diff --git a/lib/gpu/lal_eam_alloy_ext.cpp b/lib/gpu/lal_eam_alloy_ext.cpp new file mode 100644 index 0000000000..282f93afeb --- /dev/null +++ b/lib/gpu/lal_eam_alloy_ext.cpp @@ -0,0 +1,143 @@ +/*************************************************************************** + eam_fs_ext.cpp + ------------------- + Trung Dac Nguyen, W. Michael Brown (ORNL) + + Functions for LAMMPS access to buck acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : brownw@ornl.gov nguyentd@ornl.gov + ***************************************************************************/ + +#include +#include +#include + +#include "lal_eam.h" + +using namespace std; +using namespace LAMMPS_AL; + +static EAM EAMALMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq, + int **host_type2rhor, int **host_type2z2r, int *host_type2frho, + double ***host_rhor_spline, double ***host_z2r_spline, + double ***host_frho_spline, + double rdr, double rdrho, double rhomax, int nrhor, + int nrho, int nz2r, int nfrho, int nr, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen, int &fp_size) { + EAMALMF.clear(); + gpu_mode=EAMALMF.device->gpu_mode(); + double gpu_split=EAMALMF.device->particle_split(); + int first_gpu=EAMALMF.device->first_device(); + int last_gpu=EAMALMF.device->last_device(); + int world_me=EAMALMF.device->world_me(); + int gpu_rank=EAMALMF.device->gpu_rank(); + int procs_per_gpu=EAMALMF.device->procs_per_gpu(); + + // disable host/device split for now + if (gpu_split != 1.0) + return -8; + + fp_size=sizeof(PRECISION); + + EAMALMF.device->init_message(screen,"eam/alloy",first_gpu,last_gpu); + + bool message=false; + if (EAMALMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, + host_type2frho, host_rhor_spline, host_z2r_spline, + host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, + nfrho, nr, nlocal, nall, 300, maxspecial, cell_size, + gpu_split, screen); + + EAMALMF.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"); + + if (init_ok==0) + EAMALMF.estimate_gpu_overhead(); + return init_ok; +} + +void eam_alloy_gpu_clear() { + EAMALMF.clear(); +} + +int ** eam_alloy_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, int &inum, void **fp_ptr) { + return EAMALMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success, + inum, fp_ptr); +} + +void eam_alloy_gpu_compute(const int ago, const int inum_full, const int nlocal, + const int nall, double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, + int &host_start, const double cpu_time, bool &success, + void **fp_ptr) { + EAMALMF.compute(ago,inum_full,nlocal,nall,host_x,host_type,ilist,numj, + firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success, + fp_ptr); +} + +void eam_alloy_gpu_compute_force(int *ilist, const bool eflag, const bool vflag, + const bool eatom, const bool vatom) { + EAMALMF.compute2(ilist, eflag, vflag, eatom, vatom); +} + + +double eam_alloy_gpu_bytes() { + return EAMALMF.host_memory_usage(); +} + + diff --git a/lib/gpu/lal_eam_fs_ext.cpp b/lib/gpu/lal_eam_fs_ext.cpp new file mode 100644 index 0000000000..4992f3ab98 --- /dev/null +++ b/lib/gpu/lal_eam_fs_ext.cpp @@ -0,0 +1,143 @@ +/*************************************************************************** + eam_fs_ext.cpp + ------------------- + Trung Dac Nguyen, W. Michael Brown (ORNL) + + Functions for LAMMPS access to buck acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : brownw@ornl.gov nguyentd@ornl.gov + ***************************************************************************/ + +#include +#include +#include + +#include "lal_eam.h" + +using namespace std; +using namespace LAMMPS_AL; + +static EAM EAMFSMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int eam_fs_gpu_init(const int ntypes, double host_cutforcesq, + int **host_type2rhor, int **host_type2z2r, int *host_type2frho, + double ***host_rhor_spline, double ***host_z2r_spline, + double ***host_frho_spline, + double rdr, double rdrho, double rhomax, int nrhor, + int nrho, int nz2r, int nfrho, int nr, + const int nlocal, const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen, int &fp_size) { + EAMFSMF.clear(); + gpu_mode=EAMFSMF.device->gpu_mode(); + double gpu_split=EAMFSMF.device->particle_split(); + int first_gpu=EAMFSMF.device->first_device(); + int last_gpu=EAMFSMF.device->last_device(); + int world_me=EAMFSMF.device->world_me(); + int gpu_rank=EAMFSMF.device->gpu_rank(); + int procs_per_gpu=EAMFSMF.device->procs_per_gpu(); + + // disable host/device split for now + if (gpu_split != 1.0) + return -8; + + fp_size=sizeof(PRECISION); + + EAMFSMF.device->init_message(screen,"eam/fs",first_gpu,last_gpu); + + bool message=false; + if (EAMFSMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, + host_type2frho, host_rhor_spline, host_z2r_spline, + host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, + nfrho, nr, nlocal, nall, 300, maxspecial, cell_size, + gpu_split, screen); + + EAMFSMF.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"); + + if (init_ok==0) + EAMFSMF.estimate_gpu_overhead(); + return init_ok; +} + +void eam_fs_gpu_clear() { + EAMFSMF.clear(); +} + +int ** eam_fs_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, int &inum, void **fp_ptr) { + return EAMFSMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success, + inum, fp_ptr); +} + +void eam_fs_gpu_compute(const int ago, const int inum_full, const int nlocal, + const int nall, double **host_x, int *host_type, + int *ilist, int *numj, int **firstneigh, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, + int &host_start, const double cpu_time, bool &success, + void **fp_ptr) { + EAMFSMF.compute(ago,inum_full,nlocal,nall,host_x,host_type,ilist,numj, + firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success, + fp_ptr); +} + +void eam_fs_gpu_compute_force(int *ilist, const bool eflag, const bool vflag, + const bool eatom, const bool vatom) { + EAMFSMF.compute2(ilist, eflag, vflag, eatom, vatom); +} + + +double eam_fs_gpu_bytes() { + return EAMFSMF.host_memory_usage(); +} + +