/* ---------------------------------------------------------------------- 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_addforce_cuda.h" #include "fix_addforce_cuda_cu.h" #include "atom.h" #include "update.h" #include "respa.h" #include "error.h" #include "force.h" #include "domain.h" #include "user_cuda.h" #include "memory.h" #include "cuda_modify_flags.h" using namespace LAMMPS_NS; using namespace FixConst; using namespace FixConstCuda; /* ---------------------------------------------------------------------- */ FixAddForceCuda::FixAddForceCuda(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 addforce/cuda command"); scalar_flag = 1; vector_flag = 1; size_vector = 3; global_freq = 1; extscalar = 1; extvector = 1; xvalue = force->numeric(FLERR,arg[3]); yvalue = force->numeric(FLERR,arg[4]); zvalue = force->numeric(FLERR,arg[5]); // optional args iregion = -1; int iarg = 6; while (iarg < narg) { if (strcmp(arg[iarg],"region") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce/cuda command"); iregion = domain->find_region(arg[iarg+1]); if (iregion == -1) error->all(FLERR,"Fix addforce/cuda region ID does not exist"); iarg += 2; } else error->all(FLERR,"Illegal fix addforce/cuda command"); } if(iregion!=-1) error->all(FLERR,"Error: fix addforce/cuda does not currently support 'region' option"); force_flag = 0; foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0; cu_foriginal = NULL; } /* ---------------------------------------------------------------------- */ int FixAddForceCuda::setmask() { int mask = 0; mask |= POST_FORCE_CUDA; mask |= THERMO_ENERGY_CUDA; mask |= POST_FORCE_RESPA; mask |= MIN_POST_FORCE_CUDA; return mask; } /* ---------------------------------------------------------------------- */ void FixAddForceCuda::init() { if(not cu_foriginal) cu_foriginal = new cCudaData (foriginal,4); if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; } /* ---------------------------------------------------------------------- */ void FixAddForceCuda::setup(int vflag) { MYDBG( printf("# CUDA: FixAddForceCuda::setup\n"); ) if (strstr(update->integrate_style,"verlet")) { Cuda_FixAddForceCuda_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: FixAddForceCuda::setup done\n"); ) } /* ---------------------------------------------------------------------- */ void FixAddForceCuda::min_setup(int vflag) { post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixAddForceCuda::post_force(int vflag) { MYDBG( printf("# CUDA: FixAddForceCuda::postforce start\n"); ) force_flag = 0; cu_foriginal->memset_device(0); Cuda_FixAddForceCuda_PostForce(&cuda->shared_data, groupbit, xvalue, yvalue,zvalue,(F_CFLOAT*) cu_foriginal->dev_data()); cu_foriginal->download(); } /* ---------------------------------------------------------------------- */ void FixAddForceCuda::post_force_respa(int vflag, int ilevel, int iloop) { if (ilevel == nlevels_respa-1) post_force(vflag); } /* ---------------------------------------------------------------------- */ void FixAddForceCuda::min_post_force(int vflag) { post_force(vflag); } /* ---------------------------------------------------------------------- potential energy of added force ------------------------------------------------------------------------- */ double FixAddForceCuda::compute_scalar() { // only sum across procs one time if (force_flag == 0) { MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world); force_flag = 1; } return foriginal_all[0]; } /* ---------------------------------------------------------------------- return components of total force on fix group before force was changed ------------------------------------------------------------------------- */ double FixAddForceCuda::compute_vector(int n) { // only sum across procs one time if (force_flag == 0) { MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world); force_flag = 1; } return foriginal_all[n+1]; }