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pair TIP4P bug fix for cutoffs >> box size

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This commit is contained in:
Steve Plimpton
2017-01-06 09:57:27 -07:00
parent 62dea1bb63
commit f6a819580c
45 changed files with 663 additions and 416 deletions
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73
src/finish.cpp
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@ -65,7 +65,8 @@ void Finish::end(int flag)
{
int i,m,nneigh,nneighfull;
int histo[10];
int minflag,prdflag,tadflag,timeflag,fftflag,histoflag,neighflag;
int minflag,prdflag,tadflag,hyperflag;
int timeflag,fftflag,histoflag,neighflag;
double time,tmp,ave,max,min;
double time_loop,time_other,cpu_loop;
@ -86,9 +87,11 @@ void Finish::end(int flag)
// flag = 1 = dynamics or minimization
// flag = 2 = PRD
// flag = 3 = TAD
// flag = 4 = HYPER
// turn off neighflag for Kspace partition of verlet/split integrator
minflag = prdflag = tadflag = timeflag = fftflag = histoflag = neighflag = 0;
minflag = prdflag = tadflag = hyperflag = 0;
timeflag = fftflag = histoflag = neighflag = 0;
time_loop = cpu_loop = time_other = 0.0;
if (flag == 1) {
@ -103,6 +106,7 @@ void Finish::end(int flag)
}
if (flag == 2) prdflag = timeflag = histoflag = neighflag = 1;
if (flag == 3) tadflag = histoflag = neighflag = 1;
if (flag == 4) hyperflag = timeflag = histoflag = neighflag = 1;
// loop stats
@ -161,8 +165,10 @@ void Finish::end(int flag)
if (lmp->kokkos) {
const char fmt2[] =
"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,lmp->kokkos->num_threads);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,lmp->kokkos->num_threads);
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,
lmp->kokkos->num_threads);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,
lmp->kokkos->num_threads);
} else {
#if defined(_OPENMP)
const char fmt2[] =
@ -409,12 +415,61 @@ void Finish::end(int flag)
}
}
// HYPER stats using PAIR,BOND,KSPACE for dynamics,quench
if (hyperflag) {
if (me == 0) {
if (screen) fprintf(screen,"\nHyper stats:\n");
if (logfile) fprintf(logfile,"\nHyper stats:\n");
}
time = timer->get_wall(Timer::DYNAMICS);
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::QUENCH);
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);
}
}
// further timing breakdowns
if (timeflag && timer->has_normal()) {
if (timer->has_full()) {
const char hdr[] = "\nMPI task timing breakdown:\n"
"Section | min time | avg time | max time |%varavg| %CPU | %total\n"
"-----------------------------------------------------------------------\n";
"Section | min time | avg time | max time "
"|%varavg| %CPU | %total\n"
"-----------------------------------------------"
"------------------------\n";
if (me == 0) {
if (screen) fputs(hdr,screen);
if (logfile) fputs(hdr,logfile);
@ -516,8 +571,10 @@ void Finish::end(int flag)
if (lmp->kokkos && lmp->kokkos->ngpu > 0)
if (const char* env_clb = getenv("CUDA_LAUNCH_BLOCKING"))
if (!(strcmp(env_clb,"1") == 0)) {
error->warning(FLERR,"Timing breakdown may not be accurate since GPU/CPU overlap is enabled. "
"Using 'export CUDA_LAUNCH_BLOCKING=1' will give an accurate timing breakdown but will reduce performance");
error->warning(FLERR,"Timing breakdown may not be accurate "
"since GPU/CPU overlap is enabled\n"
"Using 'export CUDA_LAUNCH_BLOCKING=1' will give an "
"accurate timing breakdown but will reduce performance");
}
// FFT timing statistics