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detect and error out when timestep was reset when restarting fixes atom/swap, gcmc, or deposit

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Axel Kohlmeyer
2019-05-31 00:31:36 -04:00
parent 4243af30d7
commit f73c848ee4
3 changed files with 16 additions and 2 deletions
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6
src/MC/fix_gcmc.cpp
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@ -2543,7 +2543,7 @@ void FixGCMC::write_restart(FILE *fp)
list[n++] = ndeletion_successes;
list[n++] = ninsertion_attempts;
list[n++] = ninsertion_successes;
list[n++] = ubuf(update->ntimestep).d;
if (comm->me == 0) {
int size = n * sizeof(double);
@ -2577,6 +2577,10 @@ void FixGCMC::restart(char *buf)
ndeletion_successes = list[n++];
ninsertion_attempts = list[n++];
ninsertion_successes = list[n++];
bigint ntimestep_restart = (bigint) ubuf(list[n++]).i;
if (ntimestep_restart != update->ntimestep)
error->all(FLERR,"Must not reset timestep when restarting fix gcmc");
}
void FixGCMC::grow_molecule_arrays(int nmolatoms) {