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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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13
src/GPU/pair_resquared_gpu.cpp
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@ -38,9 +38,6 @@
#include "string.h"
#include "gpu_extra.h"
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
// External functions from cuda library for atom decomposition
int re_gpu_init(const int ntypes, double **shape, double **well,
@ -76,7 +73,7 @@ PairRESquaredGPU::PairRESquaredGPU(LAMMPS *lmp) : PairRESquared(lmp),
{
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec)
error->all("Pair gayberne requires atom style ellipsoid");
error->all(FLERR,"Pair gayberne requires atom style ellipsoid");
quat_nmax = 0;
quat = NULL;
}
@ -139,7 +136,7 @@ void PairRESquaredGPU::compute(int eflag, int vflag)
cpu_time, success, quat);
}
if (!success)
error->one("Out of memory on GPGPU");
error->one(FLERR,"Out of memory on GPGPU");
if (host_start < inum) {
cpu_time = MPI_Wtime();
@ -155,9 +152,9 @@ void PairRESquaredGPU::compute(int eflag, int vflag)
void PairRESquaredGPU::init_style()
{
if (force->newton_pair)
error->all("Cannot use newton pair with resquared/gpu pair style");
error->all(FLERR,"Cannot use newton pair with resquared/gpu pair style");
if (!atom->ellipsoid_flag)
error->all("Pair resquared/gpu requires atom style ellipsoid");
error->all(FLERR,"Pair resquared/gpu requires atom style ellipsoid");
// per-type shape precalculations
// require that atom shapes are identical within each type
@ -165,7 +162,7 @@ void PairRESquaredGPU::init_style()
for (int i = 1; i <= atom->ntypes; i++) {
if (!atom->shape_consistency(i,shape1[i][0],shape1[i][1],shape1[i][2]))
error->all("Pair resquared/gpu requires atoms with same type have same shape");
error->all(FLERR,"Pair resquared/gpu requires atoms with same type have same shape");
if (setwell[i]) {
shape2[i][0] = shape1[i][0]*shape1[i][0];
shape2[i][1] = shape1[i][1]*shape1[i][1];