forked from lijiext/lammps
make the legacy fortran wrapper work (again)
This commit is contained in:
Axel Kohlmeyer
parent
ca3d10fa39
commit
5457accb3d
|
|
@ -1,7 +1,7 @@
|
|||
libfwrapper.c is a C file that wraps the LAMMPS library API
|
||||
in src/library.h so that it can be called from Fortran.
|
||||
libfwrapper.c is a C file that wraps a few functions of the LAMMPS
|
||||
library API in src/library.h so that it can be called from Fortran.
|
||||
|
||||
See the couple/simple/simple.f90 program for an example of a Fortran
|
||||
See the couple/simple/simple_f77.f90 program for an example of a Fortran
|
||||
code that does this.
|
||||
|
||||
See the README file in that dir for instructions on how to build a
|
||||
|
|
|
|||
|
|
@ -29,14 +29,7 @@
|
|||
|
||||
void lammps_open_(MPI_Fint *comm, int64_t *ptr)
|
||||
{
|
||||
void *obj;
|
||||
MPI_Comm ccomm;
|
||||
|
||||
/* convert MPI communicator from fortran to c */
|
||||
ccomm = MPI_Comm_f2c(*comm);
|
||||
|
||||
lammps_open(0,NULL,ccomm,&obj);
|
||||
*ptr = (int64_t) obj;
|
||||
*ptr = (int64_t) lammps_open_fortran(0,NULL,*comm);
|
||||
}
|
||||
|
||||
/* no-MPI version of the wrapper from above. */
|
||||
|
|
@ -107,30 +100,3 @@ void lammps_get_natoms_(int64_t *ptr, MPI_Fint *natoms)
|
|||
*natoms = lammps_get_natoms(obj);
|
||||
}
|
||||
|
||||
/* wrapper to copy coordinates from lammps to fortran */
|
||||
|
||||
/* NOTE: this is now out-of-date, needs to be updated to lammps_gather_atoms()
|
||||
|
||||
void lammps_get_coords_(int64_t *ptr, double *coords)
|
||||
{
|
||||
void *obj;
|
||||
obj = (void *) *ptr;
|
||||
|
||||
lammps_get_coords(obj,coords);
|
||||
}
|
||||
|
||||
*/
|
||||
|
||||
/* wrapper to copy coordinates from fortran to lammps */
|
||||
|
||||
/* NOTE: this is now out-of-date, needs to be updated to lammps_scatter_atoms()
|
||||
|
||||
void lammps_put_coords_(int64_t *ptr, double *coords)
|
||||
{
|
||||
void *obj;
|
||||
obj = (void *) *ptr;
|
||||
|
||||
lammps_put_coords(obj,coords);
|
||||
}
|
||||
|
||||
*/
|
||||
|
|
|
|||
|
|
@ -7,18 +7,21 @@ code to perform a coupled calculation.
|
|||
|
||||
simple.cpp is the C++ driver
|
||||
simple.c is the C driver
|
||||
simple.f90 is the Fortran driver
|
||||
simple.f90 is the Fortran driver using the new Fortran module
|
||||
simple_f77.f90 is the Fortran driver using the legacy Fortran wrapper
|
||||
|
||||
The 3 codes do the same thing, so you can compare them to see how to
|
||||
The 4 codes do the same thing, so you can compare them to see how to
|
||||
drive LAMMPS from each language. See python/example/simple.py
|
||||
to do something similar from Python. The Fortran driver requires a
|
||||
Fortran module that uses the Fortran 03 ISO_C_BINDING module to
|
||||
to do something similar from Python. The new Fortran driver requires
|
||||
a Fortran module that uses the Fortran 03 ISO_C_BINDING module to
|
||||
interface the LAMMPS C library functions to Fortran.
|
||||
|
||||
First build LAMMPS as a library (see examples/COUPLE/README), e.g.
|
||||
|
||||
make mode=shlib mpi
|
||||
|
||||
or via CMake through settings -DBUILD_SHARED_LIBS=on
|
||||
|
||||
You can then build any of the driver codes with compile lines like
|
||||
these, which include paths to the LAMMPS library interface, and
|
||||
linking with FFTW (only needed if you built LAMMPS as a library with
|
||||
|
|
@ -27,22 +30,27 @@ its PPPM solver).
