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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms

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# Resolved Conflicts:
#	doc/Manual.html
#	doc/Manual.txt
#	src/compute_rdf.cpp
#	src/compute_rdf.h
#	src/info.cpp
This commit is contained in:
Axel Kohlmeyer
2015-10-06 07:35:24 -04:00
parent 7efb97e033 da1e4e4f25
commit bfb019efa9
35 changed files with 830 additions and 607 deletions
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38
src/lammps.cpp
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@ -203,16 +203,25 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
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];
strcpy(suffix,arg[iarg+1]);
// set 2nd suffix = "omp" when suffix = "intel"
if (strcmp(suffix,"intel") == 0) {
suffix2 = new char[4];
strcpy(suffix2,"omp");
}
delete [] suffix2;
suffix_enable = 1;
iarg += 2;
// hybrid option to set fall-back for suffix2
if (strcmp(arg[iarg+1],"hybrid") == 0) {
if (iarg+4 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
int n = strlen(arg[iarg+2]) + 1;
suffix = new char[n];
strcpy(suffix,arg[iarg+2]);
n = strlen(arg[iarg+3]) + 1;
suffix2 = new char[n];
strcpy(suffix2,arg[iarg+3]);
iarg += 4;
} else {
int n = strlen(arg[iarg+1]) + 1;
suffix = new char[n];
strcpy(suffix,arg[iarg+1]);
iarg += 2;
}
} else if (strcmp(arg[iarg],"-reorder") == 0 ||
strcmp(arg[iarg],"-ro") == 0) {
if (iarg+3 > narg)
@ -669,7 +678,6 @@ void LAMMPS::create()
/* ----------------------------------------------------------------------
check suffix consistency with installed packages
turn off suffix2 = omp if USER-OMP is not installed
invoke package-specific deafult package commands
only invoke if suffix is set and enabled
also check if suffix2 is set
@ -702,19 +710,13 @@ void LAMMPS::post_create()
if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP"))
error->all(FLERR,"Using suffix omp without USER-OMP package installed");
// suffix2 only currently set by -sf intel
// unset if LAMMPS was not built with USER-OMP package
if (suffix2 && strcmp(suffix2,"omp") == 0 && !modify->check_package("OMP")) {
delete [] suffix2;
suffix2 = NULL;
}
if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1");
if (strcmp(suffix,"intel") == 0) input->one("package intel 1");
if (strcmp(suffix,"omp") == 0) input->one("package omp 0");
if (suffix2) {
if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 1");
if (strcmp(suffix2,"intel") == 0) input->one("package intel 1");
if (strcmp(suffix2,"omp") == 0) input->one("package omp 0");
}