git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5719 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -1,255 +1,255 @@
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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Contributing author: Tzu-Ray Shan (U Florida, rayshan@ufl.edu)
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Contributing author: Tzu-Ray Shan (U Florida, rayshan@ufl.edu)
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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#include "lmptype.h"
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#include "lmptype.h"
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#include "mpi.h"
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#include "mpi.h"
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#include "math.h"
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#include "math.h"
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#include "stdlib.h"
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#include "stdlib.h"
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#include "string.h"
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#include "string.h"
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#include "fix_qeq_comb.h"
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#include "fix_qeq_comb.h"
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#include "atom.h"
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#include "atom.h"
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#include "force.h"
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#include "force.h"
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#include "group.h"
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#include "group.h"
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#include "respa.h"
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#include "respa.h"
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#include "pair_comb.h"
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#include "pair_comb.h"
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#include "update.h"
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#include "update.h"
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#include "memory.h"
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#include "memory.h"
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#include "error.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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using namespace LAMMPS_NS;
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#define MIN(A,B) ((A) < (B)) ? (A) : (B)
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#define MIN(A,B) ((A) < (B)) ? (A) : (B)
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#define MAX(A,B) ((A) > (B)) ? (A) : (B)
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#define MAX(A,B) ((A) > (B)) ? (A) : (B)
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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{
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{
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if (narg < 5) error->all("Illegal fix qeq/comb command");
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if (narg < 5) error->all("Illegal fix qeq/comb command");
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peratom_flag = 1;
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peratom_flag = 1;
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size_peratom_cols = 0;
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size_peratom_cols = 0;
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peratom_freq = 1;
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peratom_freq = 1;
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nevery = force->inumeric(arg[3]);
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nevery = force->inumeric(arg[3]);
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precision = force->numeric(arg[4]);
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precision = force->numeric(arg[4]);
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if (nevery <= 0 || precision <= 0.0)
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if (nevery <= 0 || precision <= 0.0)
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error->all("Illegal fix qeq/comb command");
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error->all("Illegal fix qeq/comb command");
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MPI_Comm_rank(world,&me);
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MPI_Comm_rank(world,&me);
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// optional args
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// optional args
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fp = NULL;
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fp = NULL;
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int iarg = 5;
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int iarg = 5;
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while (iarg < narg) {
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while (iarg < narg) {
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if (strcmp(arg[iarg],"file") == 0) {
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if (strcmp(arg[iarg],"file") == 0) {
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if (iarg+2 > narg) error->all("Illegal fix qeq/comb command");
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if (iarg+2 > narg) error->all("Illegal fix qeq/comb command");
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if (me == 0) {
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if (me == 0) {
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fp = fopen(arg[iarg+1],"w");
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fp = fopen(arg[iarg+1],"w");
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if (fp == NULL) {
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if (fp == NULL) {
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char str[128];
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char str[128];
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sprintf(str,"Cannot open fix qeq/comb file %s",arg[iarg+1]);
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sprintf(str,"Cannot open fix qeq/comb file %s",arg[iarg+1]);
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error->one(str);
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error->one(str);
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}
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}
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}
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}
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iarg += 2;
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iarg += 2;
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} else error->all("Illegal fix qeq/comb command");
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} else error->all("Illegal fix qeq/comb command");
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}
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}
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nmax = atom->nmax;
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nmax = atom->nmax;
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qf = (double *) memory->smalloc(nmax*sizeof(double),"qeq:qf");
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qf = (double *) memory->smalloc(nmax*sizeof(double),"qeq:qf");
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q1 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q1");
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q1 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q1");
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q2 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q2");
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q2 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q2");
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vector_atom = qf;
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vector_atom = qf;
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// zero the vector since dump may access it on timestep 0
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// zero the vector since dump may access it on timestep 0
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// zero the vector since a variable may access it before first run
