/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator Original Version: http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. ----------------------------------------------------------------------- USER-CUDA Package and associated modifications: https://sourceforge.net/projects/lammpscuda/ Christian Trott, christian.trott@tu-ilmenau.de Lars Winterfeld, lars.winterfeld@tu-ilmenau.de Theoretical Physics II, University of Technology Ilmenau, Germany See the README file in the USER-CUDA directory. This software is distributed under the GNU General Public License. ------------------------------------------------------------------------- */ #include #include #include "fix_set_force_cuda.h" #include "fix_set_force_cuda_cu.h" #include "atom.h" #include "update.h" #include "respa.h" #include "error.h" #include "cuda.h" #include "memory.h" #include "cuda_modify_flags.h" using namespace LAMMPS_NS; using namespace FixConst; using namespace FixConstCuda; /* ---------------------------------------------------------------------- */ FixSetForceCuda::FixSetForceCuda(LAMMPS *lmp, int narg, char **arg) : Fix(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 (narg != 6) error->all(FLERR,"Illegal fix setforce/cuda command"); vector_flag = 1; size_vector = 3; global_freq = 1; extvector = 1; flagx = flagy = flagz = 1; if (strcmp(arg[3],"NULL") == 0) flagx = 0; else xvalue = atof(arg[3]); if (strcmp(arg[4],"NULL") == 0) flagy = 0; else yvalue = atof(arg[4]); if (strcmp(arg[5],"NULL") == 0) flagz = 0; else zvalue = atof(arg[5]); force_flag = 0; foriginal[0] = foriginal[1] = foriginal[2] = 0.0; cu_foriginal=NULL; } /* ---------------------------------------------------------------------- */ int FixSetForceCuda::setmask() { int mask = 0; mask |= POST_FORCE_CUDA; mask |= THERMO_ENERGY_CUDA; mask |= POST_FORCE_RESPA; mask |= MIN_POST_FORCE_CUDA; return mask; } /* ---------------------------------------------------------------------- */ void FixSetForceCuda::init() { if(not cu_foriginal) cu_foriginal = new cCudaData (foriginal,3); if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; } /* ---------------------------------------------------------------------- */ void FixSetForceCuda::setup(int vflag) { MYDBG( printf("# CUDA: FixSetForceCuda::setup\n"); ) if (strstr(update->integrate_style,"verlet")) { Cuda_FixSetForceCuda_Init(&cuda->shared_data); cuda->cu_f->upload(); post_force(vflag); cuda->cu_f->download(); } else { ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); cuda->cu_f->download(); post_force_respa(vflag,nlevels_respa-1,0); cuda->cu_f->upload(); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } MYDBG( printf("# CUDA: FixSetForceCuda::setup done\n"); ) } /* ---------------------------------------------------------------------- */ void FixSetForceCuda::min_setup(int vflag) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixSetForceCuda::post_force(int vflag) { MYDBG( printf("# CUDA: FixSetForceCuda::postforce start\n"); ) force_flag = 0; cu_foriginal->memset_device(0); Cuda_FixSetForceCuda_PostForce(&cuda->shared_data, groupbit, xvalue, yvalue,zvalue,(F_FLOAT*) cu_foriginal->dev_data(),flagx,flagy,flagz); cu_foriginal->download(); } /* ---------------------------------------------------------------------- */ void FixSetForceCuda::post_force_respa(int vflag, int ilevel, int iloop) { if (ilevel == nlevels_respa-1) post_force(vflag); else { cuda->cu_f->download(); cuda->cu_mask->download(); double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; foriginal[0] = foriginal[1] = foriginal[2] = 0.0; force_flag = 0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { foriginal[0] += f[i][0]; foriginal[1] += f[i][1]; foriginal[2] += f[i][2]; if (flagx) f[i][0] = 0.0; if (flagy) f[i][1] = 0.0; if (flagz) f[i][2] = 0.0; } cuda->cu_f->upload(); } } /* ---------------------------------------------------------------------- */ void FixSetForceCuda::min_post_force(int vflag) { post_force(vflag); } /* ---------------------------------------------------------------------- return components of total force on fix group before force was changed ------------------------------------------------------------------------- */ double FixSetForceCuda::compute_vector(int n) { // only sum across procs one time if (force_flag == 0) { MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world); force_flag = 1; } return foriginal_all[n+1]; }