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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8810 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-09-21 15:57:23 +00:00
parent 8bcf139b73
commit 209999068c
53 changed files with 1733 additions and 1081 deletions
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58
lib/gpu/lal_charmm_long.cu
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@ -29,16 +29,21 @@ texture<int2> q_tex;
#define q_tex q_
#endif
__kernel void k_charmm_long(__global numtyp4 *x_, __global numtyp4 *lj1,
const int lj_types, __global numtyp *sp_lj_in,
__global int *dev_nbor, __global int *dev_packed,
__global acctyp4 *ans, __global acctyp *engv,
const int eflag, const int vflag, const int inum,
const int nbor_pitch, __global numtyp *q_,
const numtyp cut_coulsq, const numtyp qqrd2e,
const numtyp g_ewald, const numtyp denom_lj,
const numtyp cut_bothsq, const numtyp cut_ljsq,
const numtyp cut_lj_innersq, const int t_per_atom) {
__kernel void k_charmm_long(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1,
const int lj_types,
const __global numtyp *restrict sp_lj_in,
const __global int *dev_nbor,
const __global int *dev_packed,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag, const int inum,
const int nbor_pitch,
const __global numtyp *restrict q_,
const numtyp cut_coulsq, const numtyp qqrd2e,
const numtyp g_ewald, const numtyp denom_lj,
const numtyp cut_bothsq, const numtyp cut_ljsq,
const numtyp cut_lj_innersq, const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
@ -61,7 +66,7 @@ __kernel void k_charmm_long(__global numtyp4 *x_, __global numtyp4 *lj1,
virial[i]=(acctyp)0;
if (ii<inum) {
__global int *nbor, *list_end;
const __global int *nbor, *list_end;
int i, numj, n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,list_end,nbor);
@ -152,17 +157,21 @@ __kernel void k_charmm_long(__global numtyp4 *x_, __global numtyp4 *lj1,
} // if ii
}
__kernel void k_charmm_long_fast(__global numtyp4 *x_, __global numtyp2 *ljd_in,
__global numtyp* sp_lj_in, __global int *dev_nbor,
__global int *dev_packed, __global acctyp4 *ans,
__global acctyp *engv, const int eflag,
const int vflag, const int inum,
const int nbor_pitch, __global numtyp *q_,
const numtyp cut_coulsq, const numtyp qqrd2e,
const numtyp g_ewald, const numtyp denom_lj,
const numtyp cut_bothsq, const numtyp cut_ljsq,
const numtyp cut_lj_innersq,
const int t_per_atom) {
__kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
const __global numtyp2 *restrict ljd_in,
const __global numtyp *restrict sp_lj_in,
const __global int *dev_nbor,
const __global int *dev_packed,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag,
const int inum, const int nbor_pitch,
const __global numtyp *restrict q_,
const numtyp cut_coulsq, const numtyp qqrd2e,
const numtyp g_ewald, const numtyp denom_lj,
const numtyp cut_bothsq, const numtyp cut_ljsq,
const numtyp cut_lj_innersq,
const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
@ -170,7 +179,8 @@ __kernel void k_charmm_long_fast(__global numtyp4 *x_, __global numtyp2 *ljd_in,
__local numtyp sp_lj[8];
if (tid<8)
sp_lj[tid]=sp_lj_in[tid];
ljd[tid]=ljd_in[tid];
if (tid<MAX_BIO_SHARED_TYPES)
ljd[tid]=ljd_in[tid];
if (tid+BLOCK_BIO_PAIR<MAX_BIO_SHARED_TYPES)
ljd[tid+BLOCK_BIO_PAIR]=ljd_in[tid+BLOCK_BIO_PAIR];
@ -185,7 +195,7 @@ __kernel void k_charmm_long_fast(__global numtyp4 *x_, __global numtyp2 *ljd_in,
__syncthreads();
if (ii<inum) {
__global int *nbor, *list_end;
const __global int *nbor, *list_end;
int i, numj, n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,list_end,nbor);