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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12655 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-29 15:47:24 +00:00
parent c21dee6f53
commit 7510ec7960
95 changed files with 850 additions and 745 deletions
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71
lib/gpu/lal_aux_fun1.h
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@ -23,22 +23,21 @@
ii=fast_mul((int)BLOCK_ID_X,(int)(BLOCK_SIZE_X)/t_per_atom)+tid/t_per_atom;
#define nbor_info(nbor_mem, packed_mem, nbor_stride, t_per_atom, ii, offset, \
i, numj, stride, list_end, nbor) \
nbor=nbor_mem+ii; \
i=*nbor; \
nbor+=nbor_stride; \
numj=*nbor; \
i, numj, stride, nbor_end, nbor_begin) \
i=nbor_mem[ii]; \
nbor_begin=ii+nbor_stride; \
numj=nbor_mem[nbor_begin]; \
if (nbor_mem==packed_mem) { \
nbor+=nbor_stride+fast_mul(ii,t_per_atom-1); \
nbor_begin+=nbor_stride+fast_mul(ii,t_per_atom-1); \
stride=fast_mul(t_per_atom,nbor_stride); \
list_end=nbor+fast_mul(numj/t_per_atom,stride)+ (numj & (t_per_atom-1)); \
nbor+=offset; \
nbor_end=nbor_begin+fast_mul(numj/t_per_atom,stride)+(numj & (t_per_atom-1)); \
nbor_begin+=offset; \
} else { \
nbor+=nbor_stride; \
nbor=packed_mem+*nbor; \
list_end=nbor+numj; \
nbor_begin+=nbor_stride; \
nbor_begin=nbor_mem[nbor_begin]; \
nbor_end=nbor_begin+numj; \
stride=t_per_atom; \
nbor+=offset; \
nbor_begin+=offset; \
}
#if (ARCH < 300)
@ -75,15 +74,15 @@
} \
} \
if (offset==0) { \
engv+=ii; \
int ei=ii; \
if (eflag>0) { \
*engv=energy*(acctyp)0.5; \
engv+=inum; \
engv[ei]=energy*(acctyp)0.5; \
ei+=inum; \
} \
if (vflag>0) { \
for (int i=0; i<6; i++) { \
*engv=virial[i]*(acctyp)0.5; \
engv+=inum; \
engv[ei]=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
ans[ii]=f; \
@ -123,17 +122,17 @@
} \
} \
if (offset==0) { \
engv+=ii; \
int ei=ii; \
if (eflag>0) { \
*engv=energy*(acctyp)0.5; \
engv+=inum; \
*engv=e_coul*(acctyp)0.5; \
engv+=inum; \
engv[ei]=energy*(acctyp)0.5; \
ei+=inum; \
engv[ei]=e_coul*(acctyp)0.5; \
ei+=inum; \
} \
if (vflag>0) { \
for (int i=0; i<6; i++) { \
*engv=virial[i]*(acctyp)0.5; \
engv+=inum; \
engv[ei]=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
ans[ii]=f; \
@ -158,15 +157,15 @@
} \
} \
if (offset==0) { \
engv+=ii; \
int ei=ii; \
if (eflag>0) { \
*engv=energy*(acctyp)0.5; \
engv+=inum; \
engv[ei]=energy*(acctyp)0.5; \
ei+=inum; \
} \
if (vflag>0) { \
for (int i=0; i<6; i++) { \
*engv=virial[i]*(acctyp)0.5; \
engv+=inum; \
engv[ei]=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
ans[ii]=f; \
@ -190,17 +189,17 @@
} \
} \
if (offset==0) { \
engv+=ii; \
int ei=ii; \
if (eflag>0) { \
*engv=energy*(acctyp)0.5; \
engv+=inum; \
*engv=e_coul*(acctyp)0.5; \
engv+=inum; \
engv[ei]=energy*(acctyp)0.5; \
ei+=inum; \
engv[ei]=e_coul*(acctyp)0.5; \
ei+=inum; \
} \
if (vflag>0) { \
for (int i=0; i<6; i++) { \
*engv=virial[i]*(acctyp)0.5; \
engv+=inum; \
engv[ei]=virial[i]*(acctyp)0.5; \
ei+=inum; \
} \
} \
ans[ii]=f; \