2e6df83b9b
together they are conflicting due to the use of ans to copy forces back from device to host. The other 2 kernels (induce part) do not touch forces and energies.
182 lines
9.0 KiB
C++
182 lines
9.0 KiB
C++
/***************************************************************************
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amoeba_ext.cpp
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-------------------
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Trung Dac Nguyen (Northwestern)
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Functions for LAMMPS access to amoeba acceleration routines.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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email : trung.nguyen@northwestern.edu
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***************************************************************************/
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#include <iostream>
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#include <cassert>
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#include <cmath>
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#include "lal_amoeba.h"
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using namespace std;
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using namespace LAMMPS_AL;
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static Amoeba<PRECISION,ACC_PRECISION> AMOEBAMF;
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// ---------------------------------------------------------------------------
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// Allocate memory on host and device and copy constants to device
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// ---------------------------------------------------------------------------
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int amoeba_gpu_init(const int ntypes, const int max_amtype,
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const double *host_pdamp, const double *host_thole,
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const double *host_dirdamp,
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const double *host_special_mpole,
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const double *host_special_polar_wscale,
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const double *host_special_polar_piscale,
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const double *host_special_polar_pscale,
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const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const int maxspecial15,
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const double cell_size, int &gpu_mode, FILE *screen,
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const double polar_dscale, const double polar_uscale,
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int& tep_size) {
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AMOEBAMF.clear();
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gpu_mode=AMOEBAMF.device->gpu_mode();
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double gpu_split=AMOEBAMF.device->particle_split();
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int first_gpu=AMOEBAMF.device->first_device();
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int last_gpu=AMOEBAMF.device->last_device();
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int world_me=AMOEBAMF.device->world_me();
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int gpu_rank=AMOEBAMF.device->gpu_rank();
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int procs_per_gpu=AMOEBAMF.device->procs_per_gpu();
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tep_size=sizeof(PRECISION);
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AMOEBAMF.device->init_message(screen,"amoeba",first_gpu,last_gpu);
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bool message=false;
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if (AMOEBAMF.device->replica_me()==0 && screen)
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message=true;
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if (message) {
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fprintf(screen,"Initializing GPU and compiling on process 0...");
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fflush(screen);
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}
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int init_ok=0;
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if (world_me==0)
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init_ok=AMOEBAMF.init(ntypes, max_amtype, host_pdamp, host_thole, host_dirdamp,
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host_special_mpole, host_special_polar_wscale,
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host_special_polar_piscale, host_special_polar_pscale,
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nlocal, nall, max_nbors, maxspecial, maxspecial15,
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cell_size, gpu_split, screen, polar_dscale, polar_uscale);
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AMOEBAMF.device->world_barrier();
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if (message)
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fprintf(screen,"Done.\n");
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for (int i=0; i<procs_per_gpu; i++) {
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if (message) {
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if (last_gpu-first_gpu==0)
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fprintf(screen,"Initializing GPU %d on core %d...",first_gpu,i);
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else
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fprintf(screen,"Initializing GPUs %d-%d on core %d...",first_gpu,
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last_gpu,i);
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fflush(screen);
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}
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if (gpu_rank==i && world_me!=0)
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init_ok=AMOEBAMF.init(ntypes, max_amtype, host_pdamp, host_thole, host_dirdamp,
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host_special_mpole, host_special_polar_wscale,
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host_special_polar_piscale, host_special_polar_pscale,
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nlocal, nall, max_nbors, maxspecial, maxspecial15,
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cell_size, gpu_split, screen, polar_dscale, polar_uscale);
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AMOEBAMF.device->gpu_barrier();
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if (message)
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fprintf(screen,"Done.\n");
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}
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if (message)
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fprintf(screen,"\n");
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if (init_ok==0)
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AMOEBAMF.estimate_gpu_overhead();
