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Fixed typo with the kernel names in lj/cut/coul/cut/soft

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This commit is contained in:
Trung Nguyen
2023-12-12 22:54:50 -06:00
parent 8f7d7f9178
commit 569c23a1e6
4 changed files with 6 additions and 6 deletions
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2
lib/gpu/lal_lj_coul_soft.cpp
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@ -56,7 +56,7 @@ int LJCoulSoftT::init(const int ntypes,
double *host_special_coul, const double qqrd2e) {
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,lj_coul_soft,"lj_coul_soft");
_screen,lj_coul_soft,"k_lj_coul_soft");
if (success!=0)
return success;

4
lib/gpu/lal_lj_coul_soft.cu
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@ -225,7 +225,7 @@ __kernel void k_lj_coul_soft_fast(const __global numtyp4 *restrict x_,
numtyp forcecoul, force_lj, force;
numtyp r4sig6, denlj, denc;
if (rsq < lj1[mtype].z) {
if (rsq < lj1[mtype].z) { // cut_ljsq[itype][jtype]
r4sig6 = rsq*rsq / lj1[mtype].y;
denlj = lj3[mtype].x + rsq*r4sig6;
force_lj = lj1[mtype].x * lj3[mtype].w *
@ -234,7 +234,7 @@ __kernel void k_lj_coul_soft_fast(const __global numtyp4 *restrict x_,
} else
force_lj = (numtyp)0.0;
if (rsq < lj1[mtype].w) {
if (rsq < lj1[mtype].w) { // cut_coulsq[itype][jtype]
fetch(forcecoul,j,q_tex);
denc = sqrt(lj3[mtype].y + rsq);
forcecoul *= qqrd2e * lj1[mtype].x * qtmp / (denc*denc*denc);

2
lib/gpu/lal_lj_coul_soft_ext.cpp
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@ -43,7 +43,7 @@ int ljcs_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
int gpu_rank=LJCSMF.device->gpu_rank();
int procs_per_gpu=LJCSMF.device->procs_per_gpu();
LJCSMF.device->init_message(screen,"lj/cut/coul/cut",first_gpu,last_gpu);
LJCSMF.device->init_message(screen,"lj/cut/coul/cut/soft",first_gpu,last_gpu);
bool message=false;
if (LJCSMF.device->replica_me()==0 && screen)

4
src/GPU/pair_lj_cut_coul_cut_soft_gpu.cpp
View File

@ -110,6 +110,8 @@ void PairLJCutCoulCutSoftGPU::compute(int eflag, int vflag)
}
if (!success) error->one(FLERR, "Insufficient memory on accelerator");
if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0)
neighbor->build_topology();
if (host_start < inum) {
cpu_time = platform::walltime();
cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
@ -227,13 +229,11 @@ void PairLJCutCoulCutSoftGPU::cpu_compute(int start, int inum, int eflag, int /*
f[i][1] += dely * fpair;
f[i][2] += delz * fpair;
if (eflag) {
if (rsq < cut_coulsq[itype][jtype])
ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc;
else
ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = lj1[itype][jtype] * 4.0 * epsilon[itype][jtype] *
(1.0/(denlj*denlj) - 1.0/denlj) - offset[itype][jtype];