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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12064 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-06-04 15:34:48 +00:00
parent 5593d42f32
commit 9ed1090111
3 changed files with 8 additions and 22 deletions
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26
src/lammps.cpp
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@ -77,8 +77,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
int logflag = 0; int logflag = 0;
int partscreenflag = 0; int partscreenflag = 0;
int partlogflag = 0; int partlogflag = 0;
int cudaflag = -1; int cudaflag = 0;
int kokkosflag = -1; int kokkosflag = 0;
int restartflag = 0; int restartflag = 0;
int citeflag = 1; int citeflag = 1;
int helpflag = 0; int helpflag = 0;
@ -428,18 +428,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
// create Cuda class if USER-CUDA installed, unless explicitly switched off // create Cuda class if USER-CUDA installed, unless explicitly switched off
// instantiation creates dummy Cuda class if USER-CUDA is not installed // instantiation creates dummy Cuda class if USER-CUDA is not installed
if (cudaflag == 0) { cuda = NULL;
cuda = NULL; if (cudaflag == 1) {
} else if (cudaflag == 1) {
cuda = new Cuda(this); cuda = new Cuda(this);
if (!cuda->cuda_exists) if (!cuda->cuda_exists)
error->all(FLERR,"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) {
delete cuda;
cuda = NULL;
}
} }
int me; int me;
@ -450,18 +443,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
// instantiation creates dummy Kokkos class if KOKKOS is not installed // instantiation creates dummy Kokkos class if KOKKOS is not installed
// add args between kkfirst and kklast to Kokkos instantiation // add args between kkfirst and kklast to Kokkos instantiation
if (kokkosflag == 0) { kokkos = NULL;
kokkos = NULL; if (kokkosflag == 1) {
} else if (kokkosflag == 1) {
kokkos = new KokkosLMP(this,kklast-kkfirst,&arg[kkfirst]); kokkos = new KokkosLMP(this,kklast-kkfirst,&arg[kkfirst]);
if (!kokkos->kokkos_exists) if (!kokkos->kokkos_exists)
error->all(FLERR,"Cannot use -kokkos on without KOKKOS installed"); 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); MPI_Comm_rank(world,&me);

2
src/output.cpp
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@ -515,7 +515,7 @@ void Output::reset_timestep(bigint ntimestep)
next_thermo = static_cast<bigint> next_thermo = static_cast<bigint>
(input->variable->compute_equal(ivar_thermo)); (input->variable->compute_equal(ivar_thermo));
if (next_thermo < ntimestep) if (next_thermo < ntimestep)
error->all(FLERR,"Thermo every variable returned a bad timestep"); error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
update->ntimestep++; update->ntimestep++;
next_thermo = MIN(next_thermo,update->laststep); next_thermo = MIN(next_thermo,update->laststep);
modify->addstep_compute(next_thermo); modify->addstep_compute(next_thermo);

2
src/rerun.cpp
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@ -127,7 +127,7 @@ void Rerun::command(int narg, char **arg)
// perform the psuedo run // perform the psuedo run
// invoke lmp->init() only once // invoke lmp->init() only once
// read all relevant snapshots // read all relevant snapshots
// uset setup_minimal() since atoms are already owned by correct procs // use setup_minimal() since atoms are already owned by correct procs
// addstep_compute_all() insures energy/virial computed on every snapshot // addstep_compute_all() insures energy/virial computed on every snapshot
update->whichflag = 1; update->whichflag = 1;