196 lines
7.1 KiB
C++
196 lines
7.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Trung Dac Nguyen (U Chicago)
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------------------------------------------------------------------------- */
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#include "pair_edpd_gpu.h"
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#include "atom.h"
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#include "domain.h"
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#include "error.h"
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#include "force.h"
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#include "gpu_extra.h"
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#include "info.h"
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#include "neigh_list.h"
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#include "neighbor.h"
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#include "suffix.h"
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#include "update.h"
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#include <cmath>
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using namespace LAMMPS_NS;
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// External functions from cuda library for atom decomposition
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int edpd_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma,
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double **host_cut, double **host_power, double **host_kappa,
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double **host_powerT, double** host_cutT, double*** host_sc, double ***host_kc,
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double *host_mass, double *special_lj, const int power_flag, const int kappa_flag,
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const int inum, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen);
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void edpd_gpu_clear();
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int **edpd_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x,
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int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
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tagint **special, const bool eflag, const bool vflag, const bool eatom,
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const bool vatom, int &host_start, int **ilist, int **jnum,
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const double cpu_time, bool &success, double **host_v,
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const double dtinvsqrt, const int seed, const int timestep, double *boxlo,
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double *prd);
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void edpd_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x,
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int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
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const bool vflag, const bool eatom, const bool vatom, int &host_start,
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const double cpu_time, bool &success, tagint *tag, double **host_v,
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const double dtinvsqrt, const int seed, const int timestep, const int nlocal,
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double *boxlo, double *prd);
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void edpd_gpu_get_extra_data(double *host_T, double *host_cv);
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void edpd_gpu_update_flux(void **flux_ptr);
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double edpd_gpu_bytes();
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#define EPSILON 1.0e-10
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/* ---------------------------------------------------------------------- */
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PairEDPDGPU::PairEDPDGPU(LAMMPS *lmp) : PairEDPD(lmp), gpu_mode(GPU_FORCE)
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{
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flux_pinned = nullptr;
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respa_enable = 0;
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reinitflag = 0;
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cpu_time = 0.0;
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suffix_flag |= Suffix::GPU;
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GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
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}
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/* ----------------------------------------------------------------------
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free all arrays
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------------------------------------------------------------------------- */
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PairEDPDGPU::~PairEDPDGPU()
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{
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edpd_gpu_clear();
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}
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/* ---------------------------------------------------------------------- */
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void PairEDPDGPU::compute(int eflag, int vflag)
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{
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ev_init(eflag, vflag);
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int nall = atom->nlocal + atom->nghost;
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int inum, host_start;
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double dtinvsqrt = 1.0 / sqrt(update->dt);
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bool success = true;
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int *ilist, *numneigh, **firstneigh;
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double *T = atom->edpd_temp;
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double *cv = atom->edpd_cv;
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edpd_gpu_get_extra_data(T, cv);
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if (gpu_mode != GPU_FORCE) {
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double sublo[3], subhi[3];
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if (domain->triclinic == 0) {
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sublo[0] = domain->sublo[0];
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sublo[1] = domain->sublo[1];
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sublo[2] = domain->sublo[2];
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subhi[0] = domain->subhi[0];
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subhi[1] = domain->subhi[1];
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subhi[2] = domain->subhi[2];
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} else {
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domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi);
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}
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inum = atom->nlocal;
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firstneigh = edpd_gpu_compute_n(
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neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, atom->nspecial,
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atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh,
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cpu_time, success, atom->v, dtinvsqrt, seed, update->ntimestep, domain->boxlo, domain->prd);
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} else {
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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edpd_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
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eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->tag,
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atom->v, dtinvsqrt, seed, update->ntimestep, atom->nlocal, domain->boxlo, domain->prd);
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}
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if (!success) error->one(FLERR, "Insufficient memory on accelerator");
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// get the heat flux from device
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double *Q = atom->edpd_flux;
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edpd_gpu_update_flux(&flux_pinned);
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int nlocal = atom->nlocal;
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if (acc_float) {
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auto flux_ptr = (float *)flux_pinned;
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for (int i = 0; i < nlocal; i++)
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Q[i] = flux_ptr[i];
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} else {
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auto flux_ptr = (double *)flux_pinned;
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for (int i = 0; i < nlocal; i++)
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Q[i] = flux_ptr[i];
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}
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if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0)
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neighbor->build_topology();
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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void PairEDPDGPU::init_style()
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{
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// Repeat cutsq calculation because done after call to init_style
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double maxcut = -1.0;
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double mcut;
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for (int i = 1; i <= atom->ntypes; i++) {
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for (int j = i; j <= atom->ntypes; j++) {
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if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
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mcut = init_one(i, j);
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mcut *= mcut;
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if (mcut > maxcut) maxcut = mcut;
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cutsq[i][j] = cutsq[j][i] = mcut;
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} else
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cutsq[i][j] = cutsq[j][i] = 0.0;
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}
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}
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double cell_size = sqrt(maxcut) + neighbor->skin;
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int maxspecial = 0;
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if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
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int mnf = 5e-2 * neighbor->oneatom;
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int success =
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edpd_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, cut, power, kappa,
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powerT, cutT, sc, kc, atom->mass, force->special_lj,
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power_flag, kappa_flag, atom->nlocal, atom->nlocal + atom->nghost,
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mnf, maxspecial, cell_size, gpu_mode, screen);
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GPU_EXTRA::check_flag(success, error, world);
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acc_float = Info::has_accelerator_feature("GPU", "precision", "single");
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if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL);
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}
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/* ---------------------------------------------------------------------- */
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double PairEDPDGPU::memory_usage()
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{
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double bytes = Pair::memory_usage();
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return bytes + edpd_gpu_bytes();
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}
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