Added necessary arguments to the hippo repulsion kernel

lib/gpu/lal_hippo.cpp

@@ -57,6 +57,7 @@ int HippoT::init(const int ntypes, const int max_amtype, const int max_amclass,
                   const double *host_special_polar_wscale,
                   const double *host_special_polar_piscale,
                   const double *host_special_polar_pscale,
+                  const double *host_sizpr, const double *host_dmppr, const double *host_elepr,
                   const double *host_csix, const double *host_adisp,
                   const double *host_pcore, const double *host_palpha,
                   const int nlocal, const int nall, const int max_nbors,
@@ -99,6 +100,16 @@ int HippoT::init(const int ntypes, const int max_amtype, const int max_amclass,
   coeff_amtype.alloc(max_amtype,*(this->ucl_device), UCL_READ_ONLY);
   ucl_copy(coeff_amtype,host_write,false);
 
+  for (int i = 0; i < max_amtype; i++) {
+    host_write[i].x = host_sizpr[i];
+    host_write[i].y = host_dmppr[i];
+    host_write[i].z = host_elepr[i];
+    host_write[i].w = (numtyp)0;
+  }
+
+  coeff_rep.alloc(max_amtype,*(this->ucl_device), UCL_READ_ONLY);
+  ucl_copy(coeff_rep,host_write,false);
+
   UCL_H_Vec<numtyp4> host_write2(max_amclass, *(this->ucl_device), UCL_WRITE_ONLY);
   for (int i = 0; i < max_amclass; i++) {
     host_write2[i].x = host_csix[i];
@@ -133,7 +144,7 @@ int HippoT::init(const int ntypes, const int max_amtype, const int max_amclass,
   _polar_uscale = polar_uscale;
 
   _allocated=true;
-  this->_max_bytes=coeff_amtype.row_bytes() + coeff_amclass.row_bytes()
+  this->_max_bytes=coeff_amtype.row_bytes() + coeff_rep.row_bytes() + coeff_amclass.row_bytes() +
     + sp_polar.row_bytes() + sp_nonpolar.row_bytes() + this->_tep.row_bytes();
   return 0;
 }
@@ -145,6 +156,7 @@ void HippoT::clear() {
   _allocated=false;
 
   coeff_amtype.clear();
+  coeff_rep.clear();
   coeff_amclass.clear();
   sp_polar.clear();
   sp_nonpolar.clear();
@@ -173,7 +185,9 @@ int** HippoT::compute_repulsion(const int ago, const int inum_full,
                                 int &host_start, int **ilist, int **jnum,
                                 const double cpu_time, bool &success,
                                 const double aewald, const double off2_repulse,
-                                double *host_q, double *boxlo, double *prd, void **tep_ptr) {
+                                double *host_q, double *boxlo, double *prd,
+                                double cut2, double c0, double c1, double c2,
+                                double c3, double c4, double c5, void **tep_ptr) {
   this->acc_timers();
   int eflag, vflag;
   if (eatom) eflag=2;
@@ -219,7 +233,13 @@ int** HippoT::compute_repulsion(const int ago, const int inum_full,
   *tep_ptr=this->_tep.host.begin();
 
   this->_off2_repulse = off2_repulse;
-  this->_aewald = aewald;
+  _cut2 = cut2;
+  _c0 = c0;
+  _c1 = c1;
+  _c2 = c2;
+  _c3 = c3;
+  _c4 = c4;
+  _c5 = c5;
   const int red_blocks=repulsion(eflag,vflag);
 
   // only copy them back if this is the last kernel
@@ -266,13 +286,13 @@ int HippoT::repulsion(const int eflag, const int vflag) {
 
   k_repulsion.set_size(GX,BX);
   k_repulsion.run(&this->atom->x, &this->atom->extra,
-                  &coeff_amtype, &coeff_amclass, &sp_nonpolar,
+                  &coeff_rep, &sp_nonpolar,
                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                   &this->dev_short_nbor,
                   &this->ans->force, &this->ans->engv, &this->_tep,
                   &eflag, &vflag, &ainum, &_nall, &nbor_pitch,
                   &this->_threads_per_atom,  &this->_aewald,
-                  &this->_off2_repulse);
+                  &this->_off2_repulse, &_cut2, &_c0, &_c1, &_c2, &_c3, &_c4, &_c5);
   this->time_pair.stop();
 
   return GX;

lib/gpu/lal_hippo.cu

@@ -411,7 +411,7 @@ _texture( q_tex,int2);
 
