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lammps/src/REPLICA/neb.cpp
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neb.cpp
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/* ----------------------------------------------------------------------
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 "lmptype.h"
#include "mpi.h"
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include "neb.h"
#include "universe.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "min.h"
#include "modify.h"
#include "fix.h"
#include "fix_neb.h"
#include "output.h"
#include "thermo.h"
#include "finish.h"
#include "timer.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define CHUNK 1000
#define MAXLINE 256
/* ---------------------------------------------------------------------- */
NEB::NEB(LAMMPS *lmp) : Pointers(lmp) {}
/* ----------------------------------------------------------------------
internal NEB constructor, called from TAD
------------------------------------------------------------------------- */
NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in,
int n2steps_in, int nevery_in, double *buf_init, double *buf_final)
: Pointers(lmp)
{
double delx,dely,delz;
etol = etol_in;
ftol = ftol_in;
n1steps = n1steps_in;
n2steps = n2steps_in;
nevery = nevery_in;
// replica info
nreplica = universe->nworlds;
ireplica = universe->iworld;
me_universe = universe->me;
uworld = universe->uworld;
MPI_Comm_rank(world,&me);
// generate linear interpolate replica
double fraction = ireplica/(nreplica-1.0);
double **x = atom->x;
int nlocal = atom->nlocal;
int ii = 0;
for (int i = 0; i < nlocal; i++) {
delx = buf_final[ii] - buf_init[ii];
dely = buf_final[ii+1] - buf_init[ii+1];
delz = buf_final[ii+2] - buf_init[ii+2];
domain->minimum_image(delx,dely,delz);
x[i][0] = buf_init[ii] + fraction*delx;
x[i][1] = buf_init[ii+1] + fraction*dely;
x[i][2] = buf_init[ii+2] + fraction*delz;
ii += 3;
}
}
/* ---------------------------------------------------------------------- */
NEB::~NEB()
{
MPI_Comm_free(&roots);
memory->destroy(all);
delete [] rdist;
}
/* ----------------------------------------------------------------------
perform NEB on multiple replicas
------------------------------------------------------------------------- */
void NEB::command(int narg, char **arg)
{
if (domain->box_exist == 0)
error->all(FLERR,"NEB command before simulation box is defined");
if (narg != 6) error->universe_all(FLERR,"Illegal NEB command");
etol = atof(arg[0]);
ftol = atof(arg[1]);
n1steps = atoi(arg[2]);
n2steps = atoi(arg[3]);
nevery = atoi(arg[4]);
infile = arg[5];
// error checks
if (etol < 0.0) error->all(FLERR,"Illegal NEB command");
if (ftol < 0.0) error->all(FLERR,"Illegal NEB command");
if (nevery == 0) error->universe_all(FLERR,"Illegal NEB command");
if (n1steps % nevery || n2steps % nevery)
error->universe_all(FLERR,"Illegal NEB command");
// replica info
nreplica = universe->nworlds;
ireplica = universe->iworld;
me_universe = universe->me;
uworld = universe->uworld;
MPI_Comm_rank(world,&me);
// error checks
if (nreplica == 1) error->all(FLERR,"Cannot use NEB with a single replica");
if (nreplica != universe->nprocs)
error->all(FLERR,"Can only use NEB with 1-processor replicas");
if (atom->sortfreq > 0)
error->all(FLERR,"Cannot use NEB with atom_modify sort enabled");
if (atom->map_style == 0)
error->all(FLERR,"Cannot use NEB unless atom map exists");
// read in file of final state atom coords and reset my coords
readfile(infile);
// run the NEB calculation
run();
}
/* ----------------------------------------------------------------------
run NEB on multiple replicas
------------------------------------------------------------------------- */
void NEB::run()
{
// create MPI communicator for root proc from each world
int color;
if (me == 0) color = 0;
else color = 1;
MPI_Comm_split(uworld,color,0,&roots);
int ineb;
for (ineb = 0; ineb < modify->nfix; ineb++)
if (strcmp(modify->fix[ineb]->style,"neb") == 0) break;
if (ineb == modify->nfix) error->all(FLERR,"NEB requires use of fix neb");
fneb = (FixNEB *) modify->fix[ineb];
nall = 4;
memory->create(all,nreplica,nall,"neb:all");
rdist = new double[nreplica];
// initialize LAMMPS
update->whichflag = 2;
update->etol = etol;
update->ftol = ftol;
