ICODE-ADC/lammps
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implement -restart2info command line flag and document it

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This commit is contained in:
Axel Kohlmeyer
2024-08-06 17:14:46 -04:00
parent 40b2b08f23
commit b7bb8083ed
5 changed files with 80 additions and 4 deletions
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31
src/lammps.cpp
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@ -210,6 +210,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
int kokkosflag = 0;
int restart2data = 0;
int restart2dump = 0;
int restart2info = 0;
int restartremap = 0;
int citeflag = 1;
int citescreen = CiteMe::TERSE;
@ -383,6 +384,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
error->universe_all(FLERR,"Invalid command-line argument");
if (restart2dump)
error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump");
if (restart2info)
error->universe_all(FLERR, "Cannot use both -restart2data and -restart2info");
restart2data = 1;
restartfile = arg[iarg+1];
inflag = -1; // skip inflag check
@ -405,6 +408,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
error->universe_all(FLERR,"Invalid command-line argument");
if (restart2data)
error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump");
if (restart2info)
error->universe_all(FLERR, "Cannot use both -restart2dump and -restart2info");
restart2dump = 1;
restartfile = arg[iarg+1];
inflag = -1; // skip inflag check
@ -421,6 +426,23 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
while (iarg < narg && arg[iarg][0] != '-') iarg++;
wlast = iarg;
} else if (strcmp(arg[iarg],"-restart2info") == 0 ||
strcmp(arg[iarg],"-r2info") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
if (restart2data)
error->universe_all(FLERR, "Cannot use both -restart2data and -restart2info");
if (restart2dump)
error->universe_all(FLERR, "Cannot use both -restart2dump and -restart2info");
restart2info = 1;
restartfile = arg[iarg+1];
inflag = -1; // skip inflag check
iarg += 2;
// delimit args for the write_data command
wfirst = iarg;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
wlast = iarg;
} else if (strcmp(arg[iarg],"-screen") == 0 ||
strcmp(arg[iarg],"-sc") == 0) {
if (iarg+2 > narg)
@ -727,15 +749,17 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
// add args between wfirst and wlast to write_data or write_data command
// add "noinit" to write_data to prevent a system init
if (restart2data || restart2dump) {
if (restart2data || restart2dump || restart2info) {
std::string cmd = fmt::format("read_restart {}",restartfile);
if (restartremap) cmd += " remap\n";
input->one(cmd);
if (restart2data) cmd = "write_data ";
else cmd = "write_dump";
else if (restart2dump) cmd = "write_dump";
else cmd = "info system group compute fix";
for (iarg = wfirst; iarg < wlast; iarg++)
cmd += fmt::format(" {}", arg[iarg]);
cmd += " noinit";
if (restart2data || restart2dump)
cmd += " noinit";
input->one(cmd);
error->done(0);
}
@ -1260,6 +1284,7 @@ void _noopt LAMMPS::help()
"-restart2data rfile dfile ... : convert restart to data file (-r2data)\n"
"-restart2dump rfile dgroup dstyle dfile ... \n"
" : convert restart to dump file (-r2dump)\n"
"-restart2info rfile : print info about restart rfile (-r2info)\n"
"-reorder topology-specs : processor reordering (-r)\n"
"-screen none/filename : where to send screen output (-sc)\n"
"-skiprun : skip loops in run and minimize (-sr)\n"