git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8636 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/COUPLE/README

@@ -34,5 +34,7 @@ library		    collection of useful inter-code communication routines
 simple		    simple example of driver code calling LAMMPS as library
 fortran             a wrapper on the LAMMPS library API that
  		      can be called from Fortran
+fortran2            a more sophisticated wrapper on the LAMMPS library API that
+ 		      can be called from Fortran
 
 Each sub-directory has its own README.

examples/COUPLE/fortran/README

@@ -1,9 +1,8 @@
 libfwrapper.c is a C file that wraps 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 code that does this.
+See the couple/simple/simple.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 Fortran code that uses this
-wrapper and links to the LAMMPS library.
+See the README file in that dir for instructions on how to build a
+Fortran code that uses this wrapper and links to the LAMMPS library.

examples/COUPLE/fortran/libfwrapper.c

@@ -22,7 +22,7 @@
 #include "library.h"        /* this is a LAMMPS include file */
 
 /* wrapper for creating a lammps instance from fortran.
-   since fortran has no simple way to emit a c-compatible
+   since fortran has no simple way to emit a C-compatible
    argument array, we don't support it. for simplicity,
    the address of the pointer to the lammps object is
    stored in a 64-bit integer on all platforms. */
@@ -109,6 +109,8 @@ void lammps_get_natoms_(int64_t *ptr, MPI_Fint *natoms)
 
 /* 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+/* NOTE: this is now out-of-date, needs to be updated to lammps_gather_atoms()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;
@@ -117,8 +119,12 @@ void lammps_get_coords_(int64_t *ptr, double *coords)
     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+/* NOTE: this is now out-of-date, needs to be updated to lammps_scatter_atoms()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;
@@ -127,3 +133,4 @@ void lammps_put_coords_(int64_t *ptr, double *coords)
     lammps_put_coords(obj,coords);
 }
 
