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added LAST option to dump_modify thresh, more restart info printed out to screen

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This commit is contained in:
Steve Plimpton
2016-10-11 12:39:52 -06:00
parent e70d530c46
commit 04f5eadcf1
76 changed files with 494 additions and 276 deletions
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94
src/modify.cpp
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@ -68,10 +68,12 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
list_timeflag = NULL;
nfix_restart_global = 0;
id_restart_global = style_restart_global = state_restart_global = NULL;
id_restart_global = style_restart_global = NULL;
state_restart_global = NULL;
used_restart_global = NULL;
nfix_restart_peratom = 0;
id_restart_peratom = style_restart_peratom = NULL;
index_restart_peratom = NULL;
index_restart_peratom = used_restart_peratom = NULL;
ncompute = maxcompute = 0;
compute = NULL;
@ -140,7 +142,7 @@ Modify::~Modify()
delete [] end_of_step_every;
delete [] list_timeflag;
restart_deallocate();
restart_deallocate(0);
delete compute_map;
delete fix_map;
@ -156,7 +158,7 @@ void Modify::init()
// delete storage of restart info since it is not valid after 1st run
restart_deallocate();
restart_deallocate(1);
// create lists of fixes to call at each stage of run
@ -819,11 +821,16 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
if (strcmp(id_restart_global[i],fix[ifix]->id) == 0 &&
strcmp(style_restart_global[i],fix[ifix]->style) == 0) {
fix[ifix]->restart(state_restart_global[i]);
used_restart_global[i] = 1;
if (comm->me == 0) {
const char *str = (const char *) ("Resetting global state of Fix %s "
"Style %s from restart file info\n");
if (screen) fprintf(screen,str,fix[ifix]->id,fix[ifix]->style);
if (logfile) fprintf(logfile,str,fix[ifix]->id,fix[ifix]->style);
if (screen)
fprintf(screen,"Resetting global fix info from restart file:\n");
if (logfile)
fprintf(logfile,"Resetting global fix info from restart file:\n");
if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
fix[ifix]->style,fix[ifix]->id);
if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
fix[ifix]->style,fix[ifix]->id);
}
}
@ -833,14 +840,19 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
for (int i = 0; i < nfix_restart_peratom; i++)
if (strcmp(id_restart_peratom[i],fix[ifix]->id) == 0 &&
strcmp(style_restart_peratom[i],fix[ifix]->style) == 0) {
used_restart_peratom[i] = 1;
for (int j = 0; j < atom->nlocal; j++)
fix[ifix]->unpack_restart(j,index_restart_peratom[i]);
fix[ifix]->restart_reset = 1;
if (comm->me == 0) {
char *str = (char *) ("Resetting per-atom state of Fix %s Style %s "
"from restart file info\n");
if (screen) fprintf(screen,str,fix[ifix]->id,fix[ifix]->style);
if (logfile) fprintf(logfile,str,fix[ifix]->id,fix[ifix]->style);
if (screen)
fprintf(screen,"Resetting peratom fix info from restart file:\n");
if (logfile)
fprintf(logfile,"Resetting peratom fix info from restart file:\n");
if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
fix[ifix]->style,fix[ifix]->id);
if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
fix[ifix]->style,fix[ifix]->id);
}
}
@ -1158,6 +1170,7 @@ int Modify::read_restart(FILE *fp)
id_restart_global = new char*[nfix_restart_global];
style_restart_global = new char*[nfix_restart_global];
state_restart_global = new char*[nfix_restart_global];
used_restart_global = new int[nfix_restart_global];
}
// read each entry and Bcast to all procs
@ -1182,6 +1195,8 @@ int Modify::read_restart(FILE *fp)
state_restart_global[i] = new char[n];
if (me == 0) fread(state_restart_global[i],sizeof(char),n,fp);
MPI_Bcast(state_restart_global[i],n,MPI_CHAR,0,world);
used_restart_global[i] = 0;
}
// nfix_restart_peratom = # of restart entries with peratom info
@ -1197,6 +1212,7 @@ int Modify::read_restart(FILE *fp)
id_restart_peratom = new char*[nfix_restart_peratom];
style_restart_peratom = new char*[nfix_restart_peratom];
index_restart_peratom = new int[nfix_restart_peratom];
used_restart_peratom = new int[nfix_restart_peratom];
}
// read each entry and Bcast to all procs
@ -1221,6 +1237,7 @@ int Modify::read_restart(FILE *fp)
maxsize += n;
index_restart_peratom[i] = i;
used_restart_peratom[i] = 0;
}
return maxsize;
@ -1228,11 +1245,36 @@ int Modify::read_restart(FILE *fp)
/* ----------------------------------------------------------------------
delete all lists of restart file Fix info
if flag set, print list of restart file info not assigned to new fixes
------------------------------------------------------------------------- */
void Modify::restart_deallocate()
void Modify::restart_deallocate(int flag)
{
if (nfix_restart_global) {
if (flag && comm->me == 0) {
int i;
for (i = 0; i < nfix_restart_global; i++)
if (used_restart_global[i] == 0) break;
if (i == nfix_restart_global) {
if (screen)
fprintf(screen,"All restart file global fix info "
"was re-assigned\n");
if (logfile)
fprintf(logfile,"All restart file global fix info "
"was re-assigned\n");
} else {
if (screen) fprintf(screen,"Unused restart file global fix info:\n");
if (logfile) fprintf(logfile,"Unused restart file global fix info:\n");
for (i = 0; i < nfix_restart_global; i++) {
if (used_restart_global[i]) continue;
if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
style_restart_global[i],id_restart_global[i]);
if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
style_restart_global[i],id_restart_global[i]);
}
}
}
for (int i = 0; i < nfix_restart_global; i++) {
delete [] id_restart_global[i];
delete [] style_restart_global[i];
@ -1241,9 +1283,34 @@ void Modify::restart_deallocate()
delete [] id_restart_global;
delete [] style_restart_global;
delete [] state_restart_global;
delete [] used_restart_global;
}
if (nfix_restart_peratom) {
if (flag && comm->me == 0) {
int i;
for (i = 0; i < nfix_restart_peratom; i++)
if (used_restart_peratom[i] == 0) break;
if (i == nfix_restart_peratom) {
if (screen)
fprintf(screen,"All restart file peratom fix info "
"was re-assigned\n");
if (logfile)
fprintf(logfile,"All restart file peratom fix info "
"was re-assigned\n");
} else {
if (screen) fprintf(screen,"Unused restart file peratom fix info:\n");
if (logfile) fprintf(logfile,"Unused restart file peratom fix info:\n");
for (i = 0; i < nfix_restart_peratom; i++) {
if (used_restart_peratom[i]) continue;
if (screen) fprintf(screen," fix style: %s, fix ID: %s\n",
style_restart_peratom[i],id_restart_peratom[i]);
if (logfile) fprintf(logfile," fix style: %s, fix ID: %s\n",
style_restart_peratom[i],id_restart_peratom[i]);
}
}
}
for (int i = 0; i < nfix_restart_peratom; i++) {
delete [] id_restart_peratom[i];
delete [] style_restart_peratom[i];
@ -1251,6 +1318,7 @@ void Modify::restart_deallocate()
delete [] id_restart_peratom;
delete [] style_restart_peratom;
delete [] index_restart_peratom;
delete [] used_restart_peratom;
}
nfix_restart_global = nfix_restart_peratom = 0;