Homec4science
Diffusion lammps (lammm-master) Browse

lammps/src/finish.cpp
fe17fe1eb6adlammm-master

Last Change
Raw File

finish.cpp
View Options

/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "string.h"
#include "stdio.h"
#include "finish.h"
#include "timer.h"
#include "universe.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "kspace.h"
#include "update.h"
#include "min.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "output.h"
#include "memory.h"
using namespace LAMMPS_NS;
static void print_timings(const char *label, Timer *t, enum Timer::ttype tt,
MPI_Comm world, const int nprocs, const int me,
double time_loop, FILE *screen, FILE *logfile)
{
double tmp, time_max, time_min, time_wall;
double time = t->get_wall(tt);
#if defined(_OPENMP)
double time_cpu = t->get_cpu(tt);
if (time/time_loop < 0.001) // insufficient timer resolution!
time_cpu = 1.0;
else
time_cpu = time_cpu / time;
#endif
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(&time,&time_min,1,MPI_DOUBLE,MPI_MIN,world);
MPI_Allreduce(&time,&time_max,1,MPI_DOUBLE,MPI_MAX,world);
time = tmp/nprocs;
#if defined(_OPENMP)
MPI_Allreduce(&time_cpu,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time_cpu = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen,"%-8s|%- 12.4g|%- 12.4g|%- 12.4g|%6.2f | %4.1fx\n",
label,time_min,time,time_max,time/time_loop*100.0,time_cpu);
if (logfile)
fprintf(logfile,"%-8s|%- 12.4g|%- 12.4g|%- 12.4g|%6.2f | %4.1fx\n",
label,time_min,time,time_max,time/time_loop*100.0,time_cpu);
}
#else
if (me == 0) {
if (screen)
fprintf(screen,"%5s time (%%) = %g (%g)\n",
label,time,time/time_loop*100.0);
if (logfile)
fprintf(logfile,"%5s time (%%) = %g (%g)\n",
label,time,time/time_loop*100.0);
}
#endif
}
/* ---------------------------------------------------------------------- */
Finish::Finish(LAMMPS *lmp) : Pointers(lmp) {}
/* ---------------------------------------------------------------------- */
void Finish::end(int flag)
{
int i,m,nneigh,nneighfull;
int histo[10];
int loopflag,minflag,prdflag,tadflag,timeflag,fftflag,histoflag,neighflag;
double time,tmp,ave,max,min;
double time_loop,time_other;
int me,nprocs;
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
// choose flavors of statistical output
// flag determines caller
// flag = 0 = just loop summary
// flag = 1 = dynamics or minimization
// flag = 2 = PRD
// flag = 3 = TAD
// turn off neighflag for Kspace partition of verlet/split integrator
loopflag = 1;
minflag = prdflag = tadflag = timeflag = fftflag = histoflag = neighflag = 0;
if (flag == 1) {
if (update->whichflag == 2) minflag = 1;
timeflag = histoflag = 1;
neighflag = 1;
if (update->whichflag == 1 &&
strcmp(update->integrate_style,"verlet/split") == 0 &&
universe->iworld == 1) neighflag = 0;
if (force->kspace && force->kspace_match("pppm",0)) fftflag = 1;
}
if (flag == 2) prdflag = histoflag = neighflag = 1;
if (flag == 3) tadflag = histoflag = neighflag = 1;
// loop stats
if (loopflag) {
time_other = timer->get_wall(Timer::LOOP) -
(timer->get_wall(Timer::PAIR) + timer->get_wall(Timer::BOND) +
timer->get_wall(Timer::KSPACE) + timer->get_wall(Timer::NEIGHBOR) +
timer->get_wall(Timer::COMM) + timer->get_wall(Timer::OUTPUT) +
timer->get_wall(Timer::MODIFY));
time_loop = timer->get_wall(Timer::LOOP);
MPI_Allreduce(&time_loop,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time_loop = tmp/nprocs;
// overall loop time
#if defined(_OPENMP)
if (me == 0) {
int ntasks = nprocs * comm->nthreads;
if (screen) fprintf(screen,
"Loop time of %g on %d procs (%d MPI x %d OpenMP) "
"for %d steps with " BIGINT_FORMAT " atoms\n",
time_loop,ntasks,nprocs,comm->nthreads,
