Cleaned up unused member functions and hd_balancer calls

lib/gpu/lal_base_amoeba.cpp

@@ -270,99 +270,6 @@ inline int BaseAmoebaT::build_nbor_list(const int inum, const int host_inum,
   return mn;
 }
 
-// ---------------------------------------------------------------------------
-// Copy nbor list from host if necessary and then calculate forces, virials
-// for the polar real-space term
-// ---------------------------------------------------------------------------
-template <class numtyp, class acctyp>
-void BaseAmoebaT::compute_polar_real_host_nbor(const int f_ago, const int inum_full,
-                          const int nall, double **host_x, int *host_type,
-                          int *host_amtype, int *host_amgroup, double **host_rpole,
-                          double **host_uind, double **host_uinp,
-                          int *ilist, int *numj, int **firstneigh,
-                          const bool eflag_in, const bool vflag_in,
-                          const bool eatom, const bool vatom,
-                          int &host_start, const double cpu_time,
-                          bool &success, const double aewald, const double felec,
-                          const double off2_polar, double *host_q, const int nlocal,
-                          double *boxlo, double *prd, void **tep_ptr) {
-  acc_timers();
-  int eflag, vflag;
-  if (eatom) eflag=2;
-  else if (eflag_in) eflag=1;
-  else eflag=0;
-  if (vatom) vflag=2;
-  else if (vflag_in) vflag=1;
-  else vflag=0;
-
-  #ifdef LAL_NO_BLOCK_REDUCE
-  if (eflag) eflag=2;
-  if (vflag) vflag=2;
-  #endif
-
-  set_kernel(eflag,vflag);
-
-  // ------------------- Resize _tep array ------------------------
-
-  if (nall>_max_tep_size) {
-    _max_tep_size=static_cast<int>(static_cast<double>(nall)*1.10);
-    _tep.resize(_max_tep_size*4);
-
-    dev_nspecial15.clear();
-    dev_special15.clear();
-    dev_special15_t.clear();
-    dev_nspecial15.alloc(nall,*(this->ucl_device),UCL_READ_ONLY);
-    dev_special15.alloc(_maxspecial15*nall,*(this->ucl_device),UCL_READ_ONLY);
-    dev_special15_t.alloc(nall*_maxspecial15,*(this->ucl_device),UCL_READ_ONLY);
-  }
-
-  *tep_ptr=_tep.host.begin();
-
-  if (inum_full==0) {
-    host_start=0;
-    // Make sure textures are correct if realloc by a different hybrid style
-    resize_atom(0,nall,success);
-    zero_timers();
-    return;
-  }
-
-  int ago=hd_balancer.ago_first(f_ago);
-  int inum=hd_balancer.balance(ago,inum_full,cpu_time);
-  ans->inum(inum);
-  host_start=inum;
-
-  if (ago==0) {
-    reset_nbors(nall, inum, ilist, numj, firstneigh, success);
-    if (!success)
-      return;
-  }
-
-  // packing host arrays into host_extra
-
-  atom->cast_x_data(host_x,host_type);
-  atom->cast_q_data(host_q);
-  cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp);
-  hd_balancer.start_timer();
-  atom->add_x_data(host_x,host_type);
-  atom->add_q_data();
-  atom->add_extra_data();
-
-  device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
-                     boxlo, prd);
-
-  _off2_polar = off2_polar;
-  _felec = felec;
-  const int red_blocks=polar_real(eflag,vflag);
-
-  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
-  device->add_ans_object(ans);
-  hd_balancer.stop_timer();
-
-  // copy tep from device to host
-
-  _tep.update_host(_max_tep_size*4,false);
-}
-
 // ---------------------------------------------------------------------------
 // Prepare for multiple kernel calls in a time step:
 //   - reallocate per-atom arrays, if needed
@@ -450,6 +357,8 @@ int** BaseAmoebaT::precompute(const int ago, const int inum_full, const int nall
     dev_short_nbor.resize((2+_max_nbors)*_nmax);
   }
 
+  hd_balancer.stop_timer();
+
   return nbor->host_jlist.begin()-host_start;
 }
 
@@ -491,8 +400,6 @@ void BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full,
   //ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   //device->add_ans_object(ans);
 
-  hd_balancer.stop_timer();
-
   // copy tep from device to host
 
   _tep.update_host(_max_tep_size*4,false);
@@ -828,7 +735,7 @@ void BaseAmoebaT::compute_polar_real(int *host_amtype, int *host_amgroup,
                                      const double aewald, const double felec,
                                      const double off2_polar, void **tep_ptr) {
 