 __kernel void k_hippo_repulsion(const __global numtyp4 *restrict x_,
                                 const __global numtyp *restrict extra,
-                                const __global numtyp4 *restrict coeff,
+                                const __global numtyp4 *restrict coeff_rep,
                                 const __global numtyp4 *restrict sp_nonpolar,
                                 const __global int *dev_nbor,
                                 const __global int *dev_packed,
@@ -480,9 +480,9 @@ __kernel void k_hippo_repulsion(const __global numtyp4 *restrict x_,
     numtyp qiyz = pol3i.x;   // rpole[i][9];
     numtyp qizz = pol3i.y;   // rpole[i][12];
     int itype = pol3i.z; // amtype[i];
-    numtyp sizi = coeff[itype].x; // sizpr[itype];
+    numtyp sizi = coeff_rep[itype].x; // sizpr[itype];
-    numtyp dmpi = coeff[itype].y; // dmppr[itype];
+    numtyp dmpi = coeff_rep[itype].y; // dmppr[itype];
-    numtyp vali = coeff[itype].z; // elepr[itype];
+    numtyp vali = coeff_rep[itype].z; // elepr[itype];
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
@@ -515,9 +515,9 @@ __kernel void k_hippo_repulsion(const __global numtyp4 *restrict x_,
       numtyp qkzz = pol3j.y; // rpole[j][12];
       int jtype = pol3j.z; // amtype[j];
 
-      numtyp sizk = coeff[jtype].x; // sizpr[jtype];
+      numtyp sizk = coeff_rep[jtype].x; // sizpr[jtype];
-      numtyp dmpk = coeff[jtype].y; // dmppr[jtype];
+      numtyp dmpk = coeff_rep[jtype].y; // dmppr[jtype];
-      numtyp valk = coeff[jtype].z; // elepr[jtype];
+      numtyp valk = coeff_rep[jtype].z; // elepr[jtype];
 
       const numtyp4 sp_nonpol = sp_nonpolar[sbmask15(jextra)];
       numtyp factor_repel = sp_nonpol.y; // factor_repel = special_repel[sbmask15(j)];

lib/gpu/lal_hippo.h

@@ -47,6 +47,7 @@ class Hippo : public BaseAmoeba<numtyp, acctyp> {
            const double *host_special_polar_wscale,
            const double *host_special_polar_piscale,
            const double *host_special_polar_pscale,
+           const double *host_sizpr, const double *host_dmppr, const double *host_elepr,
            const double *host_csix, const double *host_adisp,
            const double *host_pcore, const double *host_palpha,
            const int nlocal, const int nall, const int max_nbors,
@@ -56,18 +57,20 @@ class Hippo : public BaseAmoeba<numtyp, acctyp> {
 
   /// Compute repulsion with device neighboring
   int** compute_repulsion(const int ago, const int inum_full,
-                                      const int nall, double **host_x,
+                          const int nall, double **host_x,
-                                      int *host_type, int *host_amtype,
+                          int *host_type, int *host_amtype,
-                                      int *host_amgroup, double **host_rpole,
+                          int *host_amgroup, double **host_rpole,
-                                      double *sublo, double *subhi, tagint *tag,
+                          double *sublo, double *subhi, tagint *tag,
-                                      int **nspecial, tagint **special,
+                          int **nspecial, tagint **special,
-                                      int *nspecial15, tagint **special15,
+                          int *nspecial15, tagint **special15,
-                                      const bool eflag_in, const bool vflag_in,
+                          const bool eflag_in, const bool vflag_in,
-                                      const bool eatom, const bool vatom,
+                          const bool eatom, const bool vatom,
-                                      int &host_start, int **ilist, int **jnum,
+                          int &host_start, int **ilist, int **jnum,
-                                      const double cpu_time, bool &success,
+                          const double cpu_time, bool &success,
-                                      const double aewald, const double off2_repulse,
+                          const double aewald, const double off2_repulse,
-                                      double *host_q, double *boxlo, double *prd, void** tep_ptr);
+                          double *host_q, double *boxlo, double *prd,
+                          double cut2, double c0, double c1, double c2,
+                          double c3, double c4, double c5,void** tep_ptr);
 
   /// Compute dispersion real-space with device neighboring
   int** compute_dispersion_real(const int ago, const int inum_full, const int nall,
@@ -157,6 +160,8 @@ class Hippo : public BaseAmoeba<numtyp, acctyp> {
   UCL_D_Vec<numtyp4> coeff_amtype;
   /// csix = coeff_amclass.x; adisp = coeff_amclass.y;
   UCL_D_Vec<numtyp4> coeff_amclass;
+  /// sizpr = coeff_rep.x; dmppr = coeff_rep.y; elepr = coeff_rep.z; 
+  UCL_D_Vec<numtyp4> coeff_rep;
   /// Special polar values [0-4]:
   ///   sp_polar.x = special_polar_wscale
   ///   sp_polar.y special_polar_pscale,
@@ -175,6 +180,7 @@ class Hippo : public BaseAmoeba<numtyp, acctyp> {
   /// Number of atom types
   int _lj_types;
 
