Fix issue with Kokkos::finalize and library interface

src/KOKKOS/kokkos.cpp

@@ -291,9 +291,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
 KokkosLMP::~KokkosLMP()
 {
-  // finalize Kokkos
 
-  Kokkos::finalize();
 }
 
 /* ----------------------------------------------------------------------

src/accelerator_kokkos.h

@@ -123,5 +123,10 @@ class DAT {
 
 }
 
+namespace Kokkos {
+  static int is_initialized() {return false;}
+  static void finalize() {}
+}
+
 #endif
 #endif

src/error.cpp

@@ -75,7 +75,7 @@ void Error::universe_all(const std::string &file, int line, const std::string &s
 
   throw LAMMPSException(mesg);
 #else
-  if (lmp->kokkos) Kokkos::finalize();
+  if (Kokkos::is_initialized()) Kokkos::finalize();
   MPI_Finalize();
   exit(1);
 #endif
@@ -161,7 +161,7 @@ void Error::all(const std::string &file, int line, const std::string &str)
   if (logfile) fclose(logfile);
 
   if (universe->nworlds > 1) MPI_Abort(universe->uworld,1);
-  if (lmp->kokkos) Kokkos::finalize();
+  if (Kokkos::is_initialized()) Kokkos::finalize();
   MPI_Finalize();
   exit(1);
 #endif
@@ -200,6 +200,7 @@ void Error::one(const std::string &file, int line, const std::string &str)
 #else
   if (screen) fflush(screen);
   if (logfile) fflush(logfile);
+  if (Kokkos::is_initialized()) Kokkos::finalize();
   MPI_Abort(world,1);
   exit(1); // to trick "smart" compilers into believing this does not return
 #endif
@@ -246,7 +247,7 @@ void Error::done(int status)
   if (screen && screen != stdout) fclose(screen);
   if (logfile) fclose(logfile);
 
-  if (lmp->kokkos) Kokkos::finalize();
+  if (Kokkos::is_initialized()) Kokkos::finalize();
   MPI_Finalize();
   exit(status);
 }

src/library.cpp

@@ -18,6 +18,7 @@
 #include "library.h"
 #include <mpi.h>
 
+#include "accelerator_kokkos.h"
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
@@ -348,6 +349,11 @@ void lammps_mpi_finalize()
   }
 }
 
+void lammps_kokkos_finalize()
+{
+  if (Kokkos::is_initialized()) Kokkos::finalize();
+}
+
 // ----------------------------------------------------------------------
 // Library functions to process commands
 // ----------------------------------------------------------------------

src/library.h

@@ -96,6 +96,7 @@ void  lammps_close(void *handle);
 
 void  lammps_mpi_init();
 void  lammps_mpi_finalize();
+void  lammps_kokkos_finalize();
 
 /* ----------------------------------------------------------------------
  * Library functions to process commands

src/main.cpp

@@ -13,6 +13,7 @@
 
 #include "lammps.h"
 #include "input.h"
+#include "accelerator_kokkos.h"
 
 #include <mpi.h>
 #include <cstdlib>
@@ -53,8 +54,10 @@ int main(int argc, char **argv)
     lammps->input->file();
     delete lammps;
   } catch(LAMMPSAbortException &ae) {
+    if (Kokkos::is_initialized()) Kokkos::finalize();
     MPI_Abort(ae.universe, 1);
   } catch(LAMMPSException &e) {
+    if (Kokkos::is_initialized()) Kokkos::finalize();
     MPI_Barrier(MPI_COMM_WORLD);
     MPI_Finalize();
     exit(1);
@@ -64,6 +67,7 @@ int main(int argc, char **argv)
   lammps->input->file();
   delete lammps;
 #endif
+  if (Kokkos::is_initialized()) Kokkos::finalize();
   MPI_Barrier(MPI_COMM_WORLD);
   MPI_Finalize();
 }