update->multireplica = 1;
lmp->init();
if (update->minimize->searchflag)
error->all(FLERR,"NEB requires damped dynamics minimizer");
// setup regular NEB minimization
if (me_universe == 0 && universe->uscreen)
fprintf(universe->uscreen,"Setting up regular NEB ...\n");
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + n1steps;
update->nsteps = n1steps;
update->max_eval = n1steps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all(FLERR,"Too many timesteps for NEB");
update->minimize->setup();
if (me_universe == 0) {
if (universe->uscreen)
fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc "
"EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
if (universe->ulogfile)
fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc "
"EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
}
print_status();
// perform regular NEB for n1steps or until replicas converge
// retrieve PE values from fix NEB and print every nevery iterations
// break induced if converged
// damped dynamic min styles insure all replicas converge together
timer->init();
timer->barrier_start(TIME_LOOP);
while (update->minimize->niter < n1steps) {
update->minimize->run(nevery);
print_status();
if (update->minimize->stop_condition) break;
}
timer->barrier_stop(TIME_LOOP);
update->minimize->cleanup();
Finish finish(lmp);
finish.end(1);
// switch fix NEB to climbing mode
// top = replica that becomes hill climber
double vmax = all[0][0];
int top = 0;
for (int m = 1; m < nreplica; m++)
if (vmax < all[m][0]) {
vmax = all[m][0];
top = m;
}
// setup climbing NEB minimization
// must reinitialize minimizer so it re-creates its fix MINIMIZE
if (me_universe == 0 && universe->uscreen)
fprintf(universe->uscreen,"Setting up climbing ...\n");
if (me_universe == 0) {
if (universe->uscreen)
fprintf(universe->uscreen,"Climbing replica = %d\n",top+1);
if (universe->ulogfile)
fprintf(universe->ulogfile,"Climbing replica = %d\n",top+1);
}
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + n2steps;
update->nsteps = n2steps;
update->max_eval = n2steps;
if (update->laststep < 0 || update->laststep > MAXBIGINT)
error->all(FLERR,"Too many timesteps");
update->minimize->init();
fneb->rclimber = top;
update->minimize->setup();
if (me_universe == 0) {
if (universe->uscreen)
fprintf(universe->uscreen,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc "
"EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
if (universe->ulogfile)
fprintf(universe->ulogfile,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc "
"EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
}
print_status();
// perform climbing NEB for n2steps or until replicas converge
// retrieve PE values from fix NEB and print every nevery iterations
// break induced if converged
// damped dynamic min styles insure all replicas converge together
timer->init();
timer->barrier_start(TIME_LOOP);
while (update->minimize->niter < n2steps) {
update->minimize->run(nevery);
print_status();
if (update->minimize->stop_condition) break;
}
timer->barrier_stop(TIME_LOOP);
update->minimize->cleanup();
finish.end(1);
update->whichflag = 0;
update->multireplica = 0;
update->firststep = update->laststep = 0;
update->beginstep = update->endstep = 0;
}
/* ----------------------------------------------------------------------
read target coordinates from file, store with appropriate atom
adjust coords of each atom based on ireplica
new coord = replica fraction between current and final state
------------------------------------------------------------------------- */
void NEB::readfile(char *file)
{
if (me_universe == 0) {
if (screen) fprintf(screen,"Reading NEB coordinate file %s ...\n",file);
open(file);
}
double fraction = ireplica/(nreplica-1.0);
double **x = atom->x;
int nlocal = atom->nlocal;
char *buffer = new char[CHUNK*MAXLINE];
char *ptr,*next,*bufptr;
int i,m,nlines,tag;
double xx,yy,zz,delx,dely,delz;
int firstline = 1;
int ncount = 0;
int eof = 0;
while (!eof) {
if (me_universe == 0) {
m = 0;
for (nlines = 0; nlines < CHUNK; nlines++) {
ptr = fgets(&buffer[m],MAXLINE,fp);
if (ptr == NULL) break;
m += strlen(&buffer[m]);
}
if (ptr == NULL) eof = 1;
buffer[m++] = '\n';
}
MPI_Bcast(&eof,1,MPI_INT,0,uworld);
MPI_Bcast(&nlines,1,MPI_INT,0,uworld);
MPI_Bcast(&m,1,MPI_INT,0,uworld);
