ICODE-ADC/lammps
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Merge branch 'master' into more-fmtlib-and-string

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# Conflicts:
#	src/write_restart.cpp
This commit is contained in:
Axel Kohlmeyer
2020-06-05 11:13:44 -04:00
parent 9ba84f37d7 863828540a
commit f547d66104
63 changed files with 648 additions and 849 deletions
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54
src/lammps.cpp
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@ -400,20 +400,25 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
else {
universe->uscreen = fopen(arg[screenflag],"w");
if (universe->uscreen == NULL)
error->universe_one(FLERR,"Cannot open universe screen file");
error->universe_one(FLERR,fmt::format("Cannot open universe screen "
"file {}: {}",arg[screenflag],
utils::getsyserror()));
}
if (logflag == 0) {
if (helpflag == 0) {
universe->ulogfile = fopen("log.lammps","w");
if (universe->ulogfile == NULL)
error->universe_warn(FLERR,"Cannot open log.lammps for writing");
error->universe_warn(FLERR,"Cannot open log.lammps for writing: "
+ utils::getsyserror());
}
} else if (strcmp(arg[logflag],"none") == 0)
universe->ulogfile = NULL;
else {
universe->ulogfile = fopen(arg[logflag],"w");
if (universe->ulogfile == NULL)
error->universe_one(FLERR,"Cannot open universe log file");
error->universe_one(FLERR,fmt::format("Cannot open universe log "
"file {}: {}",arg[logflag],
utils::getsyserror()));
}
}
@ -436,11 +441,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
if (universe->me == 0) {
if (inflag == 0) infile = stdin;
else infile = fopen(arg[inflag],"r");
if (infile == NULL) {
char str[128];
snprintf(str,128,"Cannot open input script %s",arg[inflag]);
error->one(FLERR,str);
}
if (infile == NULL)
error->one(FLERR,fmt::format("Cannot open input script {}: {}",
arg[inflag], utils::getsyserror()));
}
if ((universe->me == 0) && !helpflag)
@ -463,47 +466,58 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
if (screenflag == 0) {
str = fmt::format("screen.{}",universe->iworld);
screen = fopen(str.c_str(),"w");
if (screen == NULL) error->one(FLERR,"Cannot open screen file");
if (screen == NULL)
error->one(FLERR,fmt::format("Cannot open screen file {}: {}",
str,utils::getsyserror()));
} else if (strcmp(arg[screenflag],"none") == 0) {
screen = NULL;
} else {
str = fmt::format("{}.{}",arg[screenflag],universe->iworld);
screen = fopen(str.c_str(),"w");
if (screen == NULL) error->one(FLERR,"Cannot open screen file");
if (screen == NULL)
error->one(FLERR,fmt::format("Cannot open screen file {}: {}",
arg[screenflag],utils::getsyserror()));
}
} else if (strcmp(arg[partscreenflag],"none") == 0) {
screen = NULL;
} else {
str = fmt::format("{}.{}",arg[partscreenflag],universe->iworld);
screen = fopen(str.c_str(),"w");
if (screen == NULL) error->one(FLERR,"Cannot open screen file");
if (screen == NULL)
error->one(FLERR,fmt::format("Cannot open screen file {}: {}",
str,utils::getsyserror()));
}
if (partlogflag == 0) {
if (logflag == 0) {
str = fmt::format("log.lammps.{}",universe->iworld);
logfile = fopen(str.c_str(),"w");
if (logfile == NULL) error->one(FLERR,"Cannot open logfile");
if (logfile == NULL)
error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
str, utils::getsyserror()));
} else if (strcmp(arg[logflag],"none") == 0) {
logfile = NULL;
} else {
str = fmt::format("{}.{}",arg[logflag],universe->iworld);
logfile = fopen(str.c_str(),"w");
if (logfile == NULL) error->one(FLERR,"Cannot open logfile");
if (logfile == NULL)
error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
str, utils::getsyserror()));
}
} else if (strcmp(arg[partlogflag],"none") == 0) {
logfile = NULL;
} else {
str = fmt::format("{}.{}",arg[partlogflag],universe->iworld);
logfile = fopen(str.c_str(),"w");
if (logfile == NULL) error->one(FLERR,"Cannot open logfile");
if (logfile == NULL)
error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
str, utils::getsyserror()));
}
infile = fopen(arg[inflag],"r");
if (infile == NULL) {
str = fmt::format("Cannot open input script {}",arg[inflag]);
error->one(FLERR,str.c_str());
}
if (infile == NULL)
error->one(FLERR,fmt::format("Cannot open input script {}: {}",
arg[inflag], utils::getsyserror()));
}
// screen and logfile messages for universe and world
@ -614,13 +628,13 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
if (restart2data || restart2dump) {
std::string cmd = fmt::format("read_restart {}",restartfile);
if (restartremap) cmd += " remap\n";
input->one(cmd.c_str());
input->one(cmd);
if (restart2data) cmd = "write_data ";
else cmd = "write_dump";
for (iarg = wfirst; iarg < wlast; iarg++)
cmd += fmt::format(" {}", arg[iarg]);
if (restart2data) cmd += " noinit";
input->one(cmd.c_str());
input->one(cmd);
error->done(0);
}
}