+*/

examples/COUPLE/fortran2/LAMMPS-wrapper.cpp

@@ -0,0 +1,235 @@
+/* -----------------------------------------------------------------------
+    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.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+    Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
+                          University of Tennessee, Knoxville (USA), 2012
+------------------------------------------------------------------------- */
+
+/* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
+   provides a (I hope) robust Fortran interface to library.cpp and
+   library.h.  All functions herein COULD be added to library.cpp instead of
+   including this as a separate file. See the README for instructions. */
+
+#include <mpi.h>
+#include "LAMMPS-wrapper.h"
+#include <library.h>
+#include <lammps.h>
+#include <atom.h>
+#include <fix.h>
+#include <compute.h>
+#include <modify.h>
+#include <error.h>
+
+using namespace LAMMPS_NS;
+
+void lammps_open_fortran_wrapper (int argc, char **argv,
+      MPI_Fint communicator, void **ptr)
+{
+   MPI_Comm C_communicator = MPI_Comm_f2c (communicator);
+   lammps_open (argc, argv, C_communicator, ptr);
+}
+
+int lammps_get_ntypes (void *ptr)
+{
+  class LAMMPS *lmp = (class LAMMPS *) ptr;
+  int ntypes = lmp->atom->ntypes;
+  return ntypes;
+}
+
+void lammps_error_all (void *ptr, const char *file, int line, const char *str)
+{
+   class LAMMPS *lmp = (class LAMMPS *) ptr;
+   lmp->error->all (file, line, str);
+}
+
+int lammps_extract_compute_vectorsize (void *ptr, char *id, int style)
+{
+   class LAMMPS *lmp = (class LAMMPS *) ptr;
+   int icompute = lmp->modify->find_compute(id);
+   if ( icompute < 0 ) return 0;
+   class Compute *compute = lmp->modify->compute[icompute];
+
+   if ( style == 0 )
+   {
+      if ( !compute->vector_flag )
+         return 0;
+      else
+         return compute->size_vector;
+   }
+   else if ( style == 1 )
+   {
+      return lammps_get_natoms (ptr);
+   }
+   else if ( style == 2 )
+   {
+      if ( !compute->local_flag )
+         return 0;
+      else
+         return compute->size_local_rows;
+   }
+   else
+      return 0;
+}
+
+void lammps_extract_compute_arraysize (void *ptr, char *id, int style,
+      int *nrows, int *ncols)
+{
+   class LAMMPS *lmp = (class LAMMPS *) ptr;
+   int icompute = lmp->modify->find_compute(id);
+   if ( icompute < 0 )
+   {
+      *nrows = 0;
+      *ncols = 0;
+   }
+   class Compute *compute = lmp->modify->compute[icompute];
+
+   if ( style == 0 )
+   {
+      if ( !compute->array_flag )
+      {
+         *nrows = 0;
+         *ncols = 0;
+      }
+      else
+      {
+         *nrows = compute->size_array_rows;
+         *ncols = compute->size_array_cols;
+      }
+   }
+   else if ( style == 1 )
+   {
+      if ( !compute->peratom_flag )
+      {
+         *nrows = 0;
+         *ncols = 0;
+      }
+      else
+      {
+         *nrows = lammps_get_natoms (ptr);
+         *ncols = compute->size_peratom_cols;
+      }
+   }
+   else if ( style == 2 )
+   {
+      if ( !compute->local_flag )
+      {
+         *nrows = 0;
+         *ncols = 0;
+      }
+      else
+      {
+         *nrows = compute->size_local_rows;
+         *ncols = compute->size_local_cols;
+      }
+   }
+   else
+   {
+      *nrows = 0;
+      *ncols = 0;
+   }
+
+   return;
+}
+
+int lammps_extract_fix_vectorsize (void *ptr, char *id, int style)
+{
+   class LAMMPS *lmp = (class LAMMPS *) ptr;
+   int ifix = lmp->modify->find_fix(id);
+   if ( ifix < 0 ) return 0;
+   class Fix *fix = lmp->modify->fix[ifix];
+
+   if ( style == 0 )
+   {
+      if ( !fix->vector_flag )
+         return 0;
+      else
+         return fix->size_vector;
+   }
+   else if ( style == 1 )
+   {
+      return lammps_get_natoms (ptr);
+   }
+   else if ( style == 2 )
+   {
+      if ( !fix->local_flag )
+         return 0;
+      else
+         return fix->size_local_rows;
+   }
+   else
+      return 0;
+}
+
+void lammps_extract_fix_arraysize (void *ptr, char *id, int style,
+      int *nrows, int *ncols)
+{
+   class LAMMPS *lmp = (class LAMMPS *) ptr;
+   int ifix = lmp->modify->find_fix(id);
+   if ( ifix < 0 )
+   {
+      *nrows = 0;
+      *ncols = 0;
+   }
+   class Fix *fix = lmp->modify->fix[ifix];
+
+   if ( style == 0 )
+   {
+      if ( !fix->array_flag )
+      {
+         *nrows = 0;
+         *ncols = 0;
+      }
+      else
+      {
+         *nrows = fix->size_array_rows;
+         *ncols = fix->size_array_cols;
+      }
+   }
+   else if ( style == 1 )
+   {
+      if ( !fix->peratom_flag )
+      {
+         *nrows = 0;
+         *ncols = 0;
+      }
+      else
+      {
+         *nrows = lammps_get_natoms (ptr);
+         *ncols = fix->size_peratom_cols;
+      }
+   }
+   else if ( style == 2 )
+   {
+      if ( !fix->local_flag )
+      {
+         *nrows = 0;
+         *ncols = 0;
+      }
+      else
+      {
+         *nrows = fix->size_local_rows;
+         *ncols = fix->size_local_cols;
+      }
+   }
+   else
+   {
+      *nrows = 0;
+      *ncols = 0;
+   }
+
+   return;
+
+}
+
+/* vim: set ts=3 sts=3 expandtab: */

