git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12458 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-CUDA/cuda.cpp

@@ -47,8 +47,6 @@
 
 using namespace LAMMPS_NS;
 
-
-
 Cuda::Cuda(LAMMPS* lmp) : Pointers(lmp)
 {
   cuda_exists = true;

src/USER-INTEL/fix_intel.cpp

@@ -49,10 +49,9 @@ enum{NSQ,BIN,MULTI};
 
 FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
 {
-  if (narg < 4)
+  if (narg < 4) error->all(FLERR,"Illegal package intel command");
-    error->all(FLERR, "Illegal package intel command");
+
-  if (strcmp(arg[1],"all") != 0)
+  int ncops = force->inumeric(FLERR,arg[3]);
-    error->all(FLERR, "fix Intel has to operate on group 'all'");
 
   _precision_mode = PREC_MODE_MIXED;
   _offload_balance = 1.0;
@@ -64,6 +63,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
   _offload_tpc = 4;
 
   #ifdef _LMP_INTEL_OFFLOAD
+  if (ncops < 1) error->all(FLERR,"Illegal package intel command");
   _offload_affinity_set = 0;
   _off_force_array_s = 0;
   _off_force_array_m = 0;
@@ -86,58 +86,61 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
   _offload_cores = offload_cores;
   _offload_threads = offload_cores;
   #endif
-  int ncops = 1;
+
+  // optional keywords
+
   _allow_separate_buffers = 1;
   _offload_ghost = -1;
 
   int iarg = 4;
   while (iarg < narg) {
-    if (strcmp(arg[iarg], "mixed") == 0)
+    if (strcmp(arg[iarg],"prec") == 0) {
-      _precision_mode = PREC_MODE_MIXED;
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package intel command");
-    else if (strcmp(arg[iarg], "double") == 0)
+      if (strcmp(arg[iarg+1],"single") == 0) 
-      _precision_mode = PREC_MODE_DOUBLE;
+        _precision_mode = PREC_MODE_SINGLE;
-    else if (strcmp(arg[iarg], "single") == 0)
+      else if (strcmp(arg[iarg+1],"mixed") == 0) 
-      _precision_mode = PREC_MODE_SINGLE;
+        _precision_mode = PREC_MODE_MIXED;
-    else if (strcmp(arg[iarg], "offload_affinity_balanced") == 0)
+      else if (strcmp(arg[iarg+1],"double") == 0) 
+        _precision_mode = PREC_MODE_DOUBLE;
+      else error->all(FLERR,"Illegal package intel command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"balance") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package intel command");
+      _offload_balance = force->numeric(FLERR,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "ghost") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package intel command");
+      if (strcmp(arg[iarg+1],"yes") == 0) _offload_ghost = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) _offload_ghost = 0;
+      else error->all(FLERR,"Illegal package intel command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg], "tpc") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package intel command");
+      _offload_tpc = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"tptask") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package intel command");
+      _offload_threads = atoi(arg[iarg+1]);
+      iarg += 2;
+    }
+
+    // undocumented options
+
+    else if (strcmp(arg[iarg],"offload_affinity_balanced") == 0) {
       _offload_affinity_balanced = 1;
-    else if (strcmp(arg[iarg], "balance") == 0) {
+      iarg++;
-      if (iarg == narg - 1)
+    } else if (strcmp(arg[iarg],"buffers") == 0) {
-        error->all(FLERR, "Illegal package intel mode requested");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package intel command");
-      ++iarg;
+      _allow_separate_buffers = atoi(arg[iarg+1]);
-      _offload_balance = force->numeric(FLERR,arg[iarg]);
+      iarg += 2;
-    } else if (strcmp(arg[iarg], "offload_threads") == 0) {
+    } else error->all(FLERR,"Illegal package intel command");
-      if (iarg == narg - 1)
-        error->all(FLERR, "Illegal package intel mode requested");
-      ++iarg;
-      _offload_threads = atoi(arg[iarg]);
-    } else if (strcmp(arg[iarg], "offload_tpc") == 0) {
-      if (iarg == narg - 1)
-        error->all(FLERR, "Illegal package intel mode requested");
-      ++iarg;
-      _offload_tpc = atoi(arg[iarg]);
-    } else if (strcmp(arg[iarg], "offload_cards") == 0) {
-      if (iarg == narg - 1)
-        error->all(FLERR, "Illegal package intel mode requested");
-      ++iarg;
-      ncops = atoi(arg[iarg]);
-    } else if (strcmp(arg[iarg], "buffers") == 0) {
-      if (iarg == narg - 1)
-        error->all(FLERR, "Illegal package intel mode requested");
-      ++iarg;
-      _allow_separate_buffers = atoi(arg[iarg]);
-    } else if (strcmp(arg[iarg], "offload_ghost") == 0) {
-      if (iarg == narg - 1)
-        error->all(FLERR, "Illegal package intel mode requested");
-      ++iarg;
-      _offload_ghost = atoi(arg[iarg]);
-    } else
-      error->all(FLERR, "Illegal package intel mode requested");
-    ++iarg;
   }
 
+  // error check
+
   if (_offload_balance > 1.0 || _offload_threads <= 0 ||
       _offload_tpc <= 0 || _offload_tpc > 4)
-    error->all(FLERR, "Illegal package intel mode requested");
+    error->all(FLERR,"Illegal package intel command");
 
