git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8864 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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src/USER-OMP/fix_omp.cpp
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330
src/USER-OMP/fix_omp.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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OpenMP based threading support for LAMMPS
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_request.h"
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#include "update.h"
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#include "integrate.h"
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#include "min.h"
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#include "fix_omp.h"
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#include "thr_data.h"
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#include "thr_omp.h"
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#include "pair_hybrid.h"
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#include "bond_hybrid.h"
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#include "angle_hybrid.h"
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#include "dihedral_hybrid.h"
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#include "improper_hybrid.h"
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#include "kspace.h"
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#include <string.h>
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#include <stdlib.h>
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#include <stdio.h>
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#include "suffix.h"
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#if defined(LMP_USER_CUDA)
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#include "cuda_modify_flags.h"
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#endif
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using namespace LAMMPS_NS;
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using namespace FixConst;
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#if defined(LMP_USER_CUDA)
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using namespace FixConstCuda;
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#endif
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static int get_tid()
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{
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int tid = 0;
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#if defined(_OPENMP)
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tid = omp_get_thread_num();
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#endif
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return tid;
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}
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/* ---------------------------------------------------------------------- */
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FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
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thr(NULL), last_omp_style(NULL), last_pair_hybrid(NULL),
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_nthr(-1), _neighbor(true), _newton(false)
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{
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if ((narg < 4) || (narg > 6)) error->all(FLERR,"Illegal fix OMP command");
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if (strcmp(arg[1],"all") != 0) error->all(FLERR,"Illegal fix OMP command");
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int nthreads = 1;
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if (narg > 3) {
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#if defined(_OPENMP)
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if (strcmp(arg[3],"*") == 0)
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#pragma omp parallel default(none) shared(nthreads)
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nthreads = omp_get_num_threads();
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else
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nthreads = atoi(arg[3]);
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#endif
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}
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if (nthreads < 1)
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error->all(FLERR,"Illegal number of threads requested.");
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if (nthreads != comm->nthreads) {
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#if defined(_OPENMP)
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omp_set_num_threads(nthreads);
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#endif
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comm->nthreads = nthreads;
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if (comm->me == 0) {
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if (screen)
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fprintf(screen," reset %d OpenMP thread(s) per MPI task\n", nthreads);
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if (logfile)
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fprintf(logfile," reset %d OpenMP thread(s) per MPI task\n", nthreads);
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}
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}
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if (narg > 4) {
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if (strcmp(arg[4],"force/neigh") == 0)
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_neighbor = true;
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else if (strcmp(arg[4],"force") == 0)
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_neighbor = false;
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else
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error->all(FLERR,"Illegal fix omp mode requested.");
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if (comm->me == 0) {
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const char * const mode = _neighbor ? "OpenMP capable" : "serial";
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if (screen)
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fprintf(screen," using %s neighbor list subroutines\n", mode);
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if (logfile)
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fprintf(logfile," using %s neighbor list subroutines\n", mode);
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}
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}
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#if 0 /* to be enabled when we can switch between half and full neighbor lists */
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if (narg > 5) {
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if (strcmp(arg[5],"neigh/half") == 0)
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_newton = true;
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else if (strcmp(arg[5],"neigh/full") == 0)
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_newton = false;
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else
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error->all(FLERR,"Illegal fix OMP command");
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if (comm->me == 0) {
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const char * const mode = _newton ? "half" : "full";
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if (screen)
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fprintf(screen," using /omp styles with %s neighbor list builds\n", mode);
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if (logfile)
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fprintf(logfile," using /omp styles with %s neighbor list builds\n", mode);
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}
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}
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#endif
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// allocate list for per thread accumulator manager class instances
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// and then have each thread create an instance of this class to
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// encourage the OS to use storage that is "close" to each thread's CPU.
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thr = new ThrData *[nthreads];
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_nthr = nthreads;
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#if defined(_OPENMP)
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#pragma omp parallel default(none)
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#endif
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{
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const int tid = get_tid();
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thr[tid] = new ThrData(tid);
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}
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}
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/* ---------------------------------------------------------------------- */
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FixOMP::~FixOMP()
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{
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#if defined(_OPENMP)
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#pragma omp parallel default(none)
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#endif
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{
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const int tid = get_tid();
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delete thr[tid];
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}
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delete[] thr;
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}
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/* ---------------------------------------------------------------------- */
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int FixOMP::setmask()
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{
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// compatibility with USER-CUDA
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// our fix doesn't need any data transfer.
