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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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78
src/lammps.cpp
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@ -81,7 +81,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
if (strcmp(arg[iarg],"-partition") == 0 ||
strcmp(arg[iarg],"-p") == 0) {
universe->existflag = 1;
if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
if (iarg+2 > narg) error->universe_all(FLERR,"Invalid command-line argument");
iarg++;
while (iarg < narg && arg[iarg][0] != '-') {
universe->add_world(arg[iarg]);
@ -89,50 +89,50 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
}
} else if (strcmp(arg[iarg],"-in") == 0 ||
strcmp(arg[iarg],"-i") == 0) {
if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
if (iarg+2 > narg) error->universe_all(FLERR,"Invalid command-line argument");
inflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-screen") == 0 ||
strcmp(arg[iarg],"-sc") == 0) {
if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
if (iarg+2 > narg) error->universe_all(FLERR,"Invalid command-line argument");
screenflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-log") == 0 ||
strcmp(arg[iarg],"-l") == 0) {
if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
if (iarg+2 > narg) error->universe_all(FLERR,"Invalid command-line argument");
logflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-var") == 0 ||
strcmp(arg[iarg],"-v") == 0) {
if (iarg+3 > narg) error->universe_all("Invalid command-line argument");
if (iarg+3 > narg) error->universe_all(FLERR,"Invalid command-line argument");
iarg += 2;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
} else if (strcmp(arg[iarg],"-echo") == 0 ||
strcmp(arg[iarg],"-e") == 0) {
if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
if (iarg+2 > narg) error->universe_all(FLERR,"Invalid command-line argument");
iarg += 2;
} else if (strcmp(arg[iarg],"-pscreen") == 0 ||
strcmp(arg[iarg],"-ps") == 0) {
if (iarg+2 > narg)
error->universe_all("Invalid command-line argument");
error->universe_all(FLERR,"Invalid command-line argument");
partscreenflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-plog") == 0 ||
strcmp(arg[iarg],"-pl") == 0) {
if (iarg+2 > narg)
error->universe_all("Invalid command-line argument");
error->universe_all(FLERR,"Invalid command-line argument");
partlogflag = iarg + 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-cuda") == 0 ||
strcmp(arg[iarg],"-c") == 0) {
if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
if (iarg+2 > narg) error->universe_all(FLERR,"Invalid command-line argument");
if (strcmp(arg[iarg+1],"on") == 0) cudaflag = 1;
else if (strcmp(arg[iarg+1],"off") == 0) cudaflag = 0;
else error->universe_all("Invalid command-line argument");
else error->universe_all(FLERR,"Invalid command-line argument");
iarg += 2;
} else if (strcmp(arg[iarg],"-suffix") == 0 ||
strcmp(arg[iarg],"-sf") == 0) {
if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
if (iarg+2 > narg) error->universe_all(FLERR,"Invalid command-line argument");
delete [] suffix;
int n = strlen(arg[iarg+1]) + 1;
suffix = new char[n];
@ -141,10 +141,10 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
iarg += 2;
} else if (strcmp(arg[iarg],"-help") == 0 ||
strcmp(arg[iarg],"-h") == 0) {
if (iarg+1 > narg) error->universe_all("Invalid command-line argument");
if (iarg+1 > narg) error->universe_all(FLERR,"Invalid command-line argument");
helpflag = 1;
iarg += 1;
} else error->universe_all("Invalid command-line argument");
} else error->universe_all(FLERR,"Invalid command-line argument");
}
// if no partition command-line switch, universe is one world w/ all procs
@ -154,22 +154,22 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
// sum of procs in all worlds must equal total # of procs
if (!universe->consistent())
error->universe_all("Processor partitions are inconsistent");
error->universe_all(FLERR,"Processor partitions are inconsistent");
// universe cannot use stdin for input file
if (universe->existflag && inflag == 0)
error->universe_all("Must use -in switch with multiple partitions");
error->universe_all(FLERR,"Must use -in switch with multiple partitions");
// if no partition command-line switch, cannot use -pscreen option
if (universe->existflag == 0 && partscreenflag)
error->universe_all("Can only use -pscreen with multiple partitions");
error->universe_all(FLERR,"Can only use -pscreen with multiple partitions");
// if no partition command-line switch, cannot use -plog option
if (universe->existflag == 0 && partlogflag)
error->universe_all("Can only use -plog with multiple partitions");
error->universe_all(FLERR,"Can only use -plog with multiple partitions");
// set universe screen and logfile
@ -181,18 +181,18 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
else {
universe->uscreen = fopen(arg[screenflag],"w");
if (universe->uscreen == NULL)
error->universe_one("Cannot open universe screen file");
error->universe_one(FLERR,"Cannot open universe screen file");
}
if (logflag == 0) {
universe->ulogfile = fopen("log.lammps","w");
if (universe->ulogfile == NULL)
error->universe_one("Cannot open log.lammps");
error->universe_one(FLERR,"Cannot open log.lammps");