examples/COUPLE/fortran2/LAMMPS-wrapper.h

@@ -0,0 +1,47 @@
+/* -----------------------------------------------------------------------
+    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.
+------------------------------------------------------------------------- */
+
+/* ------------------------------------------------------------------------
+    Contributing author:  Karl D. Hammond <karlh@ugcs.caltech.edu>
+                          University of Tennessee, Knoxville (USA), 2012
+------------------------------------------------------------------------- */
+
+/* This is set of "wrapper" functions to assist LAMMPS.F90, which itself
+   provides a (I hope) robust Fortran interface to library.cpp and
+   library.h.  All prototypes herein COULD be added to library.h instead of
+   including this as a separate file. See the README for instructions. */
+
+/* These prototypes probably belong in mpi.h in the src/STUBS directory. */
+#ifndef OPEN_MPI
+#define MPI_Comm_f2c(a) a
+#define MPI_Fint int
+#endif
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+/* Prototypes for auxiliary functions */
+void lammps_open_fortran_wrapper (int, char**, MPI_Fint, void**);
+int lammps_get_ntypes (void*);
+int lammps_extract_compute_vectorsize (void*, char*, int);
+void lammps_extract_compute_arraysize (void*, char*, int, int*, int*);
+int lammps_extract_fix_vectorsize (void*, char*, int);
+void lammps_extract_fix_arraysize (void*, char*, int, int*, int*);
+void lammps_error_all (void *ptr, const char*, int, const char*);
+
+#ifdef __cplusplus
+}
+#endif
+
+/* vim: set ts=3 sts=3 expandtab: */