|
|||
This builds the C++ driver with the LAMMPS library using the mpicxx
|
||||
(C++) compiler:
|
||||
|
||||
mpicxx -I/home/sjplimp/lammps/src -c simple.cpp
|
||||
mpicxx -L/home/sjplimp/lammps/src simple.o -llammps -o simpleCC
|
||||
mpicxx -I${HOME}/lammps/src -c simple.cpp
|
||||
mpicxx -L${HOME}/lammps/src simple.o -llammps -o simpleCC
|
||||
|
||||
This builds the C driver with the LAMMPS library using the mpicc (C)
|
||||
compiler:
|
||||
|
||||
mpicc -I/home/sjplimp/lammps/src -c simple.c
|
||||
mpicc -L/home/sjplimp/lammps/src simple.o -llammps -o simpleC
|
||||
mpicc -I${HOME}/lammps/src -c simple.c
|
||||
mpicc -L${HOME}/lammps/src simple.o -llammps -o simpleC
|
||||
|
||||
This builds the Fortran module and driver with the LAMMPS library
|
||||
using the mpifort (Fortran) compilers, using the Fortran module from
|
||||
the fortran directory:
|
||||
|
||||
mpifort -L/home/sjplimp/lammps/src ../../../fortran/lammps.f90 simple.f90 -llammps -o simpleF
|
||||
mpifort -L${HOME}/lammps/src ../../../fortran/lammps.f90 simple.f90 -llammps -o simpleF
|
||||
|
||||
You then run simpleCC, simpleC, or simpleF on a parallel machine
|
||||
This builds the legacy Fortran wrapper and driver with the LAMMPS library
|
||||
using the mpifort (Fortran) MPI compiler wrapper (assuming GNU gfortran).
|
||||
|
||||
mpifort -std=legacy -L${HOME}/lammps/src ../fortran/libfwrapper.c simple.f90 -llammps -o simpleF77
|
||||
|
||||
You then run simpleCC, simpleC, simpleF, or simpleF77 on a parallel machine
|
||||
on some number of processors Q with 2 arguments:
|
||||
|
||||
% mpirun -np Q simpleCC P in.lj
|
||||
|
|
|
|||
|
|
@ -29,7 +29,7 @@ PROGRAM f_driver
|
|||
|
||||
REAL (kind=8), ALLOCATABLE :: x(:)
|
||||
REAL (kind=8), PARAMETER :: epsilon=0.1
|
||||
|
||||
|
||||
CHARACTER (len=64) :: arg
|
||||
CHARACTER (len=1024) :: line
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,125 @@
|
|||
! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
! www.cs.sandia.gov/~sjplimp/lammps.html
|
||||
! Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
|
||||
!
|
||||
! Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
! certain rights in this software. This software is distributed under
|
||||
! the GNU General Public License.
|
||||
!
|
||||
! See the README file in the top-level LAMMPS directory.
