refactor handling of pair/only flag for GPU and KOKKOS

src/GPU/fix_gpu.cpp

@@ -136,7 +136,6 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
   double binsize = 0.0;
   char *opencl_args = nullptr;
   int block_pair = -1;
-  int pair_only_flag = 0;
   int ocl_platform = -1;
   char *device_type_flags = nullptr;
 
@@ -194,7 +193,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else if (strcmp(arg[iarg],"pair/only") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
-      pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      lmp->pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"ocl_args") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
@@ -224,16 +223,6 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
   if (force->newton_pair == 1 && _particle_split < 1)
     error->all(FLERR,"Cannot use newton pair on for split less than 1 for now");
 
-  if (pair_only_flag) {
-    lmp->suffixp = lmp->suffix;
-    lmp->suffix = nullptr;
-  } else {
-    if (lmp->suffixp) {
-      lmp->suffix = lmp->suffixp;
-      lmp->suffixp = nullptr;
-    }
-  }
-
   // pass params to GPU library
   // change binsize default (0.0) to -1.0 used by GPU lib
 

src/KOKKOS/kokkos.cpp

@@ -374,7 +374,6 @@ void KokkosLMP::finalize()
 
 void KokkosLMP::accelerator(int narg, char **arg)
 {
-  int pair_only_flag = 0;
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"neigh") == 0) {
@@ -493,7 +492,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"pair/only") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
-      pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      lmp->pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"neigh/thread") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
@@ -509,24 +508,12 @@ void KokkosLMP::accelerator(int narg, char **arg)
 
 #ifdef LMP_KOKKOS_GPU
 
-  if (pair_only_flag) {
-    lmp->suffixp = lmp->suffix;
-    lmp->suffix = utils::strdup("kk/host");
-  } else {
-    // restore settings to regular suffix use, if previously, pair/only was used
-    if (lmp->suffixp) {
-      delete[] lmp->suffix;
-      lmp->suffix = lmp->suffixp;
-      lmp->suffixp = nullptr;
-    }
-  }
-
   int nmpi = 0;
   MPI_Comm_size(world,&nmpi);
 
   // if "gpu/aware off" or "pair/only on", and "comm device", change to "comm no"
 
-  if ((!gpu_aware_flag && nmpi > 1) || pair_only_flag) {
+  if ((!gpu_aware_flag && nmpi > 1) || lmp->pair_only_flag) {
     if (exchange_comm_classic == 0 && exchange_comm_on_host == 0) {
       exchange_comm_classic = 1;
       exchange_comm_changed = 1;
@@ -555,7 +542,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
 
   // if "gpu/aware on" and "pair/only off", and comm flags were changed previously, change them back
 
-  if (gpu_aware_flag && !pair_only_flag) {
+  if (gpu_aware_flag && !lmp->pair_only_flag) {
     if (exchange_comm_changed) {
       exchange_comm_classic = 0;
       exchange_comm_changed = 0;

src/force.cpp

@@ -237,22 +237,13 @@ void Force::create_pair(const std::string &style, int trysuffix)
 /* ----------------------------------------------------------------------
    generate a pair class
    if trysuffix = 1, try first with suffix1/2 appended
-   return sflag = 0 for no suffix added, 1 or 2 or 3 for suffix1/2/p added
+   return sflag = 0 for no suffix added, 1 or 2 for suffix1/2 added
-   special case: if suffixp exists only try suffixp, not suffix
 ------------------------------------------------------------------------- */
 
 Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag)
 {
   if (trysuffix && lmp->suffix_enable) {
-    if (lmp->suffixp) {
+    if (lmp->suffix) {
-      sflag = 3;
-      std::string estyle = style + "/" + lmp->suffixp;
-      if (pair_map->find(estyle) != pair_map->end()) {
-        PairCreator &pair_creator = (*pair_map)[estyle];
-        return pair_creator(lmp);
-      }
-    }
-    if (lmp->suffix && !lmp->suffixp) {
       sflag = 1;
       std::string estyle = style + "/" + lmp->suffix;
       if (pair_map->find(estyle) != pair_map->end()) {
@@ -347,6 +338,24 @@ void Force::create_bond(const std::string &style, int trysuffix)
   bond_style = store_style(style, sflag);
 }
 