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// zero the vector since a variable may access it before first run
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++) qf[i] = 0.0;
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for (int i = 0; i < nlocal; i++) qf[i] = 0.0;
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixQEQComb::~FixQEQComb()
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FixQEQComb::~FixQEQComb()
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{
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{
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if (me == 0 && fp) fclose(fp);
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if (me == 0 && fp) fclose(fp);
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memory->sfree(qf);
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memory->sfree(qf);
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memory->sfree(q1);
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memory->sfree(q1);
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memory->sfree(q2);
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memory->sfree(q2);
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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int FixQEQComb::setmask()
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int FixQEQComb::setmask()
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{
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{
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int mask = 0;
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int mask = 0;
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mask |= POST_FORCE;
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mask |= POST_FORCE;
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mask |= POST_FORCE_RESPA;
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mask |= POST_FORCE_RESPA;
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return mask;
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return mask;
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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void FixQEQComb::init()
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void FixQEQComb::init()
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{
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{
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if (!atom->q_flag)
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if (!atom->q_flag)
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error->all("Fix qeq/comb requires atom attribute q");
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error->all("Fix qeq/comb requires atom attribute q");
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comb = (PairComb *) force->pair_match("comb",1);
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comb = (PairComb *) force->pair_match("comb",1);
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if (comb == NULL) error->all("Must use pair_style comb with fix qeq/comb");
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if (comb == NULL) error->all("Must use pair_style comb with fix qeq/comb");
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if (strcmp(update->integrate_style,"respa") == 0)
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if (strcmp(update->integrate_style,"respa") == 0)
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nlevels_respa = ((Respa *) update->integrate)->nlevels;
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nlevels_respa = ((Respa *) update->integrate)->nlevels;
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ngroup = group->count(igroup);
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ngroup = group->count(igroup);
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if (ngroup == 0) error->all("Fix qeq/comb group has no atoms");
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if (ngroup == 0) error->all("Fix qeq/comb group has no atoms");
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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void FixQEQComb::setup(int vflag)
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void FixQEQComb::setup(int vflag)
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{
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{
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firstflag = 1;
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firstflag = 1;
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if (strcmp(update->integrate_style,"verlet") == 0)
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if (strcmp(update->integrate_style,"verlet") == 0)
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post_force(vflag);
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post_force(vflag);
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else {
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else {
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((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
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((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
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post_force_respa(vflag,nlevels_respa-1,0);
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post_force_respa(vflag,nlevels_respa-1,0);
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((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
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((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
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}
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}
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firstflag = 0;
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firstflag = 0;
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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void FixQEQComb::post_force(int vflag)
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void FixQEQComb::post_force(int vflag)
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{
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{
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int i,iloop,loopmax;
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int i,iloop,loopmax;
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double heatpq,qmass,dtq,dtq2;
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double heatpq,qmass,dtq,dtq2;
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double enegchkall,enegmaxall;
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double enegchkall,enegmaxall;
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if (update->ntimestep % nevery) return;
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if (update->ntimestep % nevery) return;
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// reallocate work arrays if necessary
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// reallocate work arrays if necessary
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// qf = charge force
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// qf = charge force
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// q1 = charge displacement
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// q1 = charge displacement
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// q2 = tmp storage of charge force for next iteration
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// q2 = tmp storage of charge force for next iteration
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if (atom->nmax > nmax) {
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if (atom->nmax > nmax) {
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memory->sfree(qf);
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memory->sfree(qf);
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memory->sfree(q1);
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memory->sfree(q1);
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memory->sfree(q2);
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memory->sfree(q2);
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nmax = atom->nmax;
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nmax = atom->nmax;
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qf = (double *) memory->smalloc(nmax*sizeof(double),"qeq:qf");
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qf = (double *) memory->smalloc(nmax*sizeof(double),"qeq:qf");
