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add lammps_kokos_finalize() support to various LAMMPS wrappers and document

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Axel Kohlmeyer
2021-06-27 17:07:42 -04:00
parent 2ef47fce69
commit 9a740a4a60
6 changed files with 41 additions and 13 deletions
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15
fortran/lammps.f90
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@ -76,17 +76,15 @@ MODULE LIBLAMMPS
TYPE(c_ptr), VALUE :: handle
END SUBROUTINE lammps_close
SUBROUTINE lammps_mpi_init(handle) BIND(C, name='lammps_mpi_init')
IMPORT :: c_ptr
TYPE(c_ptr), VALUE :: handle
SUBROUTINE lammps_mpi_init() BIND(C, name='lammps_mpi_init')
END SUBROUTINE lammps_mpi_init
SUBROUTINE lammps_mpi_finalize(handle) &
BIND(C, name='lammps_mpi_finalize')
IMPORT :: c_ptr
TYPE(c_ptr), VALUE :: handle
SUBROUTINE lammps_mpi_finalize() BIND(C, name='lammps_mpi_finalize')
END SUBROUTINE lammps_mpi_finalize
SUBROUTINE lammps_kokkos_finalize() BIND(C, name='lammps_kokkos_finalize')
END SUBROUTINE lammps_kokkos_finalize
SUBROUTINE lammps_file(handle,filename) BIND(C, name='lammps_file')
IMPORT :: c_ptr
TYPE(c_ptr), VALUE :: handle
@ -188,7 +186,8 @@ CONTAINS
IF (PRESENT(finalize)) THEN
IF (finalize) THEN
CALL lammps_mpi_finalize(self%handle)
CALL lammps_kokkos_finalize()
CALL lammps_mpi_finalize()
END IF
END IF
END SUBROUTINE lmp_close