examples/COUPLE/fortran2/README

@@ -0,0 +1,213 @@
+LAMMPS.F90 defines a Fortran 2003 module, LAMMPS, which wraps all functions in
+src/library.h so they can be used directly from Fortran-encoded programs.
+
+All functions in src/library.h that use and/or return C-style pointers have
+Fortran wrapper functions that use Fortran-style arrays, pointers, and
+strings; all C-style memory management is handled internally with no user
+intervention.
+
+-------------------------------------
+
+--COMPILATION--
+
+First, be advised that mixed-language programming is not trivial.  It requires
+you to link in the required libraries of all languages you use (in this case,
+those for Fortran, C, and C++), as well as any other libraries required.
+You are also advised to read the --USE-- section below before trying to
+compile.
+
+The following steps will work to compile this module (replace ${LAMMPS_SRC}
+with the path to your LAMMPS source directory):
+ (1) Compile LAMMPS as a static library.  Call the resulting file ${LAMMPS_LIB},
+     which will have an actual name lake liblmp_openmpi.a.  If compiling
+     using the MPI stubs in ${LAMMPS_SRC}/STUBS, you will need to know where
+     libmpi.a is as well (I'll call it ${MPI_STUBS} hereafter)
+ (2) Copy said library to your Fortran program's source directory or include
+     its location in a -L${LAMMPS_SRC} flag to your compiler.
+ (3) Compile (but don't link!) LAMMPS.F90.  Example:
+        mpif90 -c LAMMPS.f90
+     OR
+        gfortran -c LAMMPS.F90
+     Copy the LAMMPS.o and lammps.mod (or whatever your compiler calls module
+     files) to your Fortran program's source directory.
+     NOTE:  you may get a warning such as,
+        subroutine lammps_open_wrapper (argc, argv, communicator, ptr) &
+        Variable 'communicator' at (1) is a parameter to the BIND(C)
+        procedure 'lammps_open_wrapper' but may not be C interoperable
+     This is normal (see --IMPLEMENTATION NOTES--).
+ (4) Compile (but don't link) LAMMPS-wrapper.cpp.  You will need its header
+     file as well.  You will have to provide the locations of LAMMPS's
+     header files.  For example,
+        mpicxx -c -I${LAMMPS_SRC} LAMMPS-wrapper.cpp
+     OR
+        g++ -c -I${LAMMPS_SRC} -I${LAMMPS_SRC}/STUBS LAMMPS-wrapper.cpp
+     OR
+        icpc -c -I${LAMMPS_SRC} -I${LAMMPS_SRC}/STUBS LAMMPS-wrapper.cpp
+     Copy the resulting object file LAMMPS-wrapper.o to your Fortran program's
+     source directory.
+ (4b) OPTIONAL:  Make a library so you can carry around two files instead of
+     three.  Example:
+        ar rs liblammps_fortran.a LAMMPS.o LAMMPS-wrapper.o
+     This will create the file liblammps_fortran.a that you can use in place
+     of "LAMMPS.o LAMMPS-wrapper.o" in part (6).  Note that you will still
+     need to have the .mod file from part (3).
+
+     It is also possible to add LAMMPS.o and LAMMPS-wrapper.o into the
+     LAMMPS library (e.g., liblmp_openmpi.a) instead of creating a separate
+     library, like so:
+        ar rs ${LAMMPS_LIB} LAMMPS.o LAMMPS-wrapper.o
+     In this case, you can now use the Fortran wrapper functions as if they
+     were part of the usual LAMMPS library interface (if you have the module
+     file visible to the compiler, that is).
+ (5) Compile your Fortran program.  Example:
+        mpif90 -c myfreeformatfile.f90
+        mpif90 -c myfixedformatfile.f
+     OR
+        gfortran -c myfreeformatfile.f90
+        gfortran -c myfixedformatfile.f
+     The object files generated by these steps are collectively referred to
+     as ${my_object_files} in the next step(s).
+
+     IMPORTANT:  If the Fortran module from part (3) is not in the current
+     directory or in one searched by the compiler for module files, you will
+     need to include that location via the -I flag to the compiler.
+ (6) Link everything together, including any libraries needed by LAMMPS (such
+     as the C++ standard library, the C math library, the JPEG library, fftw,
+     etc.)  For example,
+        mpif90 LAMMPS.o LAMMPS-wrapper.o ${my_object_files} \
+            ${LAMMPS_LIB} -lstdc++ -lm
+     OR
+        gfortran LAMMPS.o LAMMPS-wrapper.o ${my_object_files} \
+            ${LAMMPS_LIB} ${MPI_STUBS} -lstdc++ -lm
+     OR
+        ifort LAMMPS.o LAMMPS-wrapper.o ${my_object_files} \
+            ${LAMMPS_LIB} ${MPI_STUBS} -cxxlib -limf -lm
+     Any other required libraries (e.g. -ljpeg, -lfftw) should be added to
+     the end of this line.
+
+You should now have a working executable.
+
+Steps 3 and 4 above are accomplished, possibly after some modifications to
+the makefile, by make using the attached makefile.
+
+-------------------------------------
+
+--USAGE--
+
+To use this API, your program unit (PROGRAM/SUBROUTINE/FUNCTION/MODULE/etc.)
+should look something like this:
+  program call_lammps
+    use LAMMPS
+    ! Other modules, etc.
+    implicit none
+    type (lammps_instance) :: lmp ! This is a pointer to your LAMMPS instance
+    double precision :: fix
+    double precision, dimension(:), allocatable :: fix2
+    ! Rest of declarations
+    call lammps_open_no_mpi ('lmp -in /dev/null -screen out.lammps',lmp)
+    ! Set up rest of program here
+    call lammps_file (lmp, 'in.example')
+    call lammps_extract_fix (fix, lmp, '2', 0, 1, 1, 1)
+    call lammps_extract_fix (fix2, lmp, '4', 0, 2, 1, 1)
+    call lammps_close (lmp)
+  end program call_lammps
+
+Important notes:
+ * All arguments which are char* variables in library.cpp are character (len=*)
+   variables here.  For example,
