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Enabled again neigh no with tpa > 1 for 3-body gpu styles for backward compatibility, could be slower than neigh no tpa 1 in many cases

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This commit is contained in:
Trung Nguyen
2017-07-22 22:57:37 -05:00
parent 3d1d0c58c7
commit a71f5a0c20
6 changed files with 349 additions and 217 deletions
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82
lib/gpu/lal_vashishta.cu
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@ -224,8 +224,7 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
__syncthreads();
if (ii<inum) {
int nbor, nbor_end;
int i, numj;
int nbor, nbor_end, i, numj;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
@ -234,6 +233,7 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
itype=map[itype];
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
j &= NEIGHMASK;
@ -287,6 +287,7 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0)
energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0);
@ -435,7 +436,7 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
if (ii<inum) {
int i, numj, nbor_j, nbor_end;
const int* nbor_mem = dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -446,13 +447,17 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
itype=map[itype];
// recalculate numj and nbor_end for use of the short nbor list
numj = dev_short_nbor[nbor_j];
nbor_j += n_stride;
if (dev_packed==dev_nbor) {
numj = dev_short_nbor[nbor_j];
nbor_j += n_stride;
nbor_end = nbor_j+fast_mul(numj,n_stride);
nbor_mem = dev_short_nbor;
}
int nborj_start = nbor_j;
nbor_end = nbor_j+fast_mul(numj,n_stride);
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
int j=dev_short_nbor[nbor_j];
int j=nbor_mem[nbor_j];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@ -475,15 +480,22 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
param_gamma_ij=param4_ijparam.y;
param_r0_ij=param4_ijparam.w;
int nbor_k=nborj_start-offset_j+offset_k;
int numk = dev_short_nbor[nbor_k-n_stride];
int k_end = nbor_k+fast_mul(numk,n_stride);
int nbor_k,k_end;
if (dev_packed==dev_nbor) {
nbor_k=nborj_start-offset_j+offset_k;
int numk = dev_short_nbor[nbor_k-n_stride];
k_end = nbor_k+fast_mul(numk,n_stride);
} else {
nbor_k = nbor_j-offset_j+offset_k;
if (nbor_k<=nbor_j) nbor_k += n_stride;
k_end = nbor_end;
}
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
int k=dev_short_nbor[nbor_k];
int k=nbor_mem[nbor_k];
k &= NEIGHMASK;
if (k <= j) continue;
if (dev_packed==dev_nbor && k <= j) continue;
numtyp4 kx; fetch4(kx,k,pos_tex);
int ktype=kx.w;
@ -570,7 +582,7 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
const int* nbor_mem = dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -581,12 +593,15 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
itype=map[itype];
// recalculate numj and nbor_end for use of the short nbor list
numj = dev_short_nbor[nbor_j];
nbor_j += n_stride;
nbor_end = nbor_j+fast_mul(numj,n_stride);
if (dev_packed==dev_nbor) {
numj = dev_short_nbor[nbor_j];
nbor_j += n_stride;
nbor_end = nbor_j+fast_mul(numj,n_stride);
nbor_mem = dev_short_nbor;
}
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
int j=dev_short_nbor[nbor_j];
int j=nbor_mem[nbor_j];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@ -626,12 +641,14 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
}
// recalculate numk and k_end for the use of short neighbor list
numk = dev_short_nbor[nbor_k];
nbor_k += n_stride;
k_end = nbor_k+fast_mul(numk,n_stride);
if (dev_packed==dev_nbor) {
numk = dev_short_nbor[nbor_k];
nbor_k += n_stride;
k_end = nbor_k+fast_mul(numk,n_stride);
}
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
int k=dev_short_nbor[nbor_k];
int k=nbor_mem[nbor_k];
k &= NEIGHMASK;
if (k == i) continue;
@ -721,7 +738,7 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
const int* nbor_mem = dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -732,12 +749,15 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
itype=map[itype];
// recalculate numj and nbor_end for use of the short nbor list
numj = dev_short_nbor[nbor_j];
nbor_j += n_stride;
nbor_end = nbor_j+fast_mul(numj,n_stride);
if (dev_packed==dev_nbor) {
numj = dev_short_nbor[nbor_j];
nbor_j += n_stride;
nbor_end = nbor_j+fast_mul(numj,n_stride);
nbor_mem = dev_short_nbor;
}
for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
int j=dev_short_nbor[nbor_j];
int j=nbor_mem[nbor_j];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@ -777,12 +797,14 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
}
// recalculate numk and k_end for the use of short neighbor list
numk = dev_short_nbor[nbor_k];
nbor_k += n_stride;
k_end = nbor_k+fast_mul(numk,n_stride);
if (dev_packed==dev_nbor) {
numk = dev_short_nbor[nbor_k];
nbor_k += n_stride;
k_end = nbor_k+fast_mul(numk,n_stride);
}
for ( ; nbor_k<k_end; nbor_k+=n_stride) {
int k=dev_short_nbor[nbor_k];
int k=nbor_mem[nbor_k];
k &= NEIGHMASK;
if (k == i) continue;