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added restart capability to fix temp/csld and fix temp/csvr

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This commit is contained in:
Axel Kohlmeyer
2020-08-09 14:56:27 -04:00
parent 383bb7f905
commit bbcae3b20c
4 changed files with 87 additions and 0 deletions
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43
src/fix_temp_csld.cpp
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@ -49,6 +49,7 @@ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) :
// CSLD thermostat should be applied every step
restart_global = 1;
nevery = 1;
scalar_flag = 1;
global_freq = nevery;
@ -297,6 +298,48 @@ double FixTempCSLD::compute_scalar()
return energy;
}
/* ----------------------------------------------------------------------
pack entire state of Fix into one write
------------------------------------------------------------------------- */
void FixTempCSLD::write_restart(FILE *fp)
{
int nsize = (98+2+3)*comm->nprocs+2; // pRNG state per proc + nprocs + energy
double *list;
if (comm->me == 0) list = new double[nsize];
list[0] = energy;
list[1] = comm->nprocs;
double state[103];
random->get_state(state);
MPI_Gather(state,103,MPI_DOUBLE,list+2,103*comm->nprocs,MPI_DOUBLE,0,world);
if (comm->me == 0) {
int size = nsize * sizeof(double);
fwrite(&size,sizeof(int),1,fp);
fwrite(list,sizeof(double),nsize,fp);
}
if (comm->me == 0) delete[] list;
}
/* ----------------------------------------------------------------------
use state info from restart file to restart the Fix
------------------------------------------------------------------------- */
void FixTempCSLD::restart(char *buf)
{
int n = 0;
double *list = (double *) buf;
energy = list[n++];
int nprocs = (int) list[n++];
if (nprocs != comm->nprocs) {
if (comm->me == 0)
error->warning(FLERR,"Different number of procs. Cannot restore RNG state.");
} else random->set_state(list+n+comm->me*103);
}
/* ----------------------------------------------------------------------
extract thermostat properties
------------------------------------------------------------------------- */