update examples/COUPLE/simple sources to work with the current version of LAMMPS

examples/COUPLE/.gitignore

@@ -2,3 +2,7 @@
 *.d
 *.a
 *~
+liblammps.mod
+simpleC
+simpleCC
+simpleF

examples/COUPLE/simple/README

@@ -8,16 +8,15 @@ code to perform a coupled calculation.
 simple.cpp     is the C++ driver
 simple.c       is the C driver
 simple.f90     is the Fortran driver
-libfwrapper.c  is the Fortran-to-C wrapper
 
 The 3 codes do the same thing, so you can compare them to see how to
-drive LAMMPS from each language.  See lammps/python/example/simple.py
+drive LAMMPS from each language.  See python/example/simple.py
 to do something similar from Python.  The Fortran driver requires an
 additional wrapper library that interfaces the C interface of the
 LAMMPS library to Fortran and also translates the MPI communicator
 from Fortran to C.
 
-First build LAMMPS as a library (see examples/COUPLE/README), e.g. 
+First build LAMMPS as a library (see examples/COUPLE/README), e.g.
 
 make mode=shlib mpi
 
@@ -26,27 +25,23 @@ these, which include paths to the LAMMPS library interface, and
 linking with FFTW (only needed if you built LAMMPS as a library with
 its PPPM solver).
 
-This builds the C++ driver with the LAMMPS library using the mpiCC
+This builds the C++ driver with the LAMMPS library using the mpicxx
 (C++) compiler:
 
-mpiCC -I/home/sjplimp/lammps/src -c simple.cpp
-mpiCC -L/home/sjplimp/lammps/src simple.o -llammps -lfftw -o simpleCC
+mpicxx -I/home/sjplimp/lammps/src -c simple.cpp
+mpicxx -L/home/sjplimp/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 -lfftw -o simpleC
+mpicc -L/home/sjplimp/lammps/src simple.o -llammps -o simpleC
 
-This builds the Fortran wrapper and driver with the LAMMPS library
-using the mpicc (C) and mpifort (Fortran) compilers, using the wrapper
-in the fortran directory:
+This builds the Fortran module and driver with the LAMMPS library
+using the mpifort (Fortran) compilers, using the Fortran module from
+the fortran directory:
 
-cp ../fortran/libfwrapper.c .
-mpicc -I/home/sjplimp/lammps/src -c libfwrapper.c
-mpifort -c simple.f90
-mpifort -L/home/sjplimp/lammps/src simple.o libfwrapper.o \
-    -llammps -lfftw -o simpleF
+mpifort -L/home/sjplimp/lammps/src ../../../fortran/lammps.f90 simple.f90 -llammps -o simpleF
 
 You then run simpleCC, simpleC, or simpleF on a parallel machine
 on some number of processors Q with 2 arguments:

examples/COUPLE/simple/simple.c

@@ -23,7 +23,7 @@
 #include <stdlib.h>
 #include <string.h>
 #include <mpi.h>
-#include "lammps/library.h"        /* this is a LAMMPS include file */
+#include "library.h"        /* this is a LAMMPS include file */
 
 int main(int narg, char **arg)
 {
@@ -124,10 +124,10 @@ int main(int narg, char **arg)
 
   /* use commands_string() and commands_list() to invoke more commands */
 
-  char *strtwo = "run 10\nrun 20";
+  const char *strtwo = "run 10\nrun 20";
   if (lammps == 1) lammps_commands_string(lmp,strtwo);
 
-  char *cmds[2];
+  const char *cmds[2];
   cmds[0] = "run 10";
   cmds[1] = "run 20";
   if (lammps == 1) lammps_commands_list(lmp,2,cmds);

examples/COUPLE/simple/simple.cpp

@@ -25,10 +25,10 @@
 #include <mpi.h>
 
 // these are LAMMPS include files
-#include <lammps/lammps.h>
-#include <lammps/input.h>
-#include <lammps/atom.h>
-#include <lammps/library.h>
+#include "lammps.h"
+#include "input.h"
+#include "atom.h"
+#include "library.h"
 
 using namespace LAMMPS_NS;
 
@@ -135,10 +135,10 @@ int main(int narg, char **arg)
 
   // use commands_string() and commands_list() to invoke more commands
 
-  char *strtwo = (char *) "run 10\nrun 20";
+  const char *strtwo = (char *) "run 10\nrun 20";
   if (lammps == 1) lammps_commands_string(lmp,strtwo);
 
-  char *cmds[2];
+  const char *cmds[2];
   cmds[0] = (char *) "run 10";
   cmds[1] = (char *) "run 20";
   if (lammps == 1) lammps_commands_list(lmp,2,cmds);

examples/COUPLE/simple/simple.f90

@@ -18,13 +18,14 @@
 !   See README for compilation instructions
 
 PROGRAM f_driver
+  USE mpi
+  USE liblammps
   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
+  INTEGER :: color, nprocs_lammps, comm_lammps
+  TYPE(LAMMPS) :: lmp
 
   REAL (kind=8), ALLOCATABLE :: x(:)
   REAL (kind=8), PARAMETER   :: epsilon=0.1
@@ -58,14 +59,14 @@ PROGRAM f_driver
      END IF
   END IF
 
-  lammps = 0
+  color = 0
   IF (me < nprocs_lammps) THEN
-     lammps = 1
+     color = 1
   ELSE
-     lammps = MPI_UNDEFINED
+     color = MPI_UNDEFINED
   END IF
 
-  CALL mpi_comm_split(MPI_COMM_WORLD,lammps,0,comm_lammps,ierr)
+  CALL mpi_comm_split(MPI_COMM_WORLD,color,0,comm_lammps,ierr)
 
   ! open LAMMPS input script on rank zero
 
@@ -81,7 +82,7 @@ PROGRAM f_driver
   ! (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)
+  IF (color == 1) lmp=lammps(comm=comm_lammps)
 
   n = 0
   DO
@@ -99,7 +100,7 @@ PROGRAM f_driver
      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)
+     IF (color == 1) CALL lmp%command(line(1:n))
   END DO
   CLOSE(UNIT=fp)
 
@@ -109,27 +110,27 @@ PROGRAM f_driver
   ! put coords back into LAMMPS
   ! run a single step with changed coords */
 
-  IF (lammps == 1) THEN
-     CALL lammps_command(ptr,'run 10',6)
+  IF (color == 1) THEN
+     CALL lmp%command('run 10')
 
-     CALL lammps_get_natoms(ptr,natoms)
+     natoms = NINT(lmp%get_natoms())
      ALLOCATE(x(3*natoms))
 
      ! these calls are commented out, b/c libfwrapper.c
      ! needs to be updated to use gather_atoms and scatter_atoms
 
-     !CALL lammps_gather_atoms(ptr,'x',1,3,x);
+     !CALL lammps_gather_atoms(ptr,'x',1,3,x)
      !x(1) = x(1) + epsilon
-     !CALL lammps_scatter_atoms(ptr,'x',1,3,x);
+     !CALL lammps_scatter_atoms(ptr,'x',1,3,x)
 
      DEALLOCATE(x)
 
-     CALL lammps_command(ptr,'run 1',5);
+     CALL lmp%command('run 1')
   END IF
 
   ! free LAMMPS object
 
-  IF (lammps == 1) CALL lammps_close(ptr);
+  IF (color == 1) CALL lmp%close()
 
   ! close down MPI