lammps/examples/couple/c++_driver.cpp

/* ----------------------------------------------------------------------
   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.
------------------------------------------------------------------------- */

// umbrella = simple example of how an umbrella program
//            can invoke LAMMPS as a library on some subset of procs
// Syntax: umbrella P in.lammps
//         P = # of procs to run LAMMPS on
//             must be <= # of procs the umbrella code itself runs on
//         in.lammps = LAMMPS input script
// See README for compilation instructions

#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "mpi.h"
#include "lammps.h"         // these are LAMMPS include files
#include "input.h"
#include "atom.h"
#include "library.h"

using namespace LAMMPS_NS;

int main(int narg, char **arg)
{
  // setup MPI and various communicators
  // umbrella is all procs in MPI_COMM_WORLD
  // comm_lammps only has 1st P procs (could be all or any subset)

  MPI_Init(&narg,&arg);

  if (narg != 3) {
    printf("Syntax: umbrella P in.lammps\n");
    exit(1);
  }

  int me,nprocs;
  MPI_Comm_rank(MPI_COMM_WORLD,&me);
  MPI_Comm_size(MPI_COMM_WORLD,&nprocs);

  int nprocs_lammps = atoi(arg[1]);
  if (nprocs_lammps > nprocs) {
    if (me == 0)
      printf("ERROR: LAMMPS cannot use more procs than available\n");
    MPI_Abort(MPI_COMM_WORLD,1);
  }

  int lammps;
  if (me < nprocs_lammps) lammps = 1;
  else lammps = MPI_UNDEFINED;
  MPI_Comm comm_lammps;
  MPI_Comm_split(MPI_COMM_WORLD,lammps,0,&comm_lammps);
  
  // open LAMMPS input script

  FILE *fp;
  if (me == 0) {
    fp = fopen(arg[2],"r");
    if (fp == NULL) {
      printf("ERROR: Could not open LAMMPS input script\n");
      MPI_Abort(MPI_COMM_WORLD,1);
    }
  }

  // run the input script thru LAMMPS one line at a time until end-of-file
  // umbrella 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 input->one() on the line
  
  LAMMPS *lmp;
  if (lammps == 1) lmp = new LAMMPS(0,NULL,comm_lammps);

  int n;
  char line[1024];
  while (1) {
    if (me == 0) {
      if (fgets(line,1024,fp) == NULL) n = 0;
      else n = strlen(line) + 1;
      if (n == 0) fclose(fp);
    }
    MPI_Bcast(&n,1,MPI_INT,0,MPI_COMM_WORLD);
    if (n == 0) break;
    MPI_Bcast(line,n,MPI_CHAR,0,MPI_COMM_WORLD);
    if (lammps == 1) lmp->input->one(line);
  }

  // run 10 more steps
  // get coords from LAMMPS
  // change coords of 1st atom
  // put coords back into LAMMPS
  // run a single step with changed coords

  if (lammps == 1) {
    lmp->input->one("run 10");

    int natoms = static_cast<int> (lmp->atom->natoms);
    double *x = new double[3*natoms];
    lammps_get_coords(lmp,x);          // no LAMMPS class function for this
    double epsilon = 0.1;
    x[0] += epsilon;
    lammps_put_coords(lmp,x);          // no LAMMPS class function for this
    delete [] x;

    lmp->input->one("run 1");
  }

  if (lammps == 1) delete lmp;

  // close down MPI

  MPI_Finalize();
}