/*************************************************************************** pppm_ext.cpp ------------------- W. Michael Brown (ORNL) Functions for LAMMPS access to PPPM acceleration routines __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ begin : email : brownw@ornl.gov ***************************************************************************/ #include #include #include #include "lal_pppm.h" using namespace std; using namespace LAMMPS_AL; static PPPM PPPMF; static PPPM PPPMD; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- template grdtyp * pppm_gpu_init(memtyp &pppm, const int nlocal, const int nall, FILE *screen, const int order, const int nxlo_out, const int nylo_out, const int nzlo_out, const int nxhi_out, const int nyhi_out, const int nzhi_out, grdtyp **rho_coeff, grdtyp **vd_brick, const double slab_volfactor, const int nx_pppm, const int ny_pppm, const int nz_pppm, const bool split, int &success) { pppm.clear(0.0); int first_gpu=pppm.device->first_device(); int last_gpu=pppm.device->last_device(); int world_me=pppm.device->world_me(); int gpu_rank=pppm.device->gpu_rank(); int procs_per_gpu=pppm.device->procs_per_gpu(); pppm.device->init_message(screen,"pppm",first_gpu,last_gpu); bool message=false; if (pppm.device->replica_me()==0 && screen) message=true; if (message) { fprintf(screen,"Initializing Device and compiling on process 0..."); fflush(screen); } success=0; grdtyp * host_brick=NULL; if (world_me==0) host_brick=pppm.init(nlocal,nall,screen,order,nxlo_out,nylo_out,nzlo_out, nxhi_out,nyhi_out,nzhi_out,rho_coeff,vd_brick, slab_volfactor,nx_pppm,ny_pppm,nz_pppm,split,success); pppm.device->world_barrier(); if (message) fprintf(screen,"Done.\n"); for (int i=0; igpu_barrier(); if (message) fprintf(screen,"Done.\n"); } if (message) fprintf(screen,"\n"); return host_brick; } float * pppm_gpu_init_f(const int nlocal, const int nall, FILE *screen, const int order, const int nxlo_out, const int nylo_out, const int nzlo_out, const int nxhi_out, const int nyhi_out, const int nzhi_out, float **rho_coeff, float **vd_brick, const double slab_volfactor, const int nx_pppm, const int ny_pppm, const int nz_pppm, const bool split, const bool respa, int &success) { float *b=pppm_gpu_init(PPPMF,nlocal,nall,screen,order,nxlo_out,nylo_out, nzlo_out,nxhi_out,nyhi_out,nzhi_out,rho_coeff,vd_brick, slab_volfactor,nx_pppm,ny_pppm,nz_pppm,split,success); if (split==false && respa==false) PPPMF.device->set_single_precompute(&PPPMF); return b; } void pppm_gpu_clear_f(const double cpu_time) { PPPMF.clear(cpu_time); } int pppm_gpu_spread_f(const int ago, const int nlocal, const int nall, double **host_x, int *host_type, bool &success, double *host_q, double *boxlo, const double delxinv, const double delyinv, const double delzinv) { return PPPMF.spread(ago,nlocal,nall,host_x,host_type,success,host_q,boxlo, delxinv,delyinv,delzinv); } void pppm_gpu_interp_f(const float qqrd2e_scale) { PPPMF.interp(qqrd2e_scale); } double pppm_gpu_bytes_f() { return PPPMF.host_memory_usage(); } void pppm_gpu_forces_f(double **f) { double etmp; PPPMF.atom->data_unavail(); PPPMF.ans->get_answers(f,NULL,NULL,NULL,NULL,etmp); } double * pppm_gpu_init_d(const int nlocal, const int nall, FILE *screen, const int order, const int nxlo_out, const int nylo_out, const int nzlo_out, const int nxhi_out, const int nyhi_out, const int nzhi_out, double **rho_coeff, double **vd_brick, const double slab_volfactor, const int nx_pppm, const int ny_pppm, const int nz_pppm, const bool split, const bool respa, int &success) { double *b=pppm_gpu_init(PPPMD,nlocal,nall,screen,order,nxlo_out,nylo_out, nzlo_out,nxhi_out,nyhi_out,nzhi_out,rho_coeff, vd_brick,slab_volfactor,nx_pppm,ny_pppm,nz_pppm, split,success); if (split==false && respa==false) PPPMD.device->set_double_precompute(&PPPMD); return b; } void pppm_gpu_clear_d(const double cpu_time) { PPPMD.clear(cpu_time); } int pppm_gpu_spread_d(const int ago, const int nlocal, const int nall, double **host_x, int *host_type, bool &success, double *host_q, double *boxlo, const double delxinv, const double delyinv, const double delzinv) { return PPPMD.spread(ago,nlocal,nall,host_x,host_type,success,host_q,boxlo, delxinv,delyinv,delzinv); } void pppm_gpu_interp_d(const double qqrd2e_scale) { PPPMD.interp(qqrd2e_scale); } double pppm_gpu_bytes_d() { return PPPMD.host_memory_usage(); } void pppm_gpu_forces_d(double **f) { double etmp; PPPMD.atom->data_unavail(); PPPMD.ans->get_answers(f,NULL,NULL,NULL,NULL,etmp); }