ICODE-ADC/lammps
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added -restart2dump command-line option

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This commit is contained in:
Steve Plimpton
2018-10-18 14:24:48 -06:00
parent 4015b36a1a
commit d9dd80b368
2 changed files with 126 additions and 56 deletions
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80
src/lammps.cpp
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@ -121,8 +121,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
int partscreenflag = 0;
int partlogflag = 0;
int kokkosflag = 0;
int restartflag = 0;
int restartremapflag = 0;
int restart2data = 0;
int restart2dump = 0;
int restartremap = 0;
int citeflag = 1;
int helpflag = 0;
@ -132,9 +133,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
else exename = NULL;
packargs = NULL;
num_package = 0;
char *rfile = NULL;
char *dfile = NULL;
int wdfirst,wdlast;
char *restartfile = NULL;
int wfirst,wlast;
int kkfirst,kklast;
int npack = 0;
@ -248,26 +248,49 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
universe->reorder(arg[iarg+1],arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg],"-restart") == 0 ||
strcmp(arg[iarg],"-r") == 0) {
} else if (strcmp(arg[iarg],"-restart2data") == 0 ||
strcmp(arg[iarg],"-r2data") == 0) {
if (iarg+3 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
restartflag = 1;
rfile = arg[iarg+1];
dfile = arg[iarg+2];
if (restart2dump)
error->universe_all(FLERR,
"Cannot use both -restart2data and -restart2dump");
restart2data = 1;
restartfile = arg[iarg+1];
// check for restart remap flag
if (strcmp(dfile,"remap") == 0) {
if (strcmp(arg[iarg+2],"remap") == 0) {
if (iarg+4 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
restartremapflag = 1;
dfile = arg[iarg+3];
restartremap = 1;
iarg++;
}
iarg += 3;
// delimit any extra args for the write_data command
wdfirst = iarg;
iarg += 2;
// delimit args for the write_data command
wfirst = iarg;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
wdlast = iarg;
wlast = iarg;
} else if (strcmp(arg[iarg],"-restart2dump") == 0 ||
strcmp(arg[iarg],"-r2dump") == 0) {
if (iarg+3 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
if (restart2data)
error->universe_all(FLERR,
"Cannot use both -restart2data and -restart2dump");
restart2dump = 1;
restartfile = arg[iarg+1];
// check for restart remap flag
if (strcmp(arg[iarg+2],"remap") == 0) {
if (iarg+4 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
restartremap = 1;
iarg++;
}
iarg += 2;
// delimit args for the write_dump command
wfirst = iarg;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
wlast = iarg;
} else if (strcmp(arg[iarg],"-screen") == 0 ||
strcmp(arg[iarg],"-sc") == 0) {
@ -547,6 +570,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
input = new Input(this,narg,arg);
// copy package cmdline arguments
if (npack > 0) {
num_package = npack;
packargs = new char**[npack];
@ -573,19 +597,21 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
error->done(0);
}
// if restartflag set, invoke 2 commands and quit
// add args between wdfirst and wdlast to write_data command
// also add "noinit" to prevent write_data from doing system init
// if either restart conversion option was used, invoke 2 commands and quit
// add args between wfirst and wlast to write_data or write_data command
// add "noinit" to write_data to prevent a system init
// write_dump will just give a warning message about no init
if (restartflag) {
char cmd[128];
snprintf(cmd,128,"read_restart %s\n",rfile);
if (restartremapflag) strcat(cmd," remap\n");
if (restart2data || restart2dump) {
char cmd[256];
snprintf(cmd,256,"read_restart %s\n",restartfile);
if (restartremap) strcat(cmd," remap\n");
input->one(cmd);
snprintf(cmd,128,"write_data %s",dfile);
for (iarg = wdfirst; iarg < wdlast; iarg++)
if (restart2data) snprintf(cmd,256,"write_data");
else snprintf(cmd,256,"write_dump");
for (iarg = wfirst; iarg < wlast; iarg++)
sprintf(&cmd[strlen(cmd)]," %s",arg[iarg]);
strcat(cmd," noinit\n");
if (restart2data) strcat(cmd," noinit\n");
input->one(cmd);
error->done(0);
}