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

ndtrung81 · Dec 13, 2023 · 569c23a · 569c23a
1 parent 8f7d7f9
commit 569c23a
Show file tree

Hide file tree

Showing 4 changed files with 6 additions and 6 deletions.
diff --git a/lib/gpu/lal_lj_coul_soft.cpp b/lib/gpu/lal_lj_coul_soft.cpp
@@ -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;
 

diff --git a/lib/gpu/lal_lj_coul_soft.cu b/lib/gpu/lal_lj_coul_soft.cu
@@ -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);

diff --git a/lib/gpu/lal_lj_coul_soft_ext.cpp b/lib/gpu/lal_lj_coul_soft_ext.cpp
@@ -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)

diff --git a/src/GPU/pair_lj_cut_coul_cut_soft_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_soft_gpu.cpp
@@ -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];