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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-08-14 16:30:03 +00:00
parent 405a2fd487
commit 0f6eb0877e
59 changed files with 9668 additions and 304 deletions
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20
src/lammps.cpp
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@ -45,6 +45,7 @@
#include "accelerator_cuda.h"
#include "accelerator_kokkos.h"
#include "accelerator_omp.h"
#include "accelerator_intel.h"
#include "timer.h"
#include "memory.h"
#include "error.h"
@ -84,7 +85,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
int citeflag = 1;
int helpflag = 0;
suffix = NULL;
suffix = suffix2 = NULL;
suffix_enable = 0;
char *rfile = NULL;
char *dfile = NULL;
@ -172,6 +173,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
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");
}
suffix_enable = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"-reorder") == 0 ||
@ -535,6 +541,7 @@ LAMMPS::~LAMMPS()
delete cuda;
delete kokkos;
delete [] suffix;
delete [] suffix2;
delete input;
delete universe;
@ -571,7 +578,7 @@ void LAMMPS::create()
if (kokkos) atom = new AtomKokkos(this);
else atom = new Atom(this);
atom->create_avec("atomic",0,NULL,suffix);
atom->create_avec("atomic",0,NULL,1);
group = new Group(this);
force = new Force(this); // must be after group, to create temperature
@ -590,13 +597,20 @@ void LAMMPS::create()
invoke package-specific setup commands
called from LAMMPS constructor and after clear() command
only invoke if suffix is set and enabled
also check if suffix2 is set
------------------------------------------------------------------------- */
void LAMMPS::post_create()
{
if (suffix && suffix_enable) {
if (!suffix_enable) return;
if (suffix) {
if (strcmp(suffix,"gpu") == 0) input->one("package gpu force/neigh 0 0 1");
if (strcmp(suffix,"omp") == 0) input->one("package omp *");
if (strcmp(suffix,"intel") == 0)
input->one("package intel * mixed balance -1");
}
if (suffix2) {
if (strcmp(suffix,"omp") == 0) input->one("package omp *");
}
}