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FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
USE ISO_C_BINDING, ONLY: c_ptr
USE liblammps
USE keepstuff, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_with_args
CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', &
'-echo','screen','-nocite','-var','zpos','1.5','-var','x','2']
lmp = lammps(args)
f_lammps_with_args = lmp%handle
END FUNCTION f_lammps_with_args
SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
USE ISO_C_BINDING, ONLY: c_null_ptr
USE liblammps
USE keepstuff, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
lmp%handle = c_null_ptr
END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_neigh_tests() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input
IMPLICIT NONE
CALL lmp%command('atom_modify map array')
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('compute c all rdf 100')
! We create one of the fixes that requests a neighbor list, none of which
! is part of LAMMPS without additional packages; as such, we only do this
! if REPLICA is included
IF (lmp%config_has_package('REPLICA')) THEN
CALL lmp%command('fix f all hyper/global 1.0 0.3 0.8 300.0')
CALL lmp%command('compute event all event/displace 1.0')
CALL lmp%command('hyper 0 100 f event') ! using "run 0" here segfaults (?)
ELSE
CALL lmp%command('run 0 post no') ! otherwise neighlists won't be requested
END IF
END SUBROUTINE f_lammps_setup_neigh_tests
FUNCTION f_lammps_pair_neighlist_test() BIND(C) RESULT(nlist_id)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int) :: nlist_id
nlist_id = lmp%find_pair_neighlist('lj/cut',.TRUE., 0, 0)
END FUNCTION f_lammps_pair_neighlist_test
FUNCTION f_lammps_fix_neighlist_test() BIND(C) RESULT(nlist_id)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int) :: nlist_id
nlist_id = lmp%find_fix_neighlist('f',0)
END FUNCTION f_lammps_fix_neighlist_test
FUNCTION f_lammps_compute_neighlist_test() BIND(C) RESULT(nlist_id)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int) :: nlist_id
nlist_id = lmp%find_compute_neighlist('c',0)
END FUNCTION f_lammps_compute_neighlist_test
FUNCTION f_lammps_neighlist_num_elements(id) BIND(C) RESULT(nelements)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: id
INTEGER(c_int) :: nelements
nelements = lmp%neighlist_num_elements(id)
END FUNCTION f_lammps_neighlist_num_elements
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