} else if (strcmp(arg[logflag],"none") == 0)
universe->ulogfile = NULL;
else {
universe->ulogfile = fopen(arg[logflag],"w");
if (universe->ulogfile == NULL)
error->universe_one("Cannot open universe log file");
error->universe_one(FLERR,"Cannot open universe log file");
}
}
@ -219,7 +219,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
if (infile == NULL) {
char str[128];
sprintf(str,"Cannot open input script %s",arg[inflag]);
error->one(str);
error->one(FLERR,str);
}
}
@ -244,14 +244,14 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
char str[32];
sprintf(str,"screen.%d",universe->iworld);
screen = fopen(str,"w");
if (screen == NULL) error->one("Cannot open screen file");
if (screen == NULL) error->one(FLERR,"Cannot open screen file");
} else if (strcmp(arg[screenflag],"none") == 0)
screen = NULL;
else {
char str[128];
sprintf(str,"%s.%d",arg[screenflag],universe->iworld);
screen = fopen(str,"w");
if (screen == NULL) error->one("Cannot open screen file");
if (screen == NULL) error->one(FLERR,"Cannot open screen file");
}
else if (strcmp(arg[partscreenflag],"none") == 0)
screen = NULL;
@ -259,7 +259,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
char str[128];
sprintf(str,"%s.%d",arg[partscreenflag],universe->iworld);
screen = fopen(str,"w");
if (screen == NULL) error->one("Cannot open screen file");
if (screen == NULL) error->one(FLERR,"Cannot open screen file");
} else screen = NULL;
if (me == 0)
@ -268,14 +268,14 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
char str[32];
sprintf(str,"log.lammps.%d",universe->iworld);
logfile = fopen(str,"w");
if (logfile == NULL) error->one("Cannot open logfile");
if (logfile == NULL) error->one(FLERR,"Cannot open logfile");
} else if (strcmp(arg[logflag],"none") == 0)
logfile = NULL;
else {
char str[128];
sprintf(str,"%s.%d",arg[logflag],universe->iworld);
logfile = fopen(str,"w");
if (logfile == NULL) error->one("Cannot open logfile");
if (logfile == NULL) error->one(FLERR,"Cannot open logfile");
}
else if (strcmp(arg[partlogflag],"none") == 0)
logfile = NULL;
@ -283,7 +283,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
char str[128];
sprintf(str,"%s.%d",arg[partlogflag],universe->iworld);
logfile = fopen(str,"w");
if (logfile == NULL) error->one("Cannot open logfile");
if (logfile == NULL) error->one(FLERR,"Cannot open logfile");
} else logfile = NULL;
if (me == 0) {
@ -291,7 +291,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
if (infile == NULL) {
char str[128];
sprintf(str,"Cannot open input script %s",arg[inflag]);
error->one(str);
error->one(FLERR,str);
}
} else infile = NULL;
@ -325,34 +325,34 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
// check datatype settings in lmptype.h
if (sizeof(smallint) != sizeof(int))
error->all("Smallint setting in lmptype.h is invalid");
error->all(FLERR,"Smallint setting in lmptype.h is invalid");
if (sizeof(tagint) < sizeof(smallint))
error->all("Tagint setting in lmptype.h is invalid");
error->all(FLERR,"Tagint setting in lmptype.h is invalid");
if (sizeof(bigint) < sizeof(tagint))
error->all("Bigint setting in lmptype.h is invalid");
error->all(FLERR,"Bigint setting in lmptype.h is invalid");
int mpisize;
MPI_Type_size(MPI_LMP_TAGINT,&mpisize);
if (mpisize != sizeof(tagint))
error->all("MPI_LMP_TAGINT and tagint in lmptype.h are not compatible");
error->all(FLERR,"MPI_LMP_TAGINT and tagint in lmptype.h are not compatible");
MPI_Type_size(MPI_LMP_BIGINT,&mpisize);
if (mpisize != sizeof(bigint))
error->all("MPI_LMP_BIGINT and bigint in lmptype.h are not compatible");
error->all(FLERR,"MPI_LMP_BIGINT and bigint in lmptype.h are not compatible");
#ifdef LAMMPS_SMALLBIG
if (sizeof(smallint) != 4 || sizeof(tagint) != 4 || sizeof(bigint) != 8)
error->all("Small, tag, big integers are not sized correctly");
error->all(FLERR,"Small, tag, big integers are not sized correctly");
#endif
#ifdef LAMMPS_BIGBIG
if (sizeof(smallint) != 4 || sizeof(tagint) != 8 || sizeof(bigint) != 8)
error->all("Small, tag, big integers are not sized correctly");
error->all(FLERR,"Small, tag, big integers are not sized correctly");
#endif
#ifdef LAMMPS_SMALLSMALL
if (sizeof(smallint) != 4 || sizeof(tagint) != 4 || sizeof(bigint) != 4)
error->all("Small, tag, big integers are not sized correctly");
error->all(FLERR,"Small, tag, big integers are not sized correctly");
#endif
if (sizeof(tagint) == 8) error->all("64-bit atom IDs are not yet supported");
if (sizeof(tagint) == 8) error->all(FLERR,"64-bit atom IDs are not yet supported");
// create CUDA class if USER-CUDA installed, unless explicitly switched off
// instantiation creates dummy CUDA class if USER-CUDA is not installed
@ -362,7 +362,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
} else if (cudaflag == 1) {
cuda = new Cuda(this);
if (!cuda->cuda_exists)
error->all("Cannot use -cuda on without USER-CUDA installed");
error->all(FLERR,"Cannot use -cuda on without USER-CUDA installed");
} else {
cuda = new Cuda(this);
if (!cuda->cuda_exists) {
@ -373,7 +373,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
int me;
MPI_Comm_rank(world,&me);
if (cuda && me == 0) error->message("USER-CUDA mode is enabled");
if (cuda && me == 0) error->message(FLERR,"USER-CUDA mode is enabled");
// allocate input class now that MPI is fully setup