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q1 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q1");
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q1 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q1");
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q2 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q2");
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q2 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q2");
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vector_atom = qf;
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vector_atom = qf;
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}
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}
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// more loops for first-time charge equilibrium
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// more loops for first-time charge equilibrium
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iloop = 0;
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iloop = 0;
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if (firstflag) loopmax = 5000;
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if (firstflag) loopmax = 5000;
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else loopmax = 2000;
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else loopmax = 2000;
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// charge-equilibration loop
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// charge-equilibration loop
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if (me == 0 && fp)
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if (me == 0 && fp)
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fprintf(fp,"Charge equilibration on step " BIGINT_FORMAT "\n",
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fprintf(fp,"Charge equilibration on step " BIGINT_FORMAT "\n",
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update->ntimestep);
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update->ntimestep);
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heatpq = 0.05;
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heatpq = 0.05;
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qmass = 0.000548580;
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qmass = 0.000548580;
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dtq = 0.0006;
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dtq = 0.0006;
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dtq2 = 0.5*dtq*dtq/qmass;
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dtq2 = 0.5*dtq*dtq/qmass;
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double enegchk = 0.0;
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double enegchk = 0.0;
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double enegtot = 0.0;
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double enegtot = 0.0;
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double enegmax = 0.0;
|
double enegmax = 0.0;
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|
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double *q = atom->q;
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double *q = atom->q;
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int *mask = atom->mask;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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|
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for (i = 0; i < nlocal; i++)
|
for (i = 0; i < nlocal; i++)
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q1[i] = q2[i] = qf[i] = 0.0;
|
q1[i] = q2[i] = qf[i] = 0.0;
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|
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for (iloop = 0; iloop < loopmax; iloop ++ ) {
|
for (iloop = 0; iloop < loopmax; iloop ++ ) {
|
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for (i = 0; i < nlocal; i++)
|
for (i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
|
if (mask[i] & groupbit) {
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q1[i] += qf[i]*dtq2 - heatpq*q1[i];
|
q1[i] += qf[i]*dtq2 - heatpq*q1[i];
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q[i] += q1[i];
|
q[i] += q1[i];
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}
|
}
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|
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enegtot = comb->yasu_char(qf,igroup);
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enegtot = comb->yasu_char(qf,igroup);
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enegtot /= ngroup;
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enegtot /= ngroup;
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enegchk = enegmax = 0.0;
|
enegchk = enegmax = 0.0;
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|
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for (i = 0; i < nlocal ; i++)
|
for (i = 0; i < nlocal ; i++)
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if (mask[i] & groupbit) {
|
if (mask[i] & groupbit) {
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q2[i] = enegtot-qf[i];
|
q2[i] = enegtot-qf[i];
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enegmax = MAX(enegmax,fabs(q2[i]));
|
enegmax = MAX(enegmax,fabs(q2[i]));
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enegchk += fabs(q2[i]);
|
enegchk += fabs(q2[i]);
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qf[i] = q2[i];
|
qf[i] = q2[i];
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||||||
}
|
}
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|
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MPI_Allreduce(&enegchk,&enegchkall,1,MPI_DOUBLE,MPI_SUM,world);
|
MPI_Allreduce(&enegchk,&enegchkall,1,MPI_DOUBLE,MPI_SUM,world);
|
||||||
enegchk = enegchkall/ngroup;
|
enegchk = enegchkall/ngroup;
|
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MPI_Allreduce(&enegmax,&enegmaxall,1,MPI_DOUBLE,MPI_MAX,world);
|
MPI_Allreduce(&enegmax,&enegmaxall,1,MPI_DOUBLE,MPI_MAX,world);
|
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enegmax = enegmaxall;
|
enegmax = enegmaxall;
|
||||||
|
|
||||||
if (enegchk <= precision && enegmax <= 100.0*precision) break;
|
if (enegchk <= precision && enegmax <= 100.0*precision) break;
|
||||||
|
|
||||||
if (me == 0 && fp)
|
if (me == 0 && fp)
|
||||||
fprintf(fp," iteration: %d, enegtot %.6g, "
|
fprintf(fp," iteration: %d, enegtot %.6g, "
|
||||||
"enegmax %.6g, fq deviation: %.6g\n",
|
"enegmax %.6g, fq deviation: %.6g\n",
|
||||||
iloop,enegtot,enegmax,enegchk);
|
iloop,enegtot,enegmax,enegchk);
|
||||||
|
|
||||||
for (i = 0; i < nlocal; i++)
|
for (i = 0; i < nlocal; i++)
|
||||||
if (mask[i] & groupbit)
|
if (mask[i] & groupbit)
|
||||||
q1[i] += qf[i]*dtq2 - heatpq*q1[i];
|
q1[i] += qf[i]*dtq2 - heatpq*q1[i];
|
||||||
}
|
}
|
||||||
|
|
||||||
if (me == 0 && fp) {
|
if (me == 0 && fp) {
|
||||||
if (iloop == loopmax)
|
if (iloop == loopmax)
|
||||||
fprintf(fp,"Charges did not converge in %d iterations\n",iloop);
|
fprintf(fp,"Charges did not converge in %d iterations\n",iloop);
|
||||||
else
|
else
|
||||||
fprintf(fp,"Charges converged in %d iterations to %.10f tolerance\n",
|
fprintf(fp,"Charges converged in %d iterations to %.10f tolerance\n",
|
||||||
iloop,enegchk);
|
iloop,enegchk);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
void FixQEQComb::post_force_respa(int vflag, int ilevel, int iloop)
|
void FixQEQComb::post_force_respa(int vflag, int ilevel, int iloop)
|
||||||
{
|
{
|
||||||
if (ilevel == nlevels_respa-1) post_force(vflag);
|
if (ilevel == nlevels_respa-1) post_force(vflag);
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
memory usage of local atom-based arrays
|
memory usage of local atom-based arrays
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
double FixQEQComb::memory_usage()
|
double FixQEQComb::memory_usage()
|
||||||
{
|
{
|
||||||
double bytes = atom->nmax*3 * sizeof(double);
|
double bytes = atom->nmax*3 * sizeof(double);
|
||||||
return bytes;
|
return bytes;
|
||||||
}
|
}
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
592
src/update.cpp
592
src/update.cpp
@ -1,296 +1,296 @@
|
|||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
http://lammps.sandia.gov, Sandia National Laboratories
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
Steve Plimpton, sjplimp@sandia.gov
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
certain rights in this software. This software is distributed under
|
certain rights in this software. This software is distributed under
|
||||||
the GNU General Public License.