-  int** firstneigh = nullptr;
+  // cast necessary data arrays from host to device
 
   cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
   atom->add_extra_data();                    
@@ -845,10 +752,7 @@ void BaseAmoebaT::compute_polar_real(int *host_amtype, int *host_amgroup,
   ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
 
-  hd_balancer.stop_timer();
-
   // copy tep from device to host
-
   _tep.update_host(_max_tep_size*4,false);
 }
 

lib/gpu/lal_base_amoeba.h

@@ -182,11 +182,12 @@ class BaseAmoeba {
                                  const int nzlo_out, const int nzhi_out,
                                  const int nylo_out, const int nyhi_out,
                                  const int nxlo_out, const int nxhi_out);
-
+  /// Interpolate the induced potential from the grid
   virtual void compute_fphi_uind(double ****host_grid_brick,
                                  void **host_fdip_phi1, void **host_fdip_phi2,
                                  void **host_fdip_sum_phi);
 
+  /// Interpolate the multipolar potential from the grid
   virtual void compute_fphi_mpole(double ***host_grid_brick, void **host_fphi,
                                   const double felec);
 
@@ -198,17 +199,6 @@ class BaseAmoeba {
                 const double aewald, const double felec, const double off2_polar,
                 void **tep_ptr);
 
-  /// Compute polar real-space with host neighboring (not active for now)
-  void compute_polar_real_host_nbor(const int f_ago, const int inum_full, const int nall,
-               double **host_x, int *host_type, int *host_amtype,
-               int *host_amgroup, double **host_rpole, double **host_uind,
-               double **host_uinp, int *ilist, int *numj,
-               int **firstneigh, const bool eflag, const bool vflag,
-               const bool eatom, const bool vatom, int &host_start,
-               const double cpu_time, bool &success, const double aewald, const double felec,
-               const double off2_polar, double *charge, const int nlocal, double *boxlo,
-               double *prd, void **tep_ptr);
-
   // copy field and fieldp from device to host after umutual2b
   virtual void update_fieldp(void **fieldp_ptr) {
     *fieldp_ptr=_fieldp.host.begin();

lib/gpu/lal_hippo.cpp

@@ -225,16 +225,7 @@ void HippoT::compute_repulsion(const int ago, const int inum_full,
   _c5 = c5;
   const int red_blocks=repulsion(this->_eflag,this->_vflag);
 
-  // only copy them back if this is the last kernel
-  //   otherwise, commenting out these two lines to leave the answers
-  //   (forces, energies and virial) on the device until the last kernel
-  //this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
-  //this->device->add_ans_object(this->ans);
-
-  this->hd_balancer.stop_timer();
-
   // copy tep from device to host
-
   this->_tep.update_host(this->_max_tep_size*4,false);
 }
 
@@ -303,8 +294,6 @@ void HippoT::compute_dispersion_real(int *host_amtype, int *host_amgroup,
   //   (forces, energies and virial) on the device until the last kernel
   //this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   //this->device->add_ans_object(this->ans);
-
-  this->hd_balancer.stop_timer();
 }
 
 // ---------------------------------------------------------------------------
@@ -386,15 +375,7 @@ void HippoT::compute_multipole_real(const int ago, const int inum_full,
   this->_aewald = aewald;
   const int red_blocks=multipole_real(this->_eflag,this->_vflag);
 
-  // leave the answers (forces, energies and virial) on the device,
-  //   only copy them back in the last kernel (this one, or polar_real once done)
-  //this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
-  //this->device->add_ans_object(this->ans);
-
-  this->hd_balancer.stop_timer();
-
   // copy tep from device to host
-
   this->_tep.update_host(this->_max_tep_size*4,false);
 }
 
@@ -595,14 +576,11 @@ void HippoT::compute_polar_real(int *host_amtype, int *host_amgroup, double **ho
   const int red_blocks=polar_real(this->_eflag,this->_vflag);
 
   // only copy answers (forces, energies and virial) back from the device
-  //   in the last kernel (which is polar_real here)
+  //   in the last kernel in a timestep (which is polar_real here)
   this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   this->device->add_ans_object(this->ans);
 
-  this->hd_balancer.stop_timer();
-
   // copy tep from device to host
-
   this->_tep.update_host(this->_max_tep_size*4,false);
 }