Loading doc/src/Section_packages.txt +3 −2 Original line number Diff line number Diff line Loading @@ -2063,7 +2063,8 @@ needs to be compiled and the pair style can be instantiated multiple times. [Author:] Sebastian Huetter, (Otto-von-Guericke University Magdeburg) based on the work of Greg Wagner (Northwestern U) while at Sandia. based on the Fortran version of Greg Wagner (Northwestern U) while at Sandia. [Install or un-install:] Loading examples/COUPLE/README +4 −1 Original line number Diff line number Diff line Loading @@ -41,5 +41,8 @@ fortran a simple 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 fortran3 wrapper written by Nir Goldman (LLNL), as an extension to fortran2, used for calling LAMMPS from Fortran DFTB+ code Each sub-directory has its own README. Each sub-directory has its own README with more details. examples/COUPLE/fortran3/LAMMPS-wrapper.cpp 0 → 100644 +236 −0 Original line number Diff line number Diff line /* ----------------------------------------------------------------------- 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> #include <cstdlib> 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/fortran3/LAMMPS-wrapper.h 0 → 100644 +40 −0 Original line number Diff line number Diff line /* ----------------------------------------------------------------------- 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. */ #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*, const char*, int, const char*); #ifdef __cplusplus } #endif /* vim: set ts=3 sts=3 expandtab: */ examples/COUPLE/fortran3/LAMMPS-wrapper2.cpp 0 → 100644 +57 −0 Original line number Diff line number Diff line /* ----------------------------------------------------------------------- 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-wrapper2.h" #include <library.h> #include <lammps.h> #include <atom.h> #include <input.h> #include <modify.h> #include <fix.h> #include <fix_external.h> #include <compute.h> #include <modify.h> #include <error.h> #include <cstdlib> using namespace LAMMPS_NS; extern "C" void f_callback(void *, bigint, int, tagint *, double **, double **); void lammps_set_callback (void *ptr) { class LAMMPS *lmp = (class LAMMPS *) ptr; int ifix = lmp->modify->find_fix_by_style("external"); FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix]; fix->set_callback(f_callback, ptr); return; } void lammps_set_user_energy (void *ptr, double energy) { class LAMMPS *lmp = (class LAMMPS *) ptr; int ifix = lmp->modify->find_fix_by_style("external"); FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix]; fix->set_energy(energy); return; } Loading
doc/src/Section_packages.txt +3 −2 Original line number Diff line number Diff line Loading @@ -2063,7 +2063,8 @@ needs to be compiled and the pair style can be instantiated multiple times. [Author:] Sebastian Huetter, (Otto-von-Guericke University Magdeburg) based on the work of Greg Wagner (Northwestern U) while at Sandia. based on the Fortran version of Greg Wagner (Northwestern U) while at Sandia. [Install or un-install:] Loading
examples/COUPLE/README +4 −1 Original line number Diff line number Diff line Loading @@ -41,5 +41,8 @@ fortran a simple 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 fortran3 wrapper written by Nir Goldman (LLNL), as an extension to fortran2, used for calling LAMMPS from Fortran DFTB+ code Each sub-directory has its own README. Each sub-directory has its own README with more details.
examples/COUPLE/fortran3/LAMMPS-wrapper.cpp 0 → 100644 +236 −0 Original line number Diff line number Diff line /* ----------------------------------------------------------------------- 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> #include <cstdlib> 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/fortran3/LAMMPS-wrapper.h 0 → 100644 +40 −0 Original line number Diff line number Diff line /* ----------------------------------------------------------------------- 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. */ #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*, const char*, int, const char*); #ifdef __cplusplus } #endif /* vim: set ts=3 sts=3 expandtab: */
examples/COUPLE/fortran3/LAMMPS-wrapper2.cpp 0 → 100644 +57 −0 Original line number Diff line number Diff line /* ----------------------------------------------------------------------- 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-wrapper2.h" #include <library.h> #include <lammps.h> #include <atom.h> #include <input.h> #include <modify.h> #include <fix.h> #include <fix_external.h> #include <compute.h> #include <modify.h> #include <error.h> #include <cstdlib> using namespace LAMMPS_NS; extern "C" void f_callback(void *, bigint, int, tagint *, double **, double **); void lammps_set_callback (void *ptr) { class LAMMPS *lmp = (class LAMMPS *) ptr; int ifix = lmp->modify->find_fix_by_style("external"); FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix]; fix->set_callback(f_callback, ptr); return; } void lammps_set_user_energy (void *ptr, double energy) { class LAMMPS *lmp = (class LAMMPS *) ptr; int ifix = lmp->modify->find_fix_by_style("external"); FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix]; fix->set_energy(energy); return; }
