diff --git a/PG-PuReMD/configure.ac b/PG-PuReMD/configure.ac index d0136ecfa3c41654d13fe94692c1b4c85ea4207c..a9eba5faeba12403e7b02c41390783b82ce0c8b6 100644 --- a/PG-PuReMD/configure.ac +++ b/PG-PuReMD/configure.ac @@ -67,8 +67,12 @@ CC="$MPICC" CFLAGS="$CFLAGS" AC_CHECK_DECL([OPEN_MPI], [mpi_vendor="OpenMPI"], [], [#include "mpi.h"]) +# MPICH v2 AC_CHECK_DECL([MPICH2], [mpi_vendor="MPICH"], [], [#include "mpi.h"]) +# MPICH v3 +AC_CHECK_DECL([MPICH_VERSION], [mpi_vendor="MPICH"], + [], [#include "mpi.h"]) CC="$sav_CC" CFLAGS="$sav_CFLAGS" diff --git a/PG-PuReMD/src/cuda/cuda_forces.h b/PG-PuReMD/src/cuda/cuda_forces.h index 4abdb52f6ba52703c1876d927aed490d87aef0b5..b618fa29ded5fbb5f5a85d845fe41d40a97f9c41 100644 --- a/PG-PuReMD/src/cuda/cuda_forces.h +++ b/PG-PuReMD/src/cuda/cuda_forces.h @@ -35,8 +35,6 @@ void Cuda_Compute_NonBonded_Forces( reax_system *, control_params *, int Cuda_Compute_Forces( reax_system*, control_params*, simulation_data*, storage*, reax_list**, output_controls*, mpi_datatypes* ); -void Print_Forces( reax_system * ); - #ifdef __cplusplus }