update->nsteps,atom->natoms);
if (logfile) fprintf(logfile,
"Loop time of %g on %d procs (%d MPI x %d OpenMP) "
"for %d steps with " BIGINT_FORMAT " atoms\n",
time_loop,ntasks,nprocs,comm->nthreads,
update->nsteps,atom->natoms);
if ( timeflag && !minflag && !prdflag && !tadflag &&
(update->nsteps > 0) &&
((strcmp(update->unit_style,"metal") == 0) ||
(strcmp(update->unit_style,"real") == 0)) ) {
float t_step, ns_day, hrs_ns, tps, one_fs = 1.0;
// conversion factor to femtoseconds
if (strcmp(update->unit_style,"metal") == 0) one_fs = 0.001;
t_step = (float)time_loop / ((float) update->nsteps);
tps = 1.0/t_step;
hrs_ns = t_step / update->dt * 1000000.0 * one_fs / 60.0 / 60.0;
ns_day = 24.0 * 60.0 * 60.0 / t_step * update->dt / one_fs / 1000000.0;
if (screen)
fprintf(screen, "Performance: %.3f ns/day %.3f hours/ns %.3f timesteps/s\n",
ns_day, hrs_ns, tps);
if (logfile)
fprintf(logfile, "Performance: %.3f ns/day %.3f hours/ns %.3f timesteps/s\n",
ns_day, hrs_ns, tps);
}
}
#else
if (me == 0) {
if (screen) fprintf(screen,
"Loop time of %g on %d procs for %d steps with "
BIGINT_FORMAT " atoms\n",
time_loop,nprocs,update->nsteps,atom->natoms);
if (logfile) fprintf(logfile,
"Loop time of %g on %d procs for %d steps with "
BIGINT_FORMAT " atoms\n",
time_loop,nprocs,update->nsteps,atom->natoms);
}
#endif
if (time_loop == 0.0) time_loop = 1.0;
}
// minimization stats
if (minflag) {
if (me == 0) {
if (screen) fprintf(screen,"\n");
if (logfile) fprintf(logfile,"\n");
}
if (me == 0) {
if (screen) {
fprintf(screen,"Minimization stats:\n");
fprintf(screen," Stopping criterion = %s\n",
update->minimize->stopstr);
fprintf(screen," Energy initial, next-to-last, final = \n"
" %18.12g %18.12g %18.12g\n",
update->minimize->einitial,update->minimize->eprevious,
update->minimize->efinal);
fprintf(screen," Force two-norm initial, final = %g %g\n",
update->minimize->fnorm2_init,update->minimize->fnorm2_final);
fprintf(screen," Force max component initial, final = %g %g\n",
update->minimize->fnorminf_init,
update->minimize->fnorminf_final);
fprintf(screen," Final line search alpha, max atom move = %g %g\n",
update->minimize->alpha_final,
update->minimize->alpha_final*
update->minimize->fnorminf_final);
fprintf(screen," Iterations, force evaluations = %d %d\n",
update->minimize->niter,update->minimize->neval);
}
if (logfile) {
fprintf(logfile,"Minimization stats:\n");
fprintf(logfile," Stopping criterion = %s\n",
update->minimize->stopstr);
fprintf(logfile," Energy initial, next-to-last, final = \n"
" %18.12g %18.12g %18.12g\n",
update->minimize->einitial,update->minimize->eprevious,
update->minimize->efinal);
fprintf(logfile," Force two-norm initial, final = %g %g\n",
update->minimize->fnorm2_init,update->minimize->fnorm2_final);
fprintf(logfile," Force max component initial, final = %g %g\n",
update->minimize->fnorminf_init,
update->minimize->fnorminf_final);
fprintf(logfile," Final line search alpha, max atom move = %g %g\n",
update->minimize->alpha_final,
update->minimize->alpha_final*
update->minimize->fnorminf_final);
fprintf(logfile," Iterations, force evaluations = %d %d\n",
update->minimize->niter,update->minimize->neval);
}
}
}
// PRD stats using PAIR,BOND,KSPACE for dephase,dynamics,quench
if (prdflag) {
if (me == 0) {
if (screen) fprintf(screen,"\n");
if (logfile) fprintf(logfile,"\n");
}
if (screen) fprintf(screen,"PRD stats:\n");
if (logfile) fprintf(logfile,"PRD stats:\n");
time = timer->get_wall(Timer::PAIR);
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Dephase time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Dephase time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->get_wall(Timer::BOND);