|
the GNU General Public License.
|
||||||
|
|
||||||
See the README file in the top-level LAMMPS directory.
|
See the README file in the top-level LAMMPS directory.
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
#include "string.h"
|
#include "string.h"
|
||||||
#include "stdlib.h"
|
#include "stdlib.h"
|
||||||
#include "update.h"
|
#include "update.h"
|
||||||
#include "style_integrate.h"
|
#include "style_integrate.h"
|
||||||
#include "style_minimize.h"
|
#include "style_minimize.h"
|
||||||
#include "neighbor.h"
|
#include "neighbor.h"
|
||||||
#include "force.h"
|
#include "force.h"
|
||||||
#include "modify.h"
|
#include "modify.h"
|
||||||
#include "fix.h"
|
#include "fix.h"
|
||||||
#include "domain.h"
|
#include "domain.h"
|
||||||
#include "region.h"
|
#include "region.h"
|
||||||
#include "compute.h"
|
#include "compute.h"
|
||||||
#include "output.h"
|
#include "output.h"
|
||||||
#include "memory.h"
|
#include "memory.h"
|
||||||
#include "error.h"
|
#include "error.h"
|
||||||
|
|
||||||
using namespace LAMMPS_NS;
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
Update::Update(LAMMPS *lmp) : Pointers(lmp)
|
Update::Update(LAMMPS *lmp) : Pointers(lmp)
|
||||||
{
|
{
|
||||||
int n;
|
int n;
|
||||||
char *str;
|
char *str;
|
||||||
|
|
||||||
ntimestep = 0;
|
ntimestep = 0;
|
||||||
first_update = 0;
|
first_update = 0;
|
||||||
|
|
||||||
whichflag = 0;
|
whichflag = 0;
|
||||||
firststep = laststep = 0;
|
firststep = laststep = 0;
|
||||||
beginstep = endstep = 0;
|
beginstep = endstep = 0;
|
||||||
setupflag = 0;
|
setupflag = 0;
|
||||||
multireplica = 0;
|
multireplica = 0;
|
||||||
|
|
||||||
restrict_output = 0;
|
restrict_output = 0;
|
||||||
|
|
||||||
eflag_global = vflag_global = -1;
|
eflag_global = vflag_global = -1;
|
||||||
|
|
||||||
unit_style = NULL;
|
unit_style = NULL;
|
||||||
set_units("lj");
|
set_units("lj");
|
||||||
|
|
||||||
str = (char *) "verlet";
|
str = (char *) "verlet";
|
||||||
n = strlen(str) + 1;
|
n = strlen(str) + 1;
|
||||||
integrate_style = new char[n];
|
integrate_style = new char[n];
|
||||||
strcpy(integrate_style,str);
|
strcpy(integrate_style,str);
|
||||||
integrate = new Verlet(lmp,0,NULL);
|
integrate = new Verlet(lmp,0,NULL);
|
||||||
|
|
||||||
str = (char *) "cg";
|
str = (char *) "cg";
|
||||||
n = strlen(str) + 1;
|
n = strlen(str) + 1;
|
||||||
minimize_style = new char[n];
|
minimize_style = new char[n];
|
||||||
strcpy(minimize_style,str);
|
strcpy(minimize_style,str);
|
||||||
minimize = new MinCG(lmp);
|
minimize = new MinCG(lmp);
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
Update::~Update()
|
Update::~Update()
|
||||||
{
|
{
|
||||||
delete [] unit_style;
|
delete [] unit_style;
|
||||||
|
|
||||||
delete [] integrate_style;
|
delete [] integrate_style;
|
||||||
delete integrate;
|
delete integrate;
|
||||||
|
|
||||||
delete [] minimize_style;
|
delete [] minimize_style;
|
||||||
delete minimize;
|
delete minimize;
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
void Update::init()
|
void Update::init()
|
||||||
{
|
{
|
||||||
// init the appropriate integrate and/or minimize class
|
// init the appropriate integrate and/or minimize class
|
||||||
// if neither (e.g. from write_restart) then just return
