138 lines
3.8 KiB
C++
138 lines
3.8 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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Original Version:
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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See the README file in the top-level LAMMPS directory.
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-----------------------------------------------------------------------
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USER-CUDA Package and associated modifications:
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https://sourceforge.net/projects/lammpscuda/
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Christian Trott, christian.trott@tu-ilmenau.de
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Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
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Theoretical Physics II, University of Technology Ilmenau, Germany
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See the README file in the USER-CUDA directory.
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This software is distributed under the GNU General Public License.
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------------------------------------------------------------------------- */
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#include <cstring>
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#include <cstdlib>
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#include "fix_freeze_cuda.h"
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#include "fix_freeze_cuda_cu.h"
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#include "atom.h"
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#include "update.h"
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#include "respa.h"
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#include "error.h"
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#include "cuda.h"
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#include "memory.h"
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#include "modify.h"
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#include "cuda_modify_flags.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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using namespace FixConstCuda;
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/* ---------------------------------------------------------------------- */
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FixFreezeCuda::FixFreezeCuda(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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cuda = lmp->cuda;
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if(cuda == NULL)
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error->all(FLERR,"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
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if (narg != 3) error->all(FLERR,"Illegal fix freeze command");
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if (!atom->torque_flag)
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error->all(FLERR,"Fix freeze requires atom attribute torque");
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vector_flag = 1;
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size_vector = 3;
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global_freq = 1;
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extvector = 1;
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force_flag = 0;
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foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
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cu_foriginal=NULL;
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}
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/* ---------------------------------------------------------------------- */
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int FixFreezeCuda::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE_CUDA;
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mask |= THERMO_ENERGY_CUDA;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixFreezeCuda::init()
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{
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if(not cu_foriginal)
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cu_foriginal = new cCudaData<double, F_FLOAT, x> (foriginal,3);
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int count = 0;
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for (int i = 0; i < modify->nfix; i++)
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if (strcmp(modify->fix[i]->style,"freeze") == 0) count++;
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if (count > 1) error->all(FLERR,"More than one fix freeze");
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}
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/* ---------------------------------------------------------------------- */
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void FixFreezeCuda::setup(int vflag)
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{
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MYDBG( printf("# CUDA: FixFreezeCuda::setup\n"); )
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if (strstr(update->integrate_style,"verlet"))
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{
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Cuda_FixFreezeCuda_Init(&cuda->shared_data);
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cuda->cu_f->upload();
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post_force(vflag);
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cuda->cu_f->download();
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}
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MYDBG( printf("# CUDA: FixFreezeCuda::setup done\n"); )
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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void FixFreezeCuda::post_force(int vflag)
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{
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MYDBG( printf("# CUDA: FixFreezeCuda::postforce start\n"); )
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force_flag = 0;
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cu_foriginal->memset_device(0);
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Cuda_FixFreezeCuda_PostForce(&cuda->shared_data, groupbit, (F_FLOAT*) cu_foriginal->dev_data());
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cu_foriginal->download();
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}
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/* ---------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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return components of total force on fix group before force was changed
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------------------------------------------------------------------------- */
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double FixFreezeCuda::compute_vector(int n)
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{
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// only sum across procs one time
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if (force_flag == 0) {
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MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
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force_flag = 1;
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}
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return foriginal_all[n+1];
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}
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