+        call lammps_command (lmp, 'units metal')
+   will work as expected.
+ * The public functions (the only ones you can use) have interfaces as
+   described in the comments at the top of LAMMPS.F90.  They are not always
+   the same as those in library.h, since C strings are replaced by Fortran
+   strings and the like.
+ * The module attempts to check whether you have done something stupid (such
+   as assign a 2D array to a scalar), but it's not perfect.  For example, the
+   command
+        call lammps_extract_global (nlocal, ptr, 'nlocal')
+   will give nlocal correctly if nlocal is of type INTEGER, but it will give
+   the wrong answer if nlocal is of type REAL or DOUBLE PRECISION.  This is a
+   feature of the (void*) type cast in library.cpp.  There is no way I can
+   check this for you!
+ * You are allowed to use REAL or DOUBLE PRECISION floating-point numbers.
+   All LAMMPS data (which are of type REAL(C_double)) are rounded off if
+   placed in single precision variables.  It is tacitly assumed that NO C++
+   variables are of type float; everything is int or double (since this is
+   all library.cpp currently handles).
+ * An example of a complete program is offered at the end of this file.
+
+-------------------------------------
+
+--TROUBLESHOOTING--
+
+Compile-time errors probably indicate that your compiler is not new enough to
+support Fortran 2003 features.  For example, GCC 4.1.2 will not compile this
+module, but GCC 4.4.0 will.
+
+If your compiler balks at 'use, intrinsic :: ISO_C_binding,' try removing the
+intrinsic part so it looks like an ordinary module.  However, it is likely
+that such a compiler will also have problems with everything else in the
+file as well.
+
+If you get a segfault as soon as the lammps_open call is made, check that you
+compiled your program AND LAMMPS-header.cpp using the same MPI headers.  Using
+the stubs for one and the actual MPI library for the other will cause major
+problems.
+
+If you find run-time errors, please pass them along via the LAMMPS Users
+mailing list.  Please provide a minimal working example along with the names
+and versions of the compilers you are using.  Please make sure the error is
+repeatable and is in MY code, not yours (generating a minimal working example
+will usually ensure this anyway).
+
+-------------------------------------
+
+--IMPLEMENTATION NOTES--
+
+The Fortran procedures have the same names as the C procedures, and
+their purpose is the same, but they may take different arguments.  Here are
+some of the important differences:
+ * lammps_open and lammps_open_no_mpi take a string instead of argc and
+   argv.  This is necessary because C and C++ have a very different way
+   of treating strings than Fortran.
+ * All C++ functions that accept char* pointers now accept Fortran-style
+   strings within this interface instead.
+ * All of the lammps_extract_[something] functions, which return void*
+   C-style pointers, have been replaced by generic subroutines that return
+   Fortran variables (which may be arrays).  The first argument houses the
+   variable to be returned; all other arguments are identical except as
+   stipulated above.  Note that it is not possible to declare generic
+   functions that are selected based solely on the type/kind/rank (TKR)
+   signature of the return value, only based on the TKR of the arguments.
+ * The SHAPE of the first argument to lammps_extract_[something] is checked
+   against the "shape" of the C array (e.g., double vs. double* vs. double**).
+   Calling a subroutine with arguments of inappropriate rank will result in an
+   error at run time.
+ * All arrays passed to subroutines must be ALLOCATABLE and are REALLOCATED
+   to fit the shape of the array LAMMPS will be returning.
+ * The indices i and j in lammps_extract_fix are used the same way they
+   are in f_ID[i][j] references in LAMMPS (i.e., starting from 1).  This is
+   different than the way library.cpp uses these numbers, but is more
+   consistent with the way arrays are accessed in LAMMPS and in Fortran.
+ * The char* pointer normally returned by lammps_command is thrown away
+   in this version; note also that lammps_command is now a subroutine
+   instead of a function.
+ * The pointer to LAMMPS itself is of type(lammps_instance), which is itself
+   a synonym for type(C_ptr), part of ISO_C_BINDING.  Type (C_ptr) is
+   C's void* data type.  This should be the only C data type that needs to
+   be used by the end user.
+ * This module will almost certainly generate a compile-time warning,
+   such as,
+         subroutine lammps_open_wrapper (argc, argv, communicator, ptr) &
+      Variable 'communicator' at (1) is a parameter to the BIND(C)
+      procedure 'lammps_open_wrapper' but may not be C interoperable
+   This happens because lammps_open_wrapper actually takes a Fortran
+   INTEGER argument, whose type is defined by the MPI library itself.  The
+   Fortran integer is converted to a C integer by the MPI library (if such
+   conversion is actually necessary).
+ * Unlike library.cpp, this module returns COPIES of the data LAMMPS actually
+   uses.  This is done for safety reasons, as you should, in general, not be
+   overwriting LAMMPS data directly from Fortran.  If you require this
+   functionality, it is possible to write another function that, for example,
+   returns a Fortran pointer that resolves to the C/C++ data instead of
+   copying the contents of that pointer to the original array as is done now.