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Dynamics time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->get_wall(Timer::KSPACE);
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Quench time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Quench time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = time_other;
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Other time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Other time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
}
// TAD stats using PAIR,BOND,KSPACE for neb,dynamics,quench
if (tadflag) {
if (me == 0) {
if (screen) fprintf(screen,"\n");
if (logfile) fprintf(logfile,"\n");
}
if (screen) fprintf(screen,"TAD stats:\n");
if (logfile) fprintf(logfile,"TAD stats:\n");
time = timer->get_wall(Timer::PAIR);
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," NEB time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," NEB time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->get_wall(Timer::BOND);
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Dynamics time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Dynamics time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->get_wall(Timer::KSPACE);
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Quench time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Quench time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->get_wall(Timer::COMM);
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Comm time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Comm time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = timer->get_wall(Timer::OUTPUT);
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Output time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Output time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
time = time_other;
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
if (screen)
fprintf(screen," Other time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile," Other time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
}
}
// timing breakdowns
if (timeflag) {
if (me == 0) {
if (screen) fputs("\n",screen);
if (logfile) fputs("\n",logfile);
#if defined(_OPENMP)
if (screen)
fputs("Section | min time | avg time | max time "
"|%total | #Thr\n------------------------------"
"--------------------------------\n",screen);
if (logfile)
fputs("Section | min time | avg time | max time "
"|%total | #Thr\n------------------------------"
"--------------------------------\n",logfile);
#endif
}
print_timings("Pair",timer,Timer::PAIR,
world,nprocs,me,time_loop,screen,logfile);
if (atom->molecular)
print_timings("Bond",timer,Timer::BOND,
world,nprocs,me,time_loop,screen,logfile);
if (force->kspace)
print_timings("Kspace",timer,Timer::KSPACE,
world,nprocs,me,time_loop,screen,logfile);
print_timings("Neigh",timer,Timer::NEIGHBOR,
world,nprocs,me,time_loop,screen,logfile);
print_timings("Comm",timer,Timer::COMM,
world,nprocs,me,time_loop,screen,logfile);
print_timings("Output",timer,Timer::OUTPUT,
world,nprocs,me,time_loop,screen,logfile);
print_timings("Modify",timer,Timer::MODIFY,
world,nprocs,me,time_loop,screen,logfile);
time = time_other;
MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time = tmp/nprocs;
if (me == 0) {
#if defined(_OPENMP)
if (screen)
fprintf(screen,"Other | |%- 12.4g| |"
"%6.2f |\n",time,time/time_loop*100.0);
if (logfile)
fprintf(logfile,"Other | |%- 12.4g| |"
"%6.2f |\n",time,time/time_loop*100.0);
#else
if (screen)
fprintf(screen,"Other time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