|
// if neither (e.g. from write_restart) then just return
|
||||||
|
|
||||||
if (whichflag == 0) return;
|
if (whichflag == 0) return;
|
||||||
if (whichflag == 1) integrate->init();
|
if (whichflag == 1) integrate->init();
|
||||||
else if (whichflag == 2) minimize->init();
|
else if (whichflag == 2) minimize->init();
|
||||||
|
|
||||||
// only set first_update if a run or minimize is being performed
|
// only set first_update if a run or minimize is being performed
|
||||||
|
|
||||||
first_update = 1;
|
first_update = 1;
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
void Update::set_units(const char *style)
|
void Update::set_units(const char *style)
|
||||||
{
|
{
|
||||||
// physical constants from:
|
// physical constants from:
|
||||||
// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
|
// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
|
||||||
// using thermochemical calorie = 4.184 J
|
// using thermochemical calorie = 4.184 J
|
||||||
|
|
||||||
if (strcmp(style,"lj") == 0) {
|
if (strcmp(style,"lj") == 0) {
|
||||||
force->boltz = 1.0;
|
force->boltz = 1.0;
|
||||||
force->mvv2e = 1.0;
|
force->mvv2e = 1.0;
|
||||||
force->ftm2v = 1.0;
|
force->ftm2v = 1.0;
|
||||||
force->mv2d = 1.0;
|
force->mv2d = 1.0;
|
||||||
force->nktv2p = 1.0;
|
force->nktv2p = 1.0;
|
||||||
force->qqr2e = 1.0;
|
force->qqr2e = 1.0;
|
||||||
force->qe2f = 1.0;
|
force->qe2f = 1.0;
|
||||||
force->vxmu2f = 1.0;
|
force->vxmu2f = 1.0;
|
||||||
force->xxt2kmu = 1.0;
|
force->xxt2kmu = 1.0;
|
||||||
dt = 0.005;
|
dt = 0.005;
|
||||||
neighbor->skin = 0.3;
|
neighbor->skin = 0.3;
|
||||||
|
|
||||||
} else if (strcmp(style,"real") == 0) {
|
} else if (strcmp(style,"real") == 0) {
|
||||||
force->boltz = 0.0019872067;
|
force->boltz = 0.0019872067;
|
||||||
force->mvv2e = 48.88821291 * 48.88821291;
|
force->mvv2e = 48.88821291 * 48.88821291;
|
||||||
force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
|
force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
|
||||||
force->mv2d = 1.0 / 0.602214179;
|
force->mv2d = 1.0 / 0.602214179;
|
||||||
force->nktv2p = 68568.415;
|
force->nktv2p = 68568.415;
|
||||||
force->qqr2e = 332.06371;
|
force->qqr2e = 332.06371;
|
||||||
force->qe2f = 23.060549;
|
force->qe2f = 23.060549;
|
||||||
force->vxmu2f = 1.4393264316e4;
|
force->vxmu2f = 1.4393264316e4;
|
||||||
force->xxt2kmu = 0.1;
|
force->xxt2kmu = 0.1;
|
||||||
dt = 1.0;
|
dt = 1.0;
|
||||||
neighbor->skin = 2.0;
|
neighbor->skin = 2.0;
|
||||||
|
|
||||||
} else if (strcmp(style,"metal") == 0) {
|
} else if (strcmp(style,"metal") == 0) {
|
||||||
force->boltz = 8.617343e-5;
|
force->boltz = 8.617343e-5;
|
||||||
force->mvv2e = 1.0364269e-4;
|
force->mvv2e = 1.0364269e-4;
|
||||||
force->ftm2v = 1.0 / 1.0364269e-4;
|
force->ftm2v = 1.0 / 1.0364269e-4;
|
||||||
force->mv2d = 1.0 / 0.602214179;
|
force->mv2d = 1.0 / 0.602214179;
|
||||||
force->nktv2p = 1.6021765e6;
|
force->nktv2p = 1.6021765e6;
|
||||||
force->qqr2e = 14.399645;
|
force->qqr2e = 14.399645;
|
||||||
force->qe2f = 1.0;
|
force->qe2f = 1.0;
|
||||||
force->vxmu2f = 0.6241509647;
|
force->vxmu2f = 0.6241509647;
|
||||||
force->xxt2kmu = 1.0e-4;
|
force->xxt2kmu = 1.0e-4;
|
||||||
dt = 0.001;
|