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#if defined(LMP_USER_CUDA)
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if (lmp->cuda) {
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int mask = 0;
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mask |= PRE_FORCE_CUDA;
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mask |= PRE_FORCE_RESPA;
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mask |= MIN_PRE_FORCE;
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return mask;
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}
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#endif
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int mask = 0;
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mask |= PRE_FORCE;
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mask |= PRE_FORCE_RESPA;
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mask |= MIN_PRE_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixOMP::init()
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{
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if (strstr(update->integrate_style,"respa") != NULL)
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error->all(FLERR,"Cannot use r-RESPA with /omp styles");
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int check_hybrid;
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last_pair_hybrid = NULL;
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last_omp_style = NULL;
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const char *last_omp_name = NULL;
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const char *last_hybrid_name = NULL;
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const char *last_force_name = NULL;
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// determine which is the last force style with OpenMP
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// support as this is the one that has to reduce the forces
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#define CheckStyleForOMP(name) \
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check_hybrid = 0; \
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if (force->name) { \
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if ( (strcmp(force->name ## _style,"hybrid") == 0) || \
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(strcmp(force->name ## _style,"hybrid/overlay") == 0) ) \
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check_hybrid=1; \
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if (force->name->suffix_flag & Suffix::OMP) { \
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last_force_name = (const char *) #name; \
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last_omp_name = force->name ## _style; \
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last_omp_style = (void *) force->name; \
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} \
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}
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#define CheckHybridForOMP(name,Class) \
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if (check_hybrid) { \
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Class ## Hybrid *style = (Class ## Hybrid *) force->name; \
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for (int i=0; i < style->nstyles; i++) { \
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if (style->styles[i]->suffix_flag & Suffix::OMP) { \
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last_force_name = (const char *) #name; \
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last_omp_name = style->keywords[i]; \
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last_omp_style = style->styles[i]; \
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} \
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} \
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}
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CheckStyleForOMP(pair);
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CheckHybridForOMP(pair,Pair);
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if (check_hybrid) {
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last_pair_hybrid = last_omp_style;
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last_hybrid_name = last_omp_name;
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}
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CheckStyleForOMP(bond);
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CheckHybridForOMP(bond,Bond);
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CheckStyleForOMP(angle);
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CheckHybridForOMP(angle,Angle);
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CheckStyleForOMP(dihedral);
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CheckHybridForOMP(dihedral,Dihedral);
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CheckStyleForOMP(improper);
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CheckHybridForOMP(improper,Improper);
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CheckStyleForOMP(kspace);
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#undef CheckStyleForOMP
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#undef CheckHybridForOMP
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set_neighbor_omp();
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// diagnostic output
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if (comm->me == 0) {
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if (last_omp_style) {
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if (last_pair_hybrid) {
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if (screen)
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fprintf(screen,"Hybrid pair style last /omp style %s\n", last_hybrid_name);
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if (logfile)
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fprintf(logfile,"Hybrid pair style last /omp style %s\n", last_hybrid_name);
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}
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if (screen)
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fprintf(screen,"Last active /omp style is %s_style %s\n",
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last_force_name, last_omp_name);
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if (logfile)
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fprintf(logfile,"Last active /omp style is %s_style %s\n",
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last_force_name, last_omp_name);
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} else {
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if (screen)
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fprintf(screen,"No /omp style for force computation currently active\n");
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if (logfile)
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fprintf(screen,"No /omp style for force computation currently active\n");
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixOMP::set_neighbor_omp()
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{
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// select or deselect multi-threaded neighbor
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// list build depending on setting in package omp.
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// NOTE: since we are at the top of the list of
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// fixes, we cannot adjust neighbor lists from
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// other fixes. those have to be re-implemented
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// as /omp fix styles. :-(
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const int neigh_omp = _neighbor ? 1 : 0;
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const int nrequest = neighbor->nrequest;
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for (int i = 0; i < nrequest; ++i)
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neighbor->requests[i]->omp = neigh_omp;
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}
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/* ---------------------------------------------------------------------- */
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// adjust size and clear out per thread accumulator arrays
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void FixOMP::pre_force(int)
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{
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const int nall = atom->nlocal + atom->nghost;
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double **f = atom->f;
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double **torque = atom->torque;
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double *erforce = atom->erforce;
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double *de = atom->de;
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double *drho = atom->drho;
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#if defined(_OPENMP)
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#pragma omp parallel default(none) shared(f,torque,erforce,de,drho)
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#endif
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{
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const int tid = get_tid();
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thr[tid]->check_tid(tid);
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thr[tid]->init_force(nall,f,torque,erforce,de,drho);
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}
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}
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/* ---------------------------------------------------------------------- */
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double FixOMP::memory_usage()
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{
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double bytes = comm->nthreads * (sizeof(ThrData *) + sizeof(ThrData));
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bytes += comm->nthreads * thr[0]->memory_usage();
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return bytes;
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}
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