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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10169 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-28 20:28:22 +00:00
parent 3428df4c4b
commit 6efd2bf08d
3 changed files with 5 additions and 5 deletions
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6
src/GPU/pair_gayberne_gpu.cpp
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@ -71,9 +71,6 @@ enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp), PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp),
gpu_mode(GPU_FORCE) gpu_mode(GPU_FORCE)
{ {
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec)
error->all(FLERR,"Pair gayberne/gpu requires atom style ellipsoid");
quat_nmax = 0; quat_nmax = 0;
quat = NULL; quat = NULL;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
@ -152,6 +149,9 @@ void PairGayBerneGPU::compute(int eflag, int vflag)
void PairGayBerneGPU::init_style() void PairGayBerneGPU::init_style()
{ {
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec)
error->all(FLERR,"Pair gayberne/gpu requires atom style ellipsoid");
if (force->newton_pair) if (force->newton_pair)
error->all(FLERR,"Cannot use newton pair with gayberne/gpu pair style"); error->all(FLERR,"Cannot use newton pair with gayberne/gpu pair style");
if (!atom->ellipsoid_flag) if (!atom->ellipsoid_flag)

2
src/compute_stress_atom.cpp
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@ -192,7 +192,7 @@ void ComputeStressAtom::compute_peratom()
// communicate ghost virials between neighbor procs // communicate ghost virials between neighbor procs
if (force->newton || force->kspace->tip4pflag) if (force->newton || (force->kspace && force->kspace->tip4pflag))
comm->reverse_comm_compute(this); comm->reverse_comm_compute(this);
// zero virial of atoms not in group // zero virial of atoms not in group

2
src/output.cpp
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@ -441,7 +441,7 @@ void Output::write_restart(bigint ntimestep)
timestep is being changed, called by update->reset_timestep() timestep is being changed, called by update->reset_timestep()
reset next timestep values for dumps, restart, thermo output reset next timestep values for dumps, restart, thermo output
reset to smallest value >= new timestep reset to smallest value >= new timestep
if next timestep set by varaible evaluation, if next timestep set by variable evaluation,
eval for ntimestep-1, so current ntimestep can be returned if needed eval for ntimestep-1, so current ntimestep can be returned if needed
no guarantee that variable can be evaluated for ntimestep-1 no guarantee that variable can be evaluated for ntimestep-1
if it depends on computes, but live with that rare case for now if it depends on computes, but live with that rare case for now