dt = 0.001;
|
||||||
neighbor->skin = 2.0;
|
neighbor->skin = 2.0;
|
||||||
|
|
||||||
} else if (strcmp(style,"si") == 0) {
|
} else if (strcmp(style,"si") == 0) {
|
||||||
force->boltz = 1.3806504e-23;
|
force->boltz = 1.3806504e-23;
|
||||||
force->mvv2e = 1.0;
|
force->mvv2e = 1.0;
|
||||||
force->ftm2v = 1.0;
|
force->ftm2v = 1.0;
|
||||||
force->mv2d = 1.0;
|
force->mv2d = 1.0;
|
||||||
force->nktv2p = 1.0;
|
force->nktv2p = 1.0;
|
||||||
force->qqr2e = 8.9876e9;
|
force->qqr2e = 8.9876e9;
|
||||||
force->qe2f = 1.0;
|
force->qe2f = 1.0;
|
||||||
force->vxmu2f = 1.0;
|
force->vxmu2f = 1.0;
|
||||||
force->xxt2kmu = 1.0;
|
force->xxt2kmu = 1.0;
|
||||||
dt = 1.0e-8;
|
dt = 1.0e-8;
|
||||||
neighbor->skin = 0.001;
|
neighbor->skin = 0.001;
|
||||||
|
|
||||||
} else if (strcmp(style,"cgs") == 0) {
|
} else if (strcmp(style,"cgs") == 0) {
|
||||||
force->boltz = 1.3806504e-16;
|
force->boltz = 1.3806504e-16;
|
||||||
force->mvv2e = 1.0;
|
force->mvv2e = 1.0;
|
||||||
force->ftm2v = 1.0;
|
force->ftm2v = 1.0;
|
||||||
force->mv2d = 1.0;
|
force->mv2d = 1.0;
|
||||||
force->nktv2p = 1.0;
|
force->nktv2p = 1.0;
|
||||||
force->qqr2e = 1.0;
|
force->qqr2e = 1.0;
|
||||||
force->qe2f = 1.0;
|
force->qe2f = 1.0;
|
||||||
force->vxmu2f = 1.0;
|
force->vxmu2f = 1.0;
|
||||||
force->xxt2kmu = 1.0;
|
force->xxt2kmu = 1.0;
|
||||||
dt = 1.0e-8;
|
dt = 1.0e-8;
|
||||||
neighbor->skin = 0.1;
|
neighbor->skin = 0.1;
|
||||||
|
|
||||||
} else if (strcmp(style,"electron") == 0) {
|
} else if (strcmp(style,"electron") == 0) {
|
||||||
force->boltz = 3.16681534e-6;
|
force->boltz = 3.16681534e-6;
|
||||||
force->mvv2e = 1.06657236;
|
force->mvv2e = 1.06657236;
|
||||||
force->ftm2v = 0.937582899;
|
force->ftm2v = 0.937582899;
|
||||||
force->mv2d = 1.0;
|
force->mv2d = 1.0;
|
||||||
force->nktv2p = 2.94210108e13;
|
force->nktv2p = 2.94210108e13;
|
||||||
force->qqr2e = 1.0;
|
force->qqr2e = 1.0;
|
||||||
force->qe2f = 1.94469051e-10;
|
force->qe2f = 1.94469051e-10;
|
||||||
force->vxmu2f = 3.39893149e1;
|
force->vxmu2f = 3.39893149e1;
|
||||||
force->xxt2kmu = 3.13796367e-2;
|
force->xxt2kmu = 3.13796367e-2;
|
||||||
dt = 0.001;
|
dt = 0.001;
|
||||||
neighbor->skin = 2.0;
|
neighbor->skin = 2.0;
|
||||||
|
|
||||||
} else error->all("Illegal units command");
|
} else error->all("Illegal units command");
|
||||||
|
|
||||||
delete [] unit_style;
|
delete [] unit_style;
|
||||||
int n = strlen(style) + 1;
|
int n = strlen(style) + 1;
|
||||||
unit_style = new char[n];
|
unit_style = new char[n];
|
||||||
strcpy(unit_style,style);
|
strcpy(unit_style,style);
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
void Update::create_integrate(int narg, char **arg)
|
void Update::create_integrate(int narg, char **arg)
|
||||||
{
|
{
|
||||||
if (narg < 1) error->all("Illegal run_style command");
|
if (narg < 1) error->all("Illegal run_style command");
|
||||||
|
|
||||||
delete [] integrate_style;
|
delete [] integrate_style;
|
||||||
delete integrate;
|
delete integrate;
|
||||||
|
|
||||||
if (0) return; // dummy line to enable else-if macro expansion
|
if (0) return; // dummy line to enable else-if macro expansion
|
||||||
|
|
||||||
#define INTEGRATE_CLASS
|
#define INTEGRATE_CLASS
|
||||||