if (logfile)
fprintf(logfile,"Other time (%%) = %g (%g)\n",
time,time/time_loop*100.0);
#endif
}
}
// FFT timing statistics
// time3d,time1d = total time during run for 3d and 1d FFTs
// time_kspace may be 0.0 if another partition is doing Kspace
if (fftflag) {
if (me == 0) {
if (screen) fprintf(screen,"\n");
if (logfile) fprintf(logfile,"\n");
}
int nsteps = update->nsteps;
int nsample = 5;
double time3d,time1d;
force->kspace->timing(nsample,time3d,time1d);
time3d = nsteps * time3d / nsample;
MPI_Allreduce(&time3d,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time3d = tmp/nprocs;
time1d = nsteps * time1d / nsample;
MPI_Allreduce(&time1d,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time1d = tmp/nprocs;
double time_kspace = timer->get_wall(Timer::KSPACE);
MPI_Allreduce(&time_kspace,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time_kspace = tmp/nprocs;
double ntotal = 1.0 * force->kspace->nx_pppm *
force->kspace->ny_pppm * force->kspace->nz_pppm;
double nflops = 5.0 * ntotal * log(ntotal);
double fraction,flop3,flop1;
if (nsteps) {
if (time_kspace) fraction = time3d/time_kspace*100.0;
else fraction = 0.0;
flop3 = nflops/1.0e9/(time3d/4.0/nsteps);
flop1 = nflops/1.0e9/(time1d/4.0/nsteps);
} else fraction = flop3 = flop1 = 0.0;
if (me == 0) {
if (screen) {
fprintf(screen,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);
fprintf(screen,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);
}
if (logfile) {
fprintf(logfile,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);
fprintf(logfile,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);
}
}
}
if (histoflag) {
if (me == 0) {
if (screen) fprintf(screen,"\n");
if (logfile) fprintf(logfile,"\n");
}
tmp = atom->nlocal;
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
if (screen) {
fprintf(screen,"Nlocal: %g ave %g max %g min\n",ave,max,min);
fprintf(screen,"Histogram:");
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
fprintf(screen,"\n");
}
if (logfile) {
fprintf(logfile,"Nlocal: %g ave %g max %g min\n",ave,max,min);
fprintf(logfile,"Histogram:");
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
fprintf(logfile,"\n");
}
}
tmp = atom->nghost;
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
if (screen) {
fprintf(screen,"Nghost: %g ave %g max %g min\n",ave,max,min);
fprintf(screen,"Histogram:");
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
fprintf(screen,"\n");
}
if (logfile) {
fprintf(logfile,"Nghost: %g ave %g max %g min\n",ave,max,min);
fprintf(logfile,"Histogram:");
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
fprintf(logfile,"\n");
}
}
// find a non-skip neighbor list containing half the pairwise interactions
// count neighbors in that list for stats purposes
for (m = 0; m < neighbor->old_nrequest; m++)
if ((neighbor->old_requests[m]->half ||
neighbor->old_requests[m]->gran ||
neighbor->old_requests[m]->respaouter ||
neighbor->old_requests[m]->half_from_full) &&
neighbor->old_requests[m]->skip == 0 &&
neighbor->lists[m]->numneigh) break;
nneigh = 0;
if (m < neighbor->old_nrequest) {
int inum = neighbor->lists[m]->inum;
int *ilist = neighbor->lists[m]->ilist;
int *numneigh = neighbor->lists[m]->numneigh;
for (i = 0; i < inum; i++)
nneigh += numneigh[ilist[i]];
}
tmp = nneigh;
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
if (screen) {
fprintf(screen,"Neighs: %g ave %g max %g min\n",ave,max,min);
fprintf(screen,"Histogram:");
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
fprintf(screen,"\n");
}
if (logfile) {
fprintf(logfile,"Neighs: %g ave %g max %g min\n",ave,max,min);
fprintf(logfile,"Histogram:");
