262 lines
9.2 KiB
C++
262 lines
9.2 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://lammps.sandia.gov/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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: Vsevolod Nikolskiy (HSE)
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------------------------------------------------------------------------- */
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#include <cmath>
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#include <cstdio>
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#include <cstring>
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#include "pair_lj_cut_tip4p_long_gpu.h"
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#include "atom.h"
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#include "atom_vec.h"
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#include "comm.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "integrate.h"
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#include "memory.h"
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#include "error.h"
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#include "neigh_request.h"
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#include "universe.h"
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#include "update.h"
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#include "domain.h"
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#include "kspace.h"
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#include "angle.h"
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#include "bond.h"
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#include "gpu_extra.h"
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#include "suffix.h"
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#define EWALD_F 1.12837917
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#define EWALD_P 0.3275911
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#define A1 0.254829592
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#define A2 -0.284496736
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#define A3 1.421413741
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#define A4 -1.453152027
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#define A5 1.061405429
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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 ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
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double **host_lj2, double **host_lj3, double **host_lj4,
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double **offset, double *special_lj, const int nlocal,
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const int tH, const int tO, const double alpha, const double qdist,
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const int nall, const int max_nbors, const int maxspecial,
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const double cell_size, int &gpu_mode, FILE *screen,
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double **host_cut_ljsq, const double host_cut_coulsq,
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const double host_cut_coulsqplus, double *host_special_coul,
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const double qqrd2e, const double g_ewald,
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int map_size, int max_same);
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void ljtip4p_long_gpu_clear();
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int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi,
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tagint *tag, int *map_array, int map_size,
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int *sametag, int max_same,
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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,
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const double cpu_time, bool &success, double *host_q,
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double *boxlo, double *prd);
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void ljtip4p_long_gpu_compute(const int ago, const int inum, 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,
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bool &success, double *host_q, const int nlocal,
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double *boxlo, double *prd);
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double ljtip4p_long_gpu_bytes();
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void ljtip4p_long_copy_molecule_data(int, tagint *, int *,
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int, int *, int, int);
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/* ---------------------------------------------------------------------- */
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PairLJCutTIP4PLongGPU::PairLJCutTIP4PLongGPU(LAMMPS *lmp)
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: PairLJCutTIP4PLong(lmp), gpu_mode(GPU_FORCE)
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{
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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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PairLJCutTIP4PLongGPU::~PairLJCutTIP4PLongGPU()
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{
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ljtip4p_long_gpu_clear();
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}
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/* ---------------------------------------------------------------------- */
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void PairLJCutTIP4PLongGPU::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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bool success = true;
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int *ilist, *numneigh, **firstneigh;
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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 = ljtip4p_long_gpu_compute_n(neighbor->ago, inum, nall,
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atom->x, atom->type, sublo,
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subhi,
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atom->tag, atom->get_map_array(), atom->get_map_size(),
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atom->sametag, atom->get_max_same(),
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atom->nspecial,
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atom->special, eflag, vflag, eflag_atom,
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vflag_atom, host_start, &ilist, &numneigh,
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cpu_time, success, atom->q, domain->boxlo,
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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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ljtip4p_long_copy_molecule_data(nall, atom->tag,
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atom->get_map_array(), atom->get_map_size(),
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atom->sametag, atom->get_max_same(), neighbor->ago);
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ljtip4p_long_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
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ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
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vflag_atom, host_start, cpu_time, success, atom->q,
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atom->nlocal, domain->boxlo, domain->prd);
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}
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if (!success)
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error->one(FLERR,"Insufficient memory on accelerator");
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// if (host_start<inum) {
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// cpu_time = MPI_Wtime();
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// cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
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// cpu_time = MPI_Wtime() - cpu_time;
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// }
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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 PairLJCutTIP4PLongGPU::init_style()
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{
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cut_respa = nullptr;
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if (atom->tag_enable == 0)
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error->all(FLERR,"Pair style lj/cut/tip4p/long/gpu requires atom IDs");
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if (!atom->q_flag)
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error->all(FLERR,
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"Pair style lj/cut/tip4p/long/gpu requires atom attribute q");
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if (force->bond == nullptr)
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error->all(FLERR,"Must use a bond style with TIP4P potential");
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if (force->angle == nullptr)
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error->all(FLERR,"Must use an angle style with TIP4P potential");
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if (atom->map_style == Atom::MAP_HASH)
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error->all(FLERR,"GPU-accelerated lj/cut/tip4p/long currently"
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" requires 'array' style atom map (atom_modify map array)");
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//PairLJCutCoulLong::init_style();
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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 cut;
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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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cut = init_one(i,j);
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cut *= cut;
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if (cut > maxcut)
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maxcut = cut;
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cutsq[i][j] = cutsq[j][i] = cut;
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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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// insure use of KSpace long-range solver, set g_ewald
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if (force->kspace == nullptr)
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error->all(FLERR,"Pair style requires a KSpace style");
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g_ewald = force->kspace->g_ewald;
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// setup force tables
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if (ncoultablebits) init_tables(cut_coul,cut_respa);
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int maxspecial=0;
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if (atom->molecular != Atom::ATOMIC)
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maxspecial=atom->maxspecial;
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// set alpha parameter
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double theta = force->angle->equilibrium_angle(typeA);
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double blen = force->bond->equilibrium_distance(typeB);
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alpha = qdist / (cos(0.5*theta) * blen);
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cut_coulsq = cut_coul * cut_coul;
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double cut_coulsqplus = (cut_coul+qdist+blen) * (cut_coul+qdist+blen);
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if (maxcut < cut_coulsqplus) {
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cell_size = (cut_coul+qdist+blen) + neighbor->skin;
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}
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if (comm->cutghostuser < cell_size) {
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comm->cutghostuser = cell_size;
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if (comm->me == 0)
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error->warning(FLERR,"Increasing communication cutoff for TIP4P GPU style");
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}
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int mnf = 5e-2 * neighbor->oneatom;
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int success = ljtip4p_long_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
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offset, force->special_lj, atom->nlocal,
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typeH, typeO, alpha, qdist,
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atom->nlocal+atom->nghost, mnf, maxspecial,
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cell_size, gpu_mode, screen, cut_ljsq,
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cut_coulsq, cut_coulsqplus,
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force->special_coul, force->qqrd2e,
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g_ewald, atom->get_map_size(),
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atom->get_max_same());
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GPU_EXTRA::check_flag(success,error,world);
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if (gpu_mode == GPU_FORCE) {
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int irequest = neighbor->request(this,instance_me);
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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neighbor->requests[irequest]->cut = 1;
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neighbor->requests[irequest]->cutoff = cut_coul+qdist+blen + neighbor->skin;
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}
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}
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/* ---------------------------------------------------------------------- */
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double PairLJCutTIP4PLongGPU::memory_usage()
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{
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double bytes = PairLJCutTIP4PLong::memory_usage();
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return bytes + ljtip4p_long_gpu_bytes();
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}
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/* ---------------------------------------------------------------------- */
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