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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11521 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-02-11 00:09:44 +00:00
parent 243a4f5703
commit 0064c5bcce
5 changed files with 128 additions and 5 deletions
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47
src/lammps.cpp
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@ -42,6 +42,7 @@
#include "output.h"
#include "citeme.h"
#include "accelerator_cuda.h"
#include "accelerator_kokkos.h"
#include "accelerator_omp.h"
#include "timer.h"
#include "memory.h"
@ -75,6 +76,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
int partscreenflag = 0;
int partlogflag = 0;
int cudaflag = -1;
int kokkosflag = -1;
int restartflag = 0;
int citeflag = 1;
int helpflag = 0;
@ -84,6 +86,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
char *rfile = NULL;
char *dfile = NULL;
int wdfirst,wdlast;
int kkfirst,kklast;
int iarg = 1;
while (iarg < narg) {
@ -146,6 +149,18 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
else if (strcmp(arg[iarg+1],"off") == 0) cudaflag = 0;
else error->universe_all(FLERR,"Invalid command-line argument");
iarg += 2;
} else if (strcmp(arg[iarg],"-kokkos") == 0 ||
strcmp(arg[iarg],"-k") == 0) {
if (iarg+2 > narg)
error->universe_all(FLERR,"Invalid command-line argument");
if (strcmp(arg[iarg+1],"on") == 0) kokkosflag = 1;
else if (strcmp(arg[iarg+1],"off") == 0) kokkosflag = 0;
else error->universe_all(FLERR,"Invalid command-line argument");
iarg += 2;
// delimit any extra args for the Kokkos instantiation
kkfirst = iarg;
while (iarg < narg && arg[iarg][0] != '-') iarg++;
kklast = iarg;
} else if (strcmp(arg[iarg],"-suffix") == 0 ||
strcmp(arg[iarg],"-sf") == 0) {
if (iarg+2 > narg)
@ -403,8 +418,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
error->all(FLERR,"Small to big integers are not sized correctly");
#endif
// create CUDA class if USER-CUDA installed, unless explicitly switched off
// instantiation creates dummy CUDA class if USER-CUDA is not installed
// create Cuda class if USER-CUDA installed, unless explicitly switched off
// instantiation creates dummy Cuda class if USER-CUDA is not installed
if (cudaflag == 0) {
cuda = NULL;
@ -424,6 +439,27 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
MPI_Comm_rank(world,&me);
if (cuda && me == 0) error->message(FLERR,"USER-CUDA mode is enabled");
// create Kokkos class if KOKKOS installed, unless explicitly switched off
// instantiation creates dummy Kokkos class if KOKKOS is not installed
// add args between kkfirst and kklast to Kokkos instantiation
if (kokkosflag == 0) {
kokkos = NULL;
} else if (kokkosflag == 1) {
kokkos = new KokkosLMP(this,kklast-kkfirst,&arg[kkfirst]);
if (!kokkos->kokkos_exists)
error->all(FLERR,"Cannot use -kokkos on without KOKKOS installed");
} else {
kokkos = new KokkosLMP(this,kklast-kkfirst,&arg[kkfirst]);
if (!kokkos->kokkos_exists) {
delete kokkos;
kokkos = NULL;
}
}
MPI_Comm_rank(world,&me);
if (kokkos && me == 0) error->message(FLERR,"KOKKOS mode is enabled");
// allocate CiteMe class if enabled
if (citeflag) citeme = new CiteMe(this);
@ -445,8 +481,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
error->done();
}
// if restartflag set, process 2 command and quit
// add args between wdfirst and wdlast to write_data
// if restartflag set, invoke 2 commands and quit
// add args between wdfirst and wdlast to write_data command
// also add "noinit" to prevent write_data from doing system init
if (restartflag) {
@ -487,6 +523,7 @@ LAMMPS::~LAMMPS()
if (world != universe->uworld) MPI_Comm_free(&world);
delete cuda;
delete kokkos;
delete [] suffix;
delete input;
@ -556,6 +593,7 @@ void LAMMPS::post_create()
void LAMMPS::init()
{
if (cuda) cuda->accelerator(0,NULL);
if (kokkos) kokkos->accelerator(0,NULL);
update->init();
force->init(); // pair must come after update due to minimizer
@ -608,6 +646,7 @@ void LAMMPS::help()
"-echo none/screen/log/both : echoing of input script (-e)\n"
"-in filename : read input from file, not stdin (-i)\n"
"-help : print this help message (-h)\n"
"-kokkos on/off ... : turn KOKKOS mode on or off (-k)\n"
"-log none/filename : where to send log output (-l)\n"
"-nocite : disable writing log.cite file (-nc)\n"
"-partition size1 size2 ... : assign partition sizes (-p)\n"