220 lines
7.7 KiB
C++
220 lines
7.7 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_sph_taitwater_gpu.h"
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#include "atom.h"
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#include "comm.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 sph_taitwater_gpu_init(const int ntypes, double **cutsq, double** host_cut,
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double **host_viscosity, double* host_mass, double* host_rho0,
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double* host_soundspeed, double* host_B, const int dimension,
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double *special_lj, const int inum, const int nall,
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const int max_nbors, const int maxspecial,
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const double cell_size, int &gpu_mode, FILE *screen);
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void sph_taitwater_gpu_clear();
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int **sph_taitwater_gpu_compute_n(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, double *sublo,
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double *subhi, tagint *tag, int **nspecial,
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tagint **special, 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, bool &success,
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double **host_v);
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void sph_taitwater_gpu_compute(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, int *ilist, int *numj,
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int **firstneigh, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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const double cpu_time, bool &success, tagint *tag,
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double **host_v);
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void sph_taitwater_gpu_get_extra_data(double *host_rho);
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void sph_taitwater_gpu_update_drhoE(void **drhoE_ptr);
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double sph_taitwater_gpu_bytes();
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/* ---------------------------------------------------------------------- */
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PairSPHTaitwaterGPU::PairSPHTaitwaterGPU(LAMMPS *lmp) : PairSPHTaitwater(lmp), gpu_mode(GPU_FORCE)
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{
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drhoE_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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PairSPHTaitwaterGPU::~PairSPHTaitwaterGPU()
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{
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sph_taitwater_gpu_clear();
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}
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/* ---------------------------------------------------------------------- */
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void PairSPHTaitwaterGPU::compute(int eflag, int vflag)
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{
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ev_init(eflag, vflag);
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// check consistency of pair coefficients
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if (first) {
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for (int i = 1; i <= atom->ntypes; i++) {
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for (int j = 1; i <= atom->ntypes; i++) {
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if (cutsq[i][j] > 1.e-32) {
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if (!setflag[i][i] || !setflag[j][j]) {
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if (comm->me == 0) {
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printf(
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"SPH particle types %d and %d interact with cutoff=%g, but not all of their single particle properties are set.\n",
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i, j, sqrt(cutsq[i][j]));
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}
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}
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}
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}
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}
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first = 0;
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}
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int nall = atom->nlocal + atom->nghost;
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int inum, host_start;
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bool success = true;
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int *ilist, *numneigh, **firstneigh;
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double *rho = atom->rho;
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sph_taitwater_gpu_get_extra_data(rho);
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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 = sph_taitwater_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->vest);
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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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sph_taitwater_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,
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atom->tag, atom->vest);
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}
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if (!success) error->one(FLERR, "Insufficient memory on accelerator");
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// get the drho and dE from device
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double *drho = atom->drho;
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double *desph = atom->desph;
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sph_taitwater_gpu_update_drhoE(&drhoE_pinned);
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int nlocal = atom->nlocal;
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if (acc_float) {
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auto drhoE_ptr = (float *)drhoE_pinned;
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for (int i = 0; i < nlocal; i++)
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drho[i] += drhoE_ptr[i];
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drhoE_ptr += nlocal;
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for (int i = 0; i < nlocal; i++)
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desph[i] += drhoE_ptr[i];
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} else {
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auto drhoE_ptr = (double *)drhoE_pinned;
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for (int i = 0; i < nlocal; i++)
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drho[i] += drhoE_ptr[i];
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drhoE_ptr += nlocal;
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for (int i = 0; i < nlocal; i++)
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desph[i] += drhoE_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 PairSPHTaitwaterGPU::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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sph_taitwater_gpu_init(atom->ntypes + 1, cutsq, cut, viscosity, atom->mass,
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rho0, soundspeed, B, domain->dimension, force->special_lj,
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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 PairSPHTaitwaterGPU::memory_usage()
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{
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double bytes = Pair::memory_usage();
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return bytes + sph_taitwater_gpu_bytes();
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}
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