+// helper function to reduce redundant code.
+
+static const char *pair_only_suffix(const char *suffix, int flag)
+{
+  const char *mysuffix;
+  if (flag) {
+#ifdef LMP_KOKKOS_GPU
+    if strmatch(suffix,"^kk") mysuffix = "kk/host";
+    else mysuffix = nullptr;
+#else
+    mysuffix = nullptr;
+#endif
+  } else {
+    mysuffix = suffix;
+  }
+  return mysuffix;
+}
+
 /* ----------------------------------------------------------------------
    generate a bond class, fist with suffix appended
 ------------------------------------------------------------------------- */
@@ -354,9 +363,10 @@ void Force::create_bond(const std::string &style, int trysuffix)
 Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag)
 {
   if (trysuffix && lmp->suffix_enable) {
-    if (lmp->suffix) {
+    auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
+    if (mysuffix) {
       sflag = 1;
-      std::string estyle = style + "/" + lmp->suffix;
+      std::string estyle = style + "/" + mysuffix;
       if (bond_map->find(estyle) != bond_map->end()) {
         BondCreator &bond_creator = (*bond_map)[estyle];
         return bond_creator(lmp);
@@ -422,9 +432,10 @@ void Force::create_angle(const std::string &style, int trysuffix)
 Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag)
 {
   if (trysuffix && lmp->suffix_enable) {
-    if (lmp->suffix) {
+    auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
+    if (mysuffix) {
       sflag = 1;
-      std::string estyle = style + "/" + lmp->suffix;
+      std::string estyle = style + "/" + mysuffix;
       if (angle_map->find(estyle) != angle_map->end()) {
         AngleCreator &angle_creator = (*angle_map)[estyle];
         return angle_creator(lmp);
@@ -490,9 +501,10 @@ void Force::create_dihedral(const std::string &style, int trysuffix)
 Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sflag)
 {
   if (trysuffix && lmp->suffix_enable) {
-    if (lmp->suffix) {
+    auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
+    if (mysuffix) {
       sflag = 1;
-      std::string estyle = style + "/" + lmp->suffix;
+      std::string estyle = style + "/" + mysuffix;
       if (dihedral_map->find(estyle) != dihedral_map->end()) {
         DihedralCreator &dihedral_creator = (*dihedral_map)[estyle];
         return dihedral_creator(lmp);
@@ -558,9 +570,10 @@ void Force::create_improper(const std::string &style, int trysuffix)
 Improper *Force::new_improper(const std::string &style, int trysuffix, int &sflag)
 {
   if (trysuffix && lmp->suffix_enable) {
-    if (lmp->suffix) {
+    auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
+    if (mysuffix) {
       sflag = 1;
-      std::string estyle = style + "/" + lmp->suffix;
+      std::string estyle = style + "/" + mysuffix;
       if (improper_map->find(estyle) != improper_map->end()) {
         ImproperCreator &improper_creator = (*improper_map)[estyle];
         return improper_creator(lmp);
@@ -626,9 +639,10 @@ void Force::create_kspace(const std::string &style, int trysuffix)
 KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag)
 {
   if (trysuffix && lmp->suffix_enable) {
-    if (lmp->suffix) {
+    auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
+    if (mysuffix) {
       sflag = 1;
-      std::string estyle = style + "/" + lmp->suffix;
+      std::string estyle = style + "/" + mysuffix;
       if (kspace_map->find(estyle) != kspace_map->end()) {
         KSpaceCreator &kspace_creator = (*kspace_map)[estyle];
         return kspace_creator(lmp);
@@ -676,19 +690,18 @@ KSpace *Force::kspace_match(const std::string &word, int exact)
 /* ----------------------------------------------------------------------
    store style name in str allocated here
    if sflag = 0, no suffix
-   if sflag = 1/2/3, append suffix or suffix2 or suffixp to style
+   if sflag = 1/2, append suffix or suffix2 to style
 ------------------------------------------------------------------------- */
 
 char *Force::store_style(const std::string &style, int sflag)
 {
   std::string estyle = style;
+  auto mystyle = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
 