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
fprintf(logfile,"\n");
}
}
// find a non-skip neighbor list containing full pairwise interactions
// count neighbors in that list for stats purposes
for (m = 0; m < neighbor->old_nrequest; m++)
if (neighbor->old_requests[m]->full &&
neighbor->old_requests[m]->skip == 0) break;
nneighfull = 0;
if (m < neighbor->old_nrequest) {
if (neighbor->lists[m]->numneigh > 0) {
int inum = neighbor->lists[m]->inum;
int *ilist = neighbor->lists[m]->ilist;
int *numneigh = neighbor->lists[m]->numneigh;
for (i = 0; i < inum; i++)
nneighfull += numneigh[ilist[i]];
}
tmp = nneighfull;
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
if (screen) {
fprintf(screen,"FullNghs: %g ave %g max %g min\n",ave,max,min);
fprintf(screen,"Histogram:");
for (i = 0; i < 10; i++) fprintf(screen," %d",histo[i]);
fprintf(screen,"\n");
}
if (logfile) {
fprintf(logfile,"FullNghs: %g ave %g max %g min\n",ave,max,min);
fprintf(logfile,"Histogram:");
for (i = 0; i < 10; i++) fprintf(logfile," %d",histo[i]);
fprintf(logfile,"\n");
}
}
}
}
if (neighflag) {
if (me == 0) {
if (screen) fprintf(screen,"\n");
if (logfile) fprintf(logfile,"\n");
}
tmp = MAX(nneigh,nneighfull);
double nall;
MPI_Allreduce(&tmp,&nall,1,MPI_DOUBLE,MPI_SUM,world);
int nspec;
double nspec_all;
if (atom->molecular) {
nspec = 0;
for (i = 0; i < atom->nlocal; i++) nspec += atom->nspecial[i][2];
tmp = nspec;
MPI_Allreduce(&tmp,&nspec_all,1,MPI_DOUBLE,MPI_SUM,world);
}
if (me == 0) {
if (screen) {
if (nall < 2.0e9)
fprintf(screen,
"Total # of neighbors = %d\n",static_cast<int> (nall));
else fprintf(screen,"Total # of neighbors = %g\n",nall);
if (atom->natoms > 0)
fprintf(screen,"Ave neighs/atom = %g\n",nall/atom->natoms);
if (atom->molecular && atom->natoms > 0)
fprintf(screen,"Ave special neighs/atom = %g\n",
nspec_all/atom->natoms);
fprintf(screen,"Neighbor list builds = %d\n",neighbor->ncalls);
fprintf(screen,"Dangerous builds = %d\n",neighbor->ndanger);
}
if (logfile) {
if (nall < 2.0e9)
fprintf(logfile,
"Total # of neighbors = %d\n",static_cast<int> (nall));
else fprintf(logfile,"Total # of neighbors = %g\n",nall);
if (atom->natoms > 0)
fprintf(logfile,"Ave neighs/atom = %g\n",nall/atom->natoms);
if (atom->molecular && atom->natoms > 0)
fprintf(logfile,"Ave special neighs/atom = %g\n",
nspec_all/atom->natoms);
fprintf(logfile,"Neighbor list builds = %d\n",neighbor->ncalls);
fprintf(logfile,"Dangerous builds = %d\n",neighbor->ndanger);
}
}
}
if (logfile) fflush(logfile);
}
/* ---------------------------------------------------------------------- */
void Finish::stats(int n, double *data,
double *pave, double *pmax, double *pmin,
int nhisto, int *histo)
{
int i,m;
int *histotmp;
double min = 1.0e20;
double max = -1.0e20;
double ave = 0.0;
for (i = 0; i < n; i++) {
ave += data[i];
if (data[i] < min) min = data[i];
if (data[i] > max) max = data[i];
}
int ntotal;
MPI_Allreduce(&n,&ntotal,1,MPI_INT,MPI_SUM,world);
double tmp;
MPI_Allreduce(&ave,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
ave = tmp/ntotal;
MPI_Allreduce(&min,&tmp,1,MPI_DOUBLE,MPI_MIN,world);
min = tmp;
MPI_Allreduce(&max,&tmp,1,MPI_DOUBLE,MPI_MAX,world);
max = tmp;
for (i = 0; i < nhisto; i++) histo[i] = 0;
double del = max - min;
for (i = 0; i < n; i++) {
if (del == 0.0) m = 0;
else m = static_cast<int> ((data[i]-min)/del * nhisto);
if (m > nhisto-1) m = nhisto-1;
histo[m]++;
}
memory->create(histotmp,nhisto,"finish:histotmp");
MPI_Allreduce(histo,histotmp,nhisto,MPI_INT,MPI_SUM,world);
for (i = 0; i < nhisto; i++) histo[i] = histotmp[i];
memory->destroy(histotmp);
*pave = ave;
*pmax = max;
*pmin = min;
}
c4science · Help