` * :doc:`nve (iko) ` * :doc:`nve/asphere (i) ` * :doc:`nve/asphere/noforce ` diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 57a1b706b3..2e0cedf469 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -271,6 +271,7 @@ accelerated styles exist. * :doc:`npt/eff ` - NPT for nuclei and electrons in the electron force field model * :doc:`npt/sphere ` - NPT for spherical particles * :doc:`npt/uef ` - NPT style time integration with diagonal flow +* :doc:`numdiff ` - compute derivatives of per-atom data from finite differences * :doc:`nve ` - constant NVE time integration * :doc:`nve/asphere ` - NVE for aspherical particles * :doc:`nve/asphere/noforce ` - NVE for aspherical particles without forces diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 4192d92a88..7d548194c5 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3229,7 +3229,6 @@ Yukawa Yusof yx yy -yyy yz Zannoni zbl From 78a2f86235160f0a910633992ecd3d82f2079129 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Mar 2020 23:13:19 -0400 Subject: [PATCH 59/59] whitespace fixes --- src/fix_numdiff.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 91746204d3..23c982725e 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -52,7 +52,7 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : nevery = force->inumeric(FLERR,arg[3]); delta = force->numeric(FLERR,arg[4]); - if (nevery <= 0 || delta <= 0.0) + if (nevery <= 0 || delta <= 0.0) error->all(FLERR,"Illegal fix numdiff command"); int n = strlen(id) + 6; @@ -114,7 +114,7 @@ void FixNumDiff::init() { // require consecutive atom IDs - if (!atom->tag_enable || !atom->tag_consecutive()) + if (!atom->tag_enable || !atom->tag_consecutive()) error->all(FLERR,"Fix numdiff requires consecutive atom IDs"); // check for PE compute