MPI_Bcast(buffer,m,MPI_CHAR,0,uworld);
bufptr = buffer;
for (i = 0; i < nlines; i++) {
next = strchr(bufptr,'\n');
*next = '\0';
if (firstline) {
if (atom->count_words(bufptr) == 4) firstline = 0;
else error->all(FLERR,"Incorrect format in NEB coordinate file");
}
sscanf(bufptr,"%d %lg %lg %lg",&tag,&xx,&yy,&zz);
// adjust atom coord based on replica fraction
// ignore image flags of final x
// new x is displacement from old x
// if final x is across periodic boundary:
// new x may be outside box
// will be remapped back into box when simulation starts
// its image flags will be adjusted appropriately
m = atom->map(tag);
if (m >= 0 && m < nlocal) {
delx = xx - x[m][0];
dely = yy - x[m][1];
delz = zz - x[m][2];
domain->minimum_image(delx,dely,delz);
x[m][0] += fraction*delx;
x[m][1] += fraction*dely;
x[m][2] += fraction*delz;
ncount++;
}
bufptr = next + 1;
}
}
// clean up
delete [] buffer;
if (me_universe == 0) {
if (compressed) pclose(fp);
else fclose(fp);
}
}
/* ----------------------------------------------------------------------
universe proc 0 opens NEB data file
test if gzipped
------------------------------------------------------------------------- */
void NEB::open(char *file)
{
compressed = 0;
char *suffix = file + strlen(file) - 3;
if (suffix > file && strcmp(suffix,".gz") == 0) compressed = 1;
if (!compressed) fp = fopen(file,"r");
else {
#ifdef LAMMPS_GZIP
char gunzip[128];
sprintf(gunzip,"gunzip -c %s",file);
fp = popen(gunzip,"r");
#else
error->one(FLERR,"Cannot open gzipped file");
#endif
}
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open file %s",file);
error->one(FLERR,str);
}
}
/* ----------------------------------------------------------------------
query fix NEB for PE of each replica
proc 0 prints current NEB status
------------------------------------------------------------------------- */
void NEB::print_status()
{
double fnorm2 = sqrt(update->minimize->fnorm_sqr());
double fmaxreplica;
MPI_Allreduce(&fnorm2,&fmaxreplica,1,MPI_DOUBLE,MPI_MAX,roots);
double fnorminf = update->minimize->fnorm_inf();
double fmaxatom;
MPI_Allreduce(&fnorminf,&fmaxatom,1,MPI_DOUBLE,MPI_MAX,roots);
double one[4];
one[0] = fneb->veng;
one[1] = fneb->plen;
one[2] = fneb->nlen;
one[nall-1] = fneb->gradvnorm;
if (output->thermo->normflag) one[0] /= atom->natoms;
if (me == 0)
MPI_Allgather(one,nall,MPI_DOUBLE,&all[0][0],nall,MPI_DOUBLE,roots);
rdist[0] = 0.0;
for (int i = 1; i < nreplica; i++)
rdist[i] = rdist[i-1] + all[i][1];
double endpt = rdist[nreplica-1] = rdist[nreplica-2] + all[nreplica-2][2];
for (int i = 1; i < nreplica; i++)
rdist[i] /= endpt;
// look up GradV for the initial, final, and climbing replicas
// these are identical to fnorm2, but to be safe we
// take them straight from fix_neb
double gradvnorm0, gradvnorm1, gradvnormc;
int irep;
irep = 0;
gradvnorm0 = all[irep][3];
irep = nreplica-1;
gradvnorm1 = all[irep][3];
irep = fneb->rclimber;
if (irep > -1) {
gradvnormc = all[irep][3];
ebf = all[irep][0]-all[0][0];
ebr = all[irep][0]-all[nreplica-1][0];
} else {
double vmax = all[0][0];
int top = 0;
for (int m = 1; m < nreplica; m++)
if (vmax < all[m][0]) {
vmax = all[m][0];
top = m;
}
irep = top;
gradvnormc = all[irep][3];
ebf = all[irep][0]-all[0][0];
ebr = all[irep][0]-all[nreplica-1][0];
}
if (me_universe == 0) {
if (universe->uscreen) {
fprintf(universe->uscreen,BIGINT_FORMAT " %12.8g %12.8g ",
update->ntimestep,fmaxreplica,fmaxatom);
fprintf(universe->uscreen,"%12.8g %12.8g %12.8g ",
gradvnorm0,gradvnorm1,gradvnormc);
fprintf(universe->uscreen,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
for (int i = 0; i < nreplica; i++)
fprintf(universe->uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]);
fprintf(universe->uscreen,"\n");
}
if (universe->ulogfile) {
fprintf(universe->ulogfile,BIGINT_FORMAT " %12.8g %12.8g ",
update->ntimestep,fmaxreplica,fmaxatom);
fprintf(universe->ulogfile,"%12.8g %12.8g %12.8g ",
gradvnorm0,gradvnorm1,gradvnormc);
fprintf(universe->ulogfile,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
for (int i = 0; i < nreplica; i++)
fprintf(universe->ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
fprintf(universe->ulogfile,"\n");
fflush(universe->ulogfile);
}
}
}
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