ICODE-ADC/lammps
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add a hidden "noinit" flag to write_dump that works the same as for write_data

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This commit is contained in:
Axel Kohlmeyer
2024-08-05 19:31:21 -04:00
parent d9e0847c3b
commit 89debb2141
2 changed files with 14 additions and 9 deletions
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9
src/lammps.cpp
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@ -382,8 +382,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
if (iarg+3 > narg) if (iarg+3 > narg)
error->universe_all(FLERR,"Invalid command-line argument"); error->universe_all(FLERR,"Invalid command-line argument");
if (restart2dump) if (restart2dump)
error->universe_all(FLERR, error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump");
"Cannot use both -restart2data and -restart2dump");
restart2data = 1; restart2data = 1;
restartfile = arg[iarg+1]; restartfile = arg[iarg+1];
inflag = -1; // skip inflag check inflag = -1; // skip inflag check
@ -405,8 +404,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
if (iarg+3 > narg) if (iarg+3 > narg)
error->universe_all(FLERR,"Invalid command-line argument"); error->universe_all(FLERR,"Invalid command-line argument");
if (restart2data) if (restart2data)
error->universe_all(FLERR, error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump");
"Cannot use both -restart2data and -restart2dump");
restart2dump = 1; restart2dump = 1;
restartfile = arg[iarg+1]; restartfile = arg[iarg+1];
inflag = -1; // skip inflag check inflag = -1; // skip inflag check
@ -728,7 +726,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
// if either restart conversion option was used, invoke 2 commands and quit // 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 args between wfirst and wlast to write_data or write_data command
// add "noinit" to write_data to prevent a system init // add "noinit" to write_data to prevent a system init
// write_dump will just give a warning message about no init
if (restart2data || restart2dump) { if (restart2data || restart2dump) {
std::string cmd = fmt::format("read_restart {}",restartfile); std::string cmd = fmt::format("read_restart {}",restartfile);
@ -738,7 +735,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
else cmd = "write_dump"; else cmd = "write_dump";
for (iarg = wfirst; iarg < wlast; iarg++) for (iarg = wfirst; iarg < wlast; iarg++)
cmd += fmt::format(" {}", arg[iarg]); cmd += fmt::format(" {}", arg[iarg]);
if (restart2data) cmd += " noinit"; cmd += " noinit";
input->one(cmd); input->one(cmd);
error->done(0); error->done(0);
} }

14
src/write_dump.cpp
View File

@ -57,9 +57,17 @@ void WriteDump::command(int narg, char **arg)
dumpargs[2] = arg[1]; // dump style dumpargs[2] = arg[1]; // dump style
dumpargs[3] = utils::strdup(std::to_string(dumpfreq)); // dump frequency dumpargs[3] = utils::strdup(std::to_string(dumpfreq)); // dump frequency
for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i]; // copy arguments up to modify, but skip over "noinit" if present
int noinitwarn = 0;
for (int i = 2; i < modindex; ++i) {
if (strcmp(arg[i], "noinit") == 0) {
noinitwarn = 1;
} else {
dumpargs[i + 2 - noinitwarn] = arg[i];
}
}
auto *dump = output->add_dump(modindex + 2, dumpargs); auto *dump = output->add_dump(modindex + 2 - noinitwarn, dumpargs);
try { try {
if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]); if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]);
@ -75,7 +83,7 @@ void WriteDump::command(int narg, char **arg)
if (strcmp(arg[1], "image") == 0) (dynamic_cast<DumpImage *>(dump))->multifile_override = 1; if (strcmp(arg[1], "image") == 0) (dynamic_cast<DumpImage *>(dump))->multifile_override = 1;
if (strcmp(arg[1], "cfg") == 0) (dynamic_cast<DumpCFG *>(dump))->multifile_override = 1; if (strcmp(arg[1], "cfg") == 0) (dynamic_cast<DumpCFG *>(dump))->multifile_override = 1;
if ((update->first_update == 0) && (comm->me == 0)) if ((update->first_update == 0) && (comm->me == 0) && (noinitwarn == 0))
error->warning(FLERR, "Calling write_dump before a full system init."); error->warning(FLERR, "Calling write_dump before a full system init.");
dump->init(); dump->init();