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Fixes issue from Feb 2021 GPU package update for tersoff styles using multiple types.

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This commit is contained in:
Michael Brown
2021-04-18 01:40:33 -07:00
parent 288c0a8023
commit 3d5897c926
10 changed files with 28 additions and 79 deletions
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22
lib/gpu/lal_tersoff_mod.cu
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@ -220,17 +220,13 @@ _texture_2d( pos_tex,int4);
#endif
__kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
const __global numtyp *restrict cutsq_pair,
const int ntypes, __global int * dev_nbor,
const __global int * dev_packed,
const int inum, const int nbor_pitch,
const int t_per_atom) {
const numtyp cutsq, const int ntypes,
__global int * dev_nbor,
const __global int * dev_packed,
const int inum, const int nbor_pitch,
const int t_per_atom) {
const int ii=GLOBAL_ID_X;
#ifdef ONETYPE
const numtyp cutsq=cutsq_pair[ONETYPE];
#endif
if (ii<inum) {
const int i=dev_packed[ii];
int nbor=ii+nbor_pitch;
@ -239,9 +235,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
#ifndef ONETYPE
const int itype=ix.w*ntypes;
#endif
int newj=0;
__global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
@ -252,11 +245,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
int j = sj & NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
#ifndef ONETYPE
const int mtype=jx.w+itype;
const numtyp cutsq=cutsq_pair[mtype];
#endif
// Compute r12
numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y;