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return init_ok;
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}
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void amoeba_gpu_clear() {
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AMOEBAMF.clear();
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}
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int** amoeba_gpu_compute_multipole_real(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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int *host_amtype, int *host_amgroup, double **host_rpole,
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double *sublo, double *subhi, tagint *tag, int **nspecial,
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tagint **special, int *nspecial15, tagint** special15,
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const bool eflag, const bool vflag, const bool eatom,
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const bool vatom, int &host_start,
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int **ilist, int **jnum, const double cpu_time,
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bool &success, const double aewald, const double felec, const double off2,
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double *host_q, double *boxlo, double *prd, void **tep_ptr) {
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return AMOEBAMF.compute_multipole_real(ago, inum_full, nall, host_x, host_type,
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host_amtype, host_amgroup, host_rpole, sublo, subhi,
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tag, nspecial, special, nspecial15, special15,
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eflag, vflag, eatom, vatom, host_start, ilist, jnum,
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cpu_time, success, aewald, felec, off2, host_q, boxlo, prd, tep_ptr);
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}
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int** amoeba_gpu_compute_udirect2b(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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int *host_amtype, int *host_amgroup, double **host_rpole,
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double **host_uind, double **host_uinp,
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double *sublo, double *subhi, tagint *tag, int **nspecial,
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tagint **special, int *nspecial15, tagint** special15,
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const bool eflag, const bool vflag, const bool eatom,
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const bool vatom, int &host_start,
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int **ilist, int **jnum, const double cpu_time,
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bool &success, const double aewald, const double off2, double *host_q,
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double *boxlo, double *prd, void **fieldp_ptr) {
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return AMOEBAMF.compute_udirect2b(ago, inum_full, nall, host_x, host_type,
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host_amtype, host_amgroup, host_rpole, host_uind, host_uinp,
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sublo, subhi, tag, nspecial, special, nspecial15, special15,
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eflag, vflag, eatom, vatom, host_start, ilist, jnum,
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cpu_time, success, aewald, off2, host_q, boxlo, prd, fieldp_ptr);
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}
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int** amoeba_gpu_compute_umutual2b(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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int *host_amtype, int *host_amgroup, double **host_rpole,
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double **host_uind, double **host_uinp,
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double *sublo, double *subhi, tagint *tag, int **nspecial,
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tagint **special, int *nspecial15, tagint** special15,
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const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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int **ilist, int **jnum, const double cpu_time,
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bool &success, const double aewald, const double off2, double *host_q,
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double *boxlo, double *prd, void **fieldp_ptr) {
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return AMOEBAMF.compute_umutual2b(ago, inum_full, nall, host_x, host_type,
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host_amtype, host_amgroup, host_rpole, host_uind, host_uinp,
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sublo, subhi, tag, nspecial, special, nspecial15, special15,
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eflag, vflag, eatom, vatom, host_start, ilist, jnum,
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cpu_time, success, aewald, off2, host_q, boxlo, prd, fieldp_ptr);
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}
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int** amoeba_gpu_compute_polar_real(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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int *host_amtype, int *host_amgroup,
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double **host_rpole, double **host_uind, double **host_uinp,
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double *sublo, double *subhi, tagint *tag, int **nspecial,
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tagint **special, int *nspecial15, tagint** special15,
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const bool eflag, const bool vflag, const bool eatom,
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const bool vatom, int &host_start,
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int **ilist, int **jnum, const double cpu_time,
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bool &success, const double aewald, const double felec, const double off2,
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double *host_q, double *boxlo, double *prd, void **tep_ptr) {
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return AMOEBAMF.compute_polar_real(ago, inum_full, nall, host_x, host_type,
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host_amtype, host_amgroup, host_rpole, host_uind, host_uinp,
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sublo, subhi, tag, nspecial, special, nspecial15, special15,
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eflag, vflag, eatom, vatom, host_start, ilist, jnum,
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cpu_time, success, aewald, felec, off2, host_q, boxlo, prd, tep_ptr);
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}
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double amoeba_gpu_bytes() {
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return AMOEBAMF.host_memory_usage();
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}
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