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add restart support to fix temp/rescale, fix spring/chunk, and fix spring/rg

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This commit is contained in:
Axel Kohlmeyer
2020-08-20 13:46:44 -04:00
parent fc9f0dbcbc
commit 92622d9079
9 changed files with 166 additions and 6 deletions
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54
src/fix_spring_chunk.cpp
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@ -15,6 +15,7 @@
#include <cmath>
#include <cstring>
#include "atom.h"
#include "comm.h"
#include "update.h"
#include "force.h"
#include "respa.h"
@ -37,6 +38,7 @@ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) :
{
if (narg != 6) error->all(FLERR,"Illegal fix spring/chunk command");
restart_global = 1;
scalar_flag = 1;
global_freq = 1;
extscalar = 1;
@ -241,6 +243,58 @@ void FixSpringChunk::min_post_force(int vflag)
post_force(vflag);
}
/* ----------------------------------------------------------------------
writ number of chunks and position of original COM into restart
------------------------------------------------------------------------- */
void FixSpringChunk::write_restart(FILE *fp)
{
double n = nchunk;
if (comm->me == 0) {
int size = (3*n+1) * sizeof(double);
fwrite(&size,sizeof(int),1,fp);
fwrite(&n,sizeof(double),1,fp);
fwrite(&com0[0][0],3*sizeof(double),nchunk,fp);
}
}
/* ----------------------------------------------------------------------
use state info from restart file to restart the Fix
------------------------------------------------------------------------- */
void FixSpringChunk::restart(char *buf)
{
double *list = (double *) buf;
int n = list[0];
memory->destroy(com0);
memory->destroy(fcom);
int icompute = modify->find_compute(idchunk);
if (icompute < 0)
error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
cchunk = (ComputeChunkAtom *) modify->compute[icompute];
if (strcmp(cchunk->style,"chunk/atom") != 0)
error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
nchunk = cchunk->setup_chunks();
cchunk->compute_ichunk();
memory->create(com0,nchunk,3,"spring/chunk:com0");
memory->create(fcom,nchunk,3,"spring/chunk:fcom");
printf("restart chunks:%d computed chunks: %d\n",n,nchunk);
if (n != nchunk) {
if (comm->me == 0)
error->warning(FLERR,"Number of chunks has changed. Cannot use restart");
memory->destroy(com0);
memory->destroy(fcom);
nchunk = 1;
} else {
cchunk->lock(this,update->ntimestep,-1);
memcpy(&com0[0][0],list+1,3*n*sizeof(double));
}
}
/* ----------------------------------------------------------------------
energy of stretched spring
------------------------------------------------------------------------- */