#define IntegrateStyle(key,Class) \
|
#define IntegrateStyle(key,Class) \
|
||||||
else if (strcmp(arg[0],#key) == 0) integrate = new Class(lmp,narg-1,&arg[1]);
|
else if (strcmp(arg[0],#key) == 0) integrate = new Class(lmp,narg-1,&arg[1]);
|
||||||
#include "style_integrate.h"
|
#include "style_integrate.h"
|
||||||
#undef INTEGRATE_CLASS
|
#undef INTEGRATE_CLASS
|
||||||
|
|
||||||
else error->all("Illegal run_style command");
|
else error->all("Illegal run_style command");
|
||||||
|
|
||||||
int n = strlen(arg[0]) + 1;
|
int n = strlen(arg[0]) + 1;
|
||||||
integrate_style = new char[n];
|
integrate_style = new char[n];
|
||||||
strcpy(integrate_style,arg[0]);
|
strcpy(integrate_style,arg[0]);
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
void Update::create_minimize(int narg, char **arg)
|
void Update::create_minimize(int narg, char **arg)
|
||||||
{
|
{
|
||||||
if (narg != 1) error->all("Illegal min_style command");
|
if (narg != 1) error->all("Illegal min_style command");
|
||||||
|
|
||||||
delete [] minimize_style;
|
delete [] minimize_style;
|
||||||
delete minimize;
|
delete minimize;
|
||||||
|
|
||||||
if (0) return; // dummy line to enable else-if macro expansion
|
if (0) return; // dummy line to enable else-if macro expansion
|
||||||
|
|
||||||
#define MINIMIZE_CLASS
|
#define MINIMIZE_CLASS
|
||||||
#define MinimizeStyle(key,Class) \
|
#define MinimizeStyle(key,Class) \
|
||||||
else if (strcmp(arg[0],#key) == 0) minimize = new Class(lmp);
|
else if (strcmp(arg[0],#key) == 0) minimize = new Class(lmp);
|
||||||
#include "style_minimize.h"
|
#include "style_minimize.h"
|
||||||
#undef MINIMIZE_CLASS
|
#undef MINIMIZE_CLASS
|
||||||
|
|
||||||
else error->all("Illegal min_style command");
|
else error->all("Illegal min_style command");
|
||||||
|
|
||||||
int n = strlen(arg[0]) + 1;
|
int n = strlen(arg[0]) + 1;
|
||||||
minimize_style = new char[n];
|
minimize_style = new char[n];
|
||||||
strcpy(minimize_style,arg[0]);
|
strcpy(minimize_style,arg[0]);
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
reset timestep from input script
|
reset timestep from input script
|
||||||
do not allow dump files or a restart to be defined
|
do not allow dump files or a restart to be defined
|
||||||
do not allow any timestep-dependent fixes to be defined
|
do not allow any timestep-dependent fixes to be defined
|
||||||
do not allow any dynamic regions to be defined
|
do not allow any dynamic regions to be defined
|
||||||
reset eflag/vflag global so nothing will think eng/virial are current
|
reset eflag/vflag global so nothing will think eng/virial are current
|
||||||
reset invoked flags of computes,
|
reset invoked flags of computes,
|
||||||
so nothing will think they are current between runs
|
so nothing will think they are current between runs
|
||||||
clear timestep list of computes that store future invocation times
|
clear timestep list of computes that store future invocation times
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
void Update::reset_timestep(int narg, char **arg)
|
void Update::reset_timestep(int narg, char **arg)
|
||||||
{
|
{
|
||||||
if (narg != 1) error->all("Illegal reset_timestep command");
|
if (narg != 1) error->all("Illegal reset_timestep command");
