fix_npt_cuda.cpp

/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

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

#include <cstring>
#include "fix_npt_cuda.h"
#include "modify.h"
#include "error.h"

#include "cuda_modify_flags.h"

using namespace LAMMPS_NS;
using namespace FixConst;
using namespace FixConstCuda;

/* ---------------------------------------------------------------------- */

FixNPTCuda::FixNPTCuda(LAMMPS *lmp, int narg, char **arg) :
  FixNHCuda(lmp, narg, arg)
{
  cuda = lmp->cuda;
   if(cuda == NULL)
        error->all(FLERR,"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");

  if (!tstat_flag)
    error->all(FLERR,"Temperature control must be used with fix npt");
  if (!pstat_flag)
    error->all(FLERR,"Pressure control must be used with fix npt");

  // create a new compute temp style
  // id = fix-ID + temp
  // compute group = all since pressure is always global (group all)
  // and thus its KE/temperature contribution should use group all

  int n = strlen(id) + 6;
  id_temp = new char[n];
  strcpy(id_temp,id);
  strcat(id_temp,"_temp");

  char **newarg = new char*[3];
  newarg[0] = id_temp;
  newarg[1] = (char *) "all";
  newarg[2] = (char *) "temp/cuda";

  modify->add_compute(3,newarg);
  delete [] newarg;
  tflag = 1;

  // create a new compute pressure style
  // id = fix-ID + press, compute group = all
  // pass id_temp as 4th arg to pressure constructor

  n = strlen(id) + 7;
  id_press = new char[n];
  strcpy(id_press,id);
  strcat(id_press,"_press");

  newarg = new char*[4];
  newarg[0] = id_press;
  newarg[1] = (char *) "all";
  newarg[2] = (char *) "pressure/cuda";
  newarg[3] = id_temp;
  modify->add_compute(4,newarg);
  delete [] newarg;
  pflag = 1;
}