git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6768 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
282
src/GPU/pair_coul_long_gpu.cpp
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282
src/GPU/pair_coul_long_gpu.cpp
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://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: Mike Brown (SNL)
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------------------------------------------------------------------------- */
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#include "lmptype.h"
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#include "math.h"
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#include "stdio.h"
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#include "stdlib.h"
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#include "pair_coul_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 "string.h"
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#include "kspace.h"
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#include "gpu_extra.h"
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#define MIN(a,b) ((a) < (b) ? (a) : (b))
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#define MAX(a,b) ((a) > (b) ? (a) : (b))
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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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// External functions from cuda library for atom decomposition
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int cl_gpu_init(const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size, int &gpu_mode,
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FILE *screen, double host_cut_coulsq, double *host_special_coul,
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const double qqrd2e, const double g_ewald);
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void cl_gpu_clear();
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int ** cl_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, int *tag,
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int **nspecial, int **special, const bool eflag,
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const bool vflag, const bool eatom, const bool vatom,
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int &host_start, 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 cl_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, bool &success, double *host_q,
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const int nlocal, double *boxlo, double *prd);
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double cl_gpu_bytes();
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairCoulLongGPU::PairCoulLongGPU(LAMMPS *lmp) :
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PairCoulLong(lmp), gpu_mode(GPU_PAIR)
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{
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respa_enable = 0;
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cpu_time = 0.0;
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}
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/* ----------------------------------------------------------------------
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free all arrays
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------------------------------------------------------------------------- */
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PairCoulLongGPU::~PairCoulLongGPU()
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{
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cl_gpu_clear();
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}
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/* ---------------------------------------------------------------------- */
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void PairCoulLongGPU::compute(int eflag, int vflag)
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{
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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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_NEIGH) {
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inum = atom->nlocal;
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firstneigh = cl_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
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atom->type, domain->sublo, domain->subhi,
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atom->tag, atom->nspecial, atom->special,
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eflag, vflag, eflag_atom, vflag_atom,
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host_start, &ilist, &numneigh, cpu_time,
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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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cl_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("Out of memory on GPGPU");
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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 PairCoulLongGPU::init_style()
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{
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cut_respa = NULL;
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if (!atom->q_flag)
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error->all("Pair style coul/long/gpu requires atom attribute q");
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if (force->newton_pair)
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error->all("Cannot use newton pair with coul/long/gpu pair style");
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// Repeat cutsq calculation because done after call to init_style
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double cell_size = sqrt(cut_coul) + neighbor->skin;
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cut_coulsq = cut_coul * cut_coul;
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// insure use of KSpace long-range solver, set g_ewald
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if (force->kspace == NULL)
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error->all("Pair style is incompatible with 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();
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int maxspecial=0;
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if (atom->molecular)
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maxspecial=atom->maxspecial;
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int success = cl_gpu_init(atom->nlocal, atom->nlocal+atom->nghost, 300,
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maxspecial, cell_size, gpu_mode, screen, cut_coulsq,
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force->special_coul, force->qqrd2e, g_ewald);
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GPU_EXTRA::check_flag(success,error,world);
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if (gpu_mode != GPU_NEIGH) {
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int irequest = neighbor->request(this);
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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}
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}
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/* ---------------------------------------------------------------------- */
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double PairCoulLongGPU::memory_usage()
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{
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double bytes = Pair::memory_usage();
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return bytes + cl_gpu_bytes();
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}
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/* ---------------------------------------------------------------------- */
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void PairCoulLongGPU::cpu_compute(int start, int inum, int eflag,
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int vflag, int *ilist, int *numneigh,
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int **firstneigh)
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{
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int i,j,ii,jj,jnum,itype,jtype,itable;
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
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double fraction,table;
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double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
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double grij,expm2,prefactor,t,erfc;
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int *jlist;
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double rsq;
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evdwl = ecoul = 0.0;
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double **x = atom->x;
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double **f = atom->f;
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double *q = atom->q;
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int *type = atom->type;
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double *special_coul = force->special_coul;
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double qqrd2e = force->qqrd2e;
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// loop over neighbors of my atoms
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for (ii = start; ii < inum; ii++) {
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i = ilist[ii];
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qtmp = q[i];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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itype = type[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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factor_coul = special_coul[sbmask(j)];
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j &= NEIGHMASK;
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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jtype = type[j];
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r2inv = 1.0/rsq;
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if (rsq < cut_coulsq) {
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if (!ncoultablebits || rsq <= tabinnersq) {
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r = sqrt(rsq);
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grij = g_ewald * r;
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expm2 = exp(-grij*grij);
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t = 1.0 / (1.0 + EWALD_P*grij);
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erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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prefactor = qqrd2e * qtmp*q[j]/r;
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forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
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if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
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} else {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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itable = rsq_lookup.i & ncoulmask;
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itable >>= ncoulshiftbits;
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fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
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table = ftable[itable] + fraction*dftable[itable];
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forcecoul = qtmp*q[j] * table;
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if (factor_coul < 1.0) {
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table = ctable[itable] + fraction*dctable[itable];
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prefactor = qtmp*q[j] * table;
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forcecoul -= (1.0-factor_coul)*prefactor;
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}
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}
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fpair = forcecoul * r2inv;
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f[i][0] += delx*fpair;
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f[i][1] += dely*fpair;
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f[i][2] += delz*fpair;
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if (eflag) {
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if (rsq < cut_coulsq) {
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if (!ncoultablebits || rsq <= tabinnersq)
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ecoul = prefactor*erfc;
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else {
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table = etable[itable] + fraction*detable[itable];
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ecoul = qtmp*q[j] * table;
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}
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if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
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} else ecoul = 0.0;
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}
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if (evflag) ev_tally_full(i,0.0,ecoul,fpair,delx,dely,delz);
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}
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}
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}
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}
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47
src/GPU/pair_coul_long_gpu.h
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47
src/GPU/pair_coul_long_gpu.h
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@ -0,0 +1,47 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://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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#ifdef PAIR_CLASS
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PairStyle(coul/long/gpu,PairCoulLongGPU)
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#else
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#ifndef LMP_PAIR_COUL_LONG_GPU_H
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#define LMP_PAIR_COUL_LONG_GPU_H
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#include "pair_coul_long.h"
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namespace LAMMPS_NS {
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class PairCoulLongGPU : public PairCoulLong {
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public:
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PairCoulLongGPU(LAMMPS *lmp);
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~PairCoulLongGPU();
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void cpu_compute(int, int, int, int, int *, int *, int **);
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void compute(int, int);
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void init_style();
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double memory_usage();
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enum { GPU_PAIR, GPU_NEIGH };
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private:
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int gpu_mode;
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double cpu_time;
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int *gpulist;
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};
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}
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#endif
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#endif
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