   #ifdef _LMP_INTEL_OFFLOAD
   _ncops = ncops;

src/USER-INTEL/fix_intel.h

@@ -13,7 +13,7 @@
 
 #ifdef FIX_CLASS
 
-FixStyle(Intel,FixIntel)
+FixStyle(INTEL,FixIntel)
 
 #else
 

src/USER-OMP/fix_omp.cpp

@@ -70,8 +70,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
      thr(NULL), last_omp_style(NULL), last_pair_hybrid(NULL),
      _nthr(-1), _neighbor(true), _mixed(false), _reduced(true)
 {
-  if ((narg < 4) || (narg > 7)) error->all(FLERR,"Illegal package omp command");
+  if (narg < 4) error->all(FLERR,"Illegal package omp command");
-  if (strcmp(arg[1],"all") != 0) error->all(FLERR,"fix OMP has to operate on group 'all'");
 
   int nthreads = 1;
   if (narg > 3) {

src/input.cpp

@@ -1401,10 +1401,13 @@ void Input::package()
     error->all(FLERR,"Package command after simulation box is defined");
   if (narg < 1) error->all(FLERR,"Illegal package command");
 
+  // same checks for packages existing as in LAMMPS::post_create()
+  // since can be invoked here by package command in input script
+
   if (strcmp(arg[0],"cuda") == 0) {
-    if (!lmp->cuda)
+    if (lmp->cuda == NULL || lmp->cuda->cuda_exists == 0)
       error->all(FLERR,
-                 "Package cuda command without USER-CUDA package installed");
+                 "Package cuda command without USER-CUDA package enabled");
     lmp->cuda->accelerator(narg-1,&arg[1]);
 
   } else if (strcmp(arg[0],"gpu") == 0) {
@@ -1420,9 +1423,9 @@ void Input::package()
     delete [] fixarg;
 
   } else if (strcmp(arg[0],"kokkos") == 0) {
-    if (!lmp->kokkos)
+    if (lmp->kokkos == NULL || lmp->kokkos->kokkos_exists == 0)
       error->all(FLERR,
-                 "Package kokkos command without KOKKOS package installed");
+                 "Package kokkos command without KOKKOS package enabled");
     lmp->kokkos->accelerator(narg-1,&arg[1]);
 
   } else if (strcmp(arg[0],"omp") == 0) {

src/lammps.cpp

@@ -595,13 +595,12 @@ void LAMMPS::create()
 
 /* ----------------------------------------------------------------------
    check suffix consistency with installed packages
-     do this for GPU, USER-INTEL, USER-OMP
-     already done in constructor for USER-CUDA, KOKKOS
    turn off suffix2 = omp if USER-OMP is not installed
-   invoke package-specific setup commands
+   invoke package-specific deafult package commands
      only invoke if suffix is set and enabled
      also check if suffix2 is set
    called from LAMMPS constructor and after clear() command
+     so that package-specific core classes have been instantiated
 ------------------------------------------------------------------------- */
 
 void LAMMPS::post_create()
@@ -609,16 +608,25 @@ void LAMMPS::post_create()
   if (!suffix_enable) return;
 
   // suffix will always be set if suffix_enable = 1
+  // USER-CUDA and KOKKOS have package classes instantiated if enabled
+  //   via "-c on" and "-k on"
+  // GPU, INTEL, USER-OMP provide their own fixes which will have
+  //   been compiled with LAMMPS if those packages were installed
 
+  if (strcmp(suffix,"cuda") == 0 && (cuda == NULL || cuda->cuda_exists == 0))
+    error->all(FLERR,"Using suffix cuda without USER-CUDA package enabled");
   if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU"))
     error->all(FLERR,"Using suffix gpu without GPU package installed");
-  if (strcmp(suffix,"intel") == 0 && !modify->check_package("Intel"))
+  if (strcmp(suffix,"intel") == 0 && !modify->check_package("INTEL"))
     error->all(FLERR,"Using suffix intel without USER-INTEL package installed");
+  if (strcmp(suffix,"kk") == 0 && 
+      (kokkos == NULL || kokkos->kokkos_exists == 0))
+    error->all(FLERR,"Using suffix kk without KOKKOS package enabled");
   if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP"))
     error->all(FLERR,"Using suffix omp without USER-OMP package installed");
 
   // suffix2 only currently set by -sf intel
-  // need to unset if LAMMPS was not built with USER-OMP package
+  // unset if LAMMPS was not built with USER-OMP package
 
   if (suffix2 && strcmp(suffix2,"omp") == 0 && !modify->check_package("OMP")) {
     delete [] suffix2;
@@ -626,10 +634,9 @@ void LAMMPS::post_create()
   }
 
   if (suffix) {
-    if (strcmp(suffix,"gpu") == 0) input->one("package gpu force/neigh 0 0 1");
+    if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1");
+    if (strcmp(suffix,"intel") == 0) input->one("package intel 1");
     if (strcmp(suffix,"omp") == 0) input->one("package omp 0");
-    if (strcmp(suffix,"intel") == 0) 
-      input->one("package intel mixed balance -1");
   }
   if (suffix2) {
     if (strcmp(suffix,"omp") == 0) input->one("package omp 0");