|
||||||
|
|
||||||
for (int i = 0; i < output->ndump; i++)
|
for (int i = 0; i < output->ndump; i++)
|
||||||
if (output->last_dump[i] >= 0)
|
if (output->last_dump[i] >= 0)
|
||||||
error->all("Cannot reset timestep with dump file already written to");
|
error->all("Cannot reset timestep with dump file already written to");
|
||||||
if (output->restart && output->last_restart >= 0)
|
if (output->restart && output->last_restart >= 0)
|
||||||
error->all("Cannot reset timestep with restart file already written");
|
error->all("Cannot reset timestep with restart file already written");
|
||||||
|
|
||||||
for (int i = 0; i < modify->nfix; i++)
|
for (int i = 0; i < modify->nfix; i++)
|
||||||
if (modify->fix[i]->time_depend)
|
if (modify->fix[i]->time_depend)
|
||||||
error->all("Cannot reset timestep with a time-dependent fix defined");
|
error->all("Cannot reset timestep with a time-dependent fix defined");
|
||||||
|
|
||||||
for (int i = 0; i < domain->nregion; i++)
|
for (int i = 0; i < domain->nregion; i++)
|
||||||
if (domain->regions[i]->dynamic_check())
|
if (domain->regions[i]->dynamic_check())
|
||||||
error->all("Cannot reset timestep with a dynamic region defined");
|
error->all("Cannot reset timestep with a dynamic region defined");
|
||||||
|
|
||||||
eflag_global = vflag_global = -1;
|
eflag_global = vflag_global = -1;
|
||||||
|
|
||||||
for (int i = 0; i < modify->ncompute; i++) {
|
for (int i = 0; i < modify->ncompute; i++) {
|
||||||
modify->compute[i]->invoked_scalar = -1;
|
modify->compute[i]->invoked_scalar = -1;
|
||||||
modify->compute[i]->invoked_vector = -1;
|
modify->compute[i]->invoked_vector = -1;
|
||||||
modify->compute[i]->invoked_array = -1;
|
modify->compute[i]->invoked_array = -1;
|
||||||
modify->compute[i]->invoked_peratom = -1;
|
modify->compute[i]->invoked_peratom = -1;
|
||||||
modify->compute[i]->invoked_local = -1;
|
modify->compute[i]->invoked_local = -1;
|
||||||
}
|
}
|
||||||
|
|
||||||
for (int i = 0; i < modify->ncompute; i++)
|
for (int i = 0; i < modify->ncompute; i++)
|
||||||
if (modify->compute[i]->timeflag) modify->compute[i]->clearstep();
|
if (modify->compute[i]->timeflag) modify->compute[i]->clearstep();
|
||||||
|
|
||||||
ntimestep = ATOBIGINT(arg[0]);
|
ntimestep = ATOBIGINT(arg[0]);
|
||||||
if (ntimestep < 0) error->all("Timestep must be >= 0");
|
if (ntimestep < 0) error->all("Timestep must be >= 0");
|
||||||
if (ntimestep > MAXBIGINT) error->all("Too big a timestep");
|
if (ntimestep > MAXBIGINT) error->all("Too big a timestep");
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
memory usage of update and integrate/minimize
|
memory usage of update and integrate/minimize
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
double Update::memory_usage()
|
double Update::memory_usage()
|
||||||
{
|
{
|
||||||
double bytes = 0.0;
|
double bytes = 0.0;
|
||||||
if (whichflag == 1) bytes += integrate->memory_usage();
|
if (whichflag == 1) bytes += integrate->memory_usage();
|
||||||
else if (whichflag == 2) bytes += minimize->memory_usage();
|
else if (whichflag == 2) bytes += minimize->memory_usage();
|
||||||
return bytes;
|
return bytes;
|
||||||
}
|
}
|
||||||
|
|||||||
Reference in New Issue
Block a user