+  numtyp _cut2,_c0,_c1,_c2,_c3,_c4,_c5;
   numtyp _polar_dscale, _polar_uscale;
   numtyp _qqrd2e;
 

lib/gpu/lal_hippo_ext.cpp

@@ -37,6 +37,7 @@ int hippo_gpu_init(const int ntypes, const int max_amtype, const int max_amclass
                     const double *host_special_polar_wscale,
                     const double *host_special_polar_piscale,
                     const double *host_special_polar_pscale,
+                    const double *host_sizpr, const double *host_dmppr, const double *host_elepr,
                     const double *host_csix, const double *host_adisp,
                     const double *host_pcore, const double *host_palpha,
                     const int nlocal, const int nall, const int max_nbors,
@@ -74,6 +75,7 @@ int hippo_gpu_init(const int ntypes, const int max_amtype, const int max_amclass
                           host_special_repel, host_special_disp,
                           host_special_mpole, host_special_polar_wscale,
                           host_special_polar_piscale, host_special_polar_pscale,
+                          host_sizpr, host_dmppr, host_elepr,
                           host_csix, host_adisp, host_pcore, host_palpha,
                           nlocal, nall, max_nbors,
                           maxspecial, maxspecial15, cell_size, gpu_split,
@@ -99,6 +101,7 @@ int hippo_gpu_init(const int ntypes, const int max_amtype, const int max_amclass
                             host_special_repel, host_special_disp,
                             host_special_mpole, host_special_polar_wscale,
                             host_special_polar_piscale, host_special_polar_pscale,
+                            host_sizpr, host_dmppr, host_elepr,
                             host_csix, host_adisp, host_pcore, host_palpha,
                             nlocal, nall, max_nbors,
                             maxspecial, maxspecial15, cell_size, gpu_split,
@@ -129,12 +132,15 @@ int** hippo_gpu_compute_repulsion(const int ago, const int inum_full,
                            const bool vatom, int &host_start,
                            int **ilist, int **jnum, const double cpu_time,
                            bool &success, const double aewald, const double off2,
-                           double *host_q, double *boxlo, double *prd, void **tep_ptr) {
+                           double *host_q, double *boxlo, double *prd,
+                           double cut2, double c0, double c1, double c2,
+                           double c3, double c4, double c5, void **tep_ptr) {
   return HIPPOMF.compute_repulsion(ago, inum_full, nall, host_x, host_type,
                           host_amtype, host_amgroup, host_rpole, sublo, subhi,
                           tag, nspecial, special, nspecial15, special15,
                           eflag, vflag, eatom, vatom, host_start, ilist, jnum,
-                          cpu_time, success, aewald, off2, host_q, boxlo, prd, tep_ptr);
+                          cpu_time, success, aewald, off2, host_q, boxlo, prd,
+                          cut2, c0, c1, c2, c3, c4, c5, tep_ptr);
 }
 
 int** hippo_gpu_compute_dispersion_real(const int ago, const int inum_full,

src/GPU/pair_hippo_gpu.cpp

@@ -58,6 +58,7 @@ int hippo_gpu_init(const int ntypes, const int max_amtype, const int max_amclass
                     const double *host_special_polar_wscale,
                     const double *host_special_polar_piscale,
                     const double *host_special_polar_pscale,
+                    const double *host_sizpr, const double *host_dmppr, const double *host_elepr,
                     const double *host_csix, const double *host_adisp,
                     const double *host_pcore, const double *host_palpha,
                     const int nlocal, const int nall, const int max_nbors,
@@ -75,7 +76,9 @@ int** hippo_gpu_compute_repulsion(const int ago, const int inum_full,
                            const bool vatom, int &host_start,
                            int **ilist, int **jnum, const double cpu_time,
                            bool &success, const double aewald, const double off2,
-                           double *host_q, double *boxlo, double *prd, void **tep_ptr);
+                           double *host_q, double *boxlo, double *prd,
+                           double cut2, double c0, double c1, double c2,
+                           double c3, double c4, double c5, void **tep_ptr);
 
 int** hippo_gpu_compute_dispersion_real(const int ago, const int inum_full,
                            const int nall, double **host_x, int *host_type,
@@ -203,7 +206,8 @@ void PairHippoGPU::init_style()
                                 pdamp, thole, dirdamp, amtype2class, special_hal,
                                 special_repel, special_disp, special_mpole,
                                 special_polar_wscale, special_polar_piscale,
-                                special_polar_pscale, csix, adisp, pcore, palpha,
+                                special_polar_pscale, sizpr, dmppr, elepr,
+                                csix, adisp, pcore, palpha,
                                 atom->nlocal, atom->nlocal+atom->nghost, mnf,
                                 maxspecial, maxspecial15, cell_size, gpu_mode,
                                 screen, polar_dscale, polar_uscale, tq_size);
@@ -261,7 +265,8 @@ void PairHippoGPU::repulsion()
                                             eflag, vflag, eflag_atom, vflag_atom,
                                             host_start, &ilist, &numneigh, cpu_time,
                                             success, aewald, off2, atom->q,
-                                            domain->boxlo, domain->prd, &tq_pinned);
+                                            domain->boxlo, domain->prd, cut2,
+                                            c0, c1, c2, c3, c4, c5, &tq_pinned);
 
   if (!success)
     error->one(FLERR,"Insufficient memory on accelerator");