|
||||
|
||||
! f_driver = simple example of how an umbrella program
|
||||
! can invoke LAMMPS as a library on some subset of procs
|
||||
! Syntax: simpleF P in.lammps
|
||||
! P = # of procs to run LAMMPS on
|
||||
! must be <= # of procs the driver code itself runs on
|
||||
! in.lammps = LAMMPS input script
|
||||
! See README for compilation instructions
|
||||
|
||||
PROGRAM f_driver
|
||||
IMPLICIT NONE
|
||||
INCLUDE 'mpif.h'
|
||||
|
||||
INTEGER, PARAMETER :: fp=20
|
||||
INTEGER :: n, narg, ierr, me, nprocs, natoms
|
||||
INTEGER :: lammps, nprocs_lammps, comm_lammps
|
||||
INTEGER (kind=8) :: ptr
|
||||
|
||||
REAL (kind=8), ALLOCATABLE :: x(:)
|
||||
REAL (kind=8), PARAMETER :: epsilon=0.1
|
||||
|
||||
CHARACTER (len=64) :: arg
|
||||
CHARACTER (len=1024) :: line
|
||||
|
||||
! setup MPI and various communicators
|
||||
! driver runs on all procs in MPI_COMM_WORLD
|
||||
! comm_lammps only has 1st P procs (could be all or any subset)
|
||||
|
||||
CALL mpi_init(ierr)
|
||||
|
||||
narg = command_argument_count()
|
||||
|
||||
IF (narg /= 2) THEN
|
||||
PRINT *, 'Syntax: simpleF P in.lammps'
|
||||
CALL mpi_abort(MPI_COMM_WORLD,1,ierr)
|
||||
END IF
|
||||
|
||||
CALL mpi_comm_rank(MPI_COMM_WORLD,me,ierr);
|
||||
CALL mpi_comm_size(MPI_COMM_WORLD,nprocs,ierr);
|
||||
|
||||
CALL get_command_argument(1,arg)
|
||||
READ (arg,'(I10)') nprocs_lammps
|
||||
|
||||
IF (nprocs_lammps > nprocs) THEN
|
||||
IF (me == 0) THEN
|
||||
PRINT *, 'ERROR: LAMMPS cannot use more procs than available'
|
||||
CALL mpi_abort(MPI_COMM_WORLD,2,ierr)
|
||||
END IF
|
||||
END IF
|
||||
|
||||
lammps = 0
|
||||
IF (me < nprocs_lammps) THEN
|
||||
lammps = 1
|
||||
ELSE
|
||||
lammps = MPI_UNDEFINED
|
||||
END IF
|
||||
|
||||
CALL mpi_comm_split(MPI_COMM_WORLD,lammps,0,comm_lammps,ierr)
|
||||
|
||||
! open LAMMPS input script on rank zero
|
||||
|
||||
CALL get_command_argument(2,arg)
|
||||
OPEN(UNIT=fp, FILE=arg, ACTION='READ', STATUS='OLD', IOSTAT=ierr)
|
||||
IF (ierr /= 0) THEN
|
||||
PRINT *, 'ERROR: Could not open LAMMPS input script'
|
||||
CALL mpi_abort(MPI_COMM_WORLD,3,ierr);
|
||||
END IF
|
||||
|
||||
! run the input script thru LAMMPS one line at a time until end-of-file
|
||||
! driver proc 0 reads a line, Bcasts it to all procs
|
||||
! (could just send it to proc 0 of comm_lammps and let it Bcast)
|
||||
! all LAMMPS procs call lammps_command() on the line */
|
||||
|
||||
IF (lammps == 1) CALL lammps_open(comm_lammps,ptr)
|
||||
|
||||
n = 0
|
||||
DO
|
||||
IF (me == 0) THEN
|
||||
READ (UNIT=fp, FMT='(A)', IOSTAT=ierr) line
|
||||
n = 0
|
||||
IF (ierr == 0) THEN
|
||||
n = LEN(TRIM(line))
|
||||
IF (n == 0 ) THEN
|
||||
line = ' '
|
||||
n = 1
|
||||
END IF
|
||||
END IF
|
||||
END IF
|
||||
CALL mpi_bcast(n,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
|
||||
IF (n == 0) EXIT
|
||||
CALL mpi_bcast(line,n,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr)
|
||||
IF (lammps == 1) CALL lammps_command(ptr,line,n)
|
||||
END DO
|
||||
CLOSE(UNIT=fp)
|
||||
|
||||
! run 10 more steps followed by a single step */
|
||||
|
||||
IF (lammps == 1) THEN
|
||||
CALL lammps_command(ptr,'run 10',6)
|
||||
|
||||
CALL lammps_get_natoms(ptr,natoms)
|
||||
print*,'natoms=',natoms
|
||||
|
||||
CALL lammps_command(ptr,'run 1',5);
|
||||
END IF
|
||||
|
||||
! free LAMMPS object
|
||||
|
||||
IF (lammps == 1) CALL lammps_close(ptr);
|
||||
|
||||
! close down MPI
|
||||
|
||||
CALL mpi_finalize(ierr)
|
||||
|
||||
END PROGRAM f_driver
|
||||
Loading…
Reference in New Issue