examples/COUPLE/fortran2/in.simple

@@ -0,0 +1,15 @@
+units metal
+lattice bcc 3.1656
+region simbox block 0 10 0 10 0 10
+create_box 2 simbox
+create_atoms 1 region simbox
+pair_style eam/fs
+pair_coeff * * path/to/my_potential.eam.fs A1 A2
+mass 1 58.2 # These are made-up numbers
+mass 2 28.3
+velocity all create 1200.0 7474848 dist gaussian
+fix 1 all nve
+fix 2 all dt/reset 1 1E-5 1E-3 0.01 units box
+fix 4 all ave/histo 10 5 100 0.5 1.5 50 f_2 file temp.histo ave running
+thermo_style custom step dt temp press etotal f_4[1][1]
+thermo 100

examples/COUPLE/fortran2/makefile

@@ -0,0 +1,33 @@
+SHELL = /bin/sh
+
+# Path to LAMMPS extraction directory
+LAMMPS_ROOT = ../svn-dist
+LAMMPS_SRC = $(LAMMPS_ROOT)/src
+
+# Remove the line below if using mpicxx/mpic++ as your C++ compiler
+MPI_STUBS = $(LAMMPS_SRC)/STUBS
+
+FC = gfortran # replace with your Fortran compiler
+CXX = g++     # replace with your C++ compiler
+
+# Flags for Fortran compiler, C++ compiler, and C preprocessor, respectively
+FFLAGS = -O2
+CXXFLAGS = -O2
+CPPFLAGS =
+
+all : liblammps_fortran.a
+
+liblammps_fortran.a : LAMMPS.o LAMMPS-wrapper.o
+	$(AR) rs $@ $^
+
+LAMMPS.o lammps.mod : LAMMPS.F90
+	$(FC) $(CPPFLAGS) $(FFLAGS) -c $<
+
+LAMMPS-wrapper.o : LAMMPS-wrapper.cpp LAMMPS-wrapper.h
+	$(CXX) $(CPPFLAGS) $(CXXFLAGS) -c $< -I$(LAMMPS_SRC) -I$(MPI_STUBS)
+
+clean :
+	$(RM) *.o *.mod liblammps_fortran.a
+
+dist :
+	tar -czf Fortran-interface.tar.gz LAMMPS-wrapper.h LAMMPS-wrapper.cpp LAMMPS.F90 makefile README

examples/COUPLE/fortran2/simple.f90

@@ -0,0 +1,44 @@
+program simple
+
+   use LAMMPS
+   implicit none
+
+   type (lammps_instance) :: lmp
+   double precision :: compute, fix, fix2
+   double precision, dimension(:), allocatable :: compute_v, mass, r
+   double precision, dimension(:,:), allocatable :: x
+   real, dimension(:,:), allocatable :: x_r
+
+   call lammps_open_no_mpi ('',lmp)
+   call lammps_file (lmp, 'in.simple')
+   call lammps_command (lmp, 'run 500')
+
+   call lammps_extract_fix (fix, lmp, '2', 0, 1, 1, 1)
+   print *, 'Fix is ', fix
+
+   call lammps_extract_fix (fix2, lmp, '4', 0, 2, 1, 1)
+   print *, 'Fix 2 is ', fix2
+
+   call lammps_extract_compute (compute, lmp, 'thermo_temp', 0, 0)
+   print *, 'Compute is ', compute
+
+   call lammps_extract_compute (compute_v, lmp, 'thermo_temp', 0, 1)
+   print *, 'Vector is ', compute_v
+
+   call lammps_extract_atom (mass, lmp, 'mass')
+   print *, 'Mass is ', mass
+
+   call lammps_extract_atom (x, lmp, 'x')
+   if ( .not. allocated (x) ) print *, 'x is not allocated'
+   print *, 'x is ', x(1,:)
+
+   call lammps_extract_atom (x_r, lmp, 'x')
+   if ( .not. allocated (x_r) ) print *, 'x is not allocated'
+   print *, 'x_r is ', x_r(1,:)
+
+   call lammps_get_coords (lmp, r)
+   print *, 'r is ', r(1:3)
+
+   call lammps_close (lmp)
+
+end program simple

examples/COUPLE/simple/README

@@ -35,7 +35,8 @@ gcc -L/home/sjplimp/lammps/src simple.o \
     -llmp_g++ -lfftw -lmpich -lmpl -lpthread -lstdc++ -o simpleC
 
 This builds the Fortran wrapper and driver with the LAMMPS library
-using a Fortran and C compiler:
+using a Fortran and C compiler, using the wrapper in the fortran
+directory:
 
 cp ../fortran/libfwrapper.c .
 gcc -I/home/sjplimp/lammps/src -c libfwrapper.c