-  if (sflag == 1)
+  if ((sflag == 1) && mystyle)
-    estyle += std::string("/") + lmp->suffix;
+    estyle += std::string("/") + mystyle;
   else if (sflag == 2)
     estyle += std::string("/") + lmp->suffix2;
-  else if (sflag == 3)
-    estyle += std::string("/") + lmp->suffixp;
   return utils::strdup(estyle);
 }
 

src/input.cpp

@@ -1775,10 +1775,7 @@ void Input::pair_style()
     int match = 0;
     if (style == force->pair_style) match = 1;
     if (!match && lmp->suffix_enable) {
-      if (lmp->suffixp)
+      if (lmp->suffix)
-        if (style + "/" + lmp->suffixp == force->pair_style) match = 1;
-
-      if (lmp->suffix && !lmp->suffixp)
         if (style + "/" + lmp->suffix == force->pair_style) match = 1;
 
       if (lmp->suffix2)

src/lammps.cpp

@@ -200,8 +200,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   int helpflag = 0;
   int nonbufflag = 0;
 
-  suffix = suffix2 = suffixp = nullptr;
+  suffix = suffix2 = nullptr;
   suffix_enable = 0;
+  pair_only_flag = 0;
   if (arg) exename = arg[0];
   else exename = nullptr;
   packargs = nullptr;
@@ -777,7 +778,6 @@ LAMMPS::~LAMMPS()
   delete kokkos;
   delete[] suffix;
   delete[] suffix2;
-  delete[] suffixp;
 
   // free the MPI comm created by -mpicolor cmdline arg processed in constructor
   // it was passed to universe as if original universe world
@@ -871,7 +871,6 @@ void LAMMPS::post_create()
   // invoke any command-line package commands
 
   if (num_package) {
-    if (suffixp) suffix=suffixp;
     std::string str;
     for (int i = 0; i < num_package; i++) {
       str = "package";
@@ -887,16 +886,13 @@ void LAMMPS::post_create()
       }
       input->one(str);
     }
-    if (suffixp) suffix=nullptr;
   }
 
-  // either suffix or suffixp will be set if suffix_enable = 1
   // check that KOKKOS package classes were instantiated
   // check that GPU, INTEL, OPENMP fixes were compiled with LAMMPS
   // do not re-issue package command if already issued
 
   if (suffix_enable) {
-    if (suffixp) suffix = suffixp;
 
     if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU"))
       error->all(FLERR,"Using suffix gpu without GPU package installed");
@@ -923,7 +919,6 @@ void LAMMPS::post_create()
       if (strcmp(suffix2,"omp") == 0 && !(package_issued & Suffix::OMP))
         input->one("package omp 0");
     }
-    if (suffixp) suffix = nullptr;
   }
 }
 

src/lammps.h

@@ -58,8 +58,9 @@ class LAMMPS {
   double initclock;       // wall clock at instantiation
   int skiprunflag;        // 1 inserts timer command to skip run and minimize loops
 
-  char *suffix, *suffix2, *suffixp;    // suffixes to add to input script style names
+  char *suffix, *suffix2;    // suffixes to add to input script style names
   int suffix_enable;         // 1 if suffixes are enabled, 0 if disabled
+  int pair_only_flag;        // 1 if only force field pair styles are accelerated, 0 if all
   char *exename;             // pointer to argv[0]
 
   char ***packargs;    // arguments for cmdline package commands