MODULE keepstuff USE LIBLAMMPS IMPLICIT NONE TYPE(LAMMPS), SAVE :: lmp INTEGER, SAVE :: mycomm CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = & [ CHARACTER(LEN=40) :: & 'region box block 0 $x 0 2 0 2', & 'create_box 1 box', & 'create_atoms 1 single 1.0 1.0 ${zpos}' ] CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: big_input = & [ CHARACTER(LEN=40) :: & 'region box block 0 $x 0 3 0 4', & 'create_box 1 box', & 'create_atoms 1 single 1.0 1.0 ${zpos}' ] CHARACTER(LEN=40), DIMENSION(2), PARAMETER :: cont_input = & [ CHARACTER(LEN=40) :: & 'create_atoms 1 single &', & ' 0.2 0.1 0.1' ] CHARACTER(LEN=60), DIMENSION(18), PARAMETER :: prop_input = & [ CHARACTER(LEN=60) :: 'fix 1 all nve', 'mass 1 3.0', & 'fix 2 all property/atom mol q rmass ghost yes', & 'fix 3 all property/atom i_one i2_two 2 d_three d2_four 2', & 'set group all mass 2.0', 'set atom 1 charge -1', & 'set atom 2 charge 1', 'set atom 1 mol 2', 'set atom 2 mol 1', & 'set atom 1 i_one -3', 'set atom 2 i_one 3', & 'set atom 1 d_three -1.3', 'set atom 2 d_three 3.5', & 'set atom 1 i_two[1] -3', 'set atom 2 i_two[2] 3', & 'set atom * d_four[1] -1.3', 'set atom * d_four[2] 3.5', & 'run 0 post no' ] CHARACTER(LEN=40), DIMENSION(1), PARAMETER :: more_input = & [ CHARACTER(LEN=40) :: 'create_atoms 1 single 0.5 0.5 0.5' ] CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = & [ CHARACTER(LEN=40) :: & 'pair_style lj/cut 2.5', & 'pair_coeff 1 1 1.0 1.0', & 'mass 1 2.0' ] INTERFACE FUNCTION c_strlen(str) BIND(C,name='strlen') USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_size_t IMPLICIT NONE TYPE(c_ptr), INTENT(IN), VALUE :: str INTEGER(c_size_t) :: c_strlen END FUNCTION c_strlen END INTERFACE CONTAINS FUNCTION f2c_string(f_string) RESULT(ptr) USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_char, c_ptr, c_size_t, & c_null_char, C_F_POINTER CHARACTER(LEN=*), INTENT(IN) :: f_string CHARACTER(LEN=1, KIND=c_char), POINTER :: c_string(:) TYPE(c_ptr) :: ptr INTEGER(c_size_t) :: i, n INTERFACE FUNCTION lammps_malloc(size) BIND(C, name='malloc') USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_size_t IMPLICIT NONE INTEGER(c_size_t), VALUE :: size TYPE(c_ptr) :: lammps_malloc END FUNCTION lammps_malloc END INTERFACE n = LEN_TRIM(f_string) ptr = lammps_malloc(n+1) CALL C_F_POINTER(ptr, c_string, [1]) DO i=1, n c_string(i) = f_string(i:i) END DO c_string(n+1) = c_null_char END FUNCTION f2c_string END MODULE keepstuff