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fix gcmc updates from Aidan, trimming of output for replica commands

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This commit is contained in:
Steve Plimpton
2017-04-11 08:35:09 -06:00
parent 76fd936972
commit 49dd9449b8
21 changed files with 363 additions and 234 deletions
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40
src/finish.cpp
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@ -130,7 +130,7 @@ void Finish::end(int flag)
atom->natoms);
if (logfile) fprintf(logfile,fmt1,time_loop,ntasks,update->nsteps,
atom->natoms);
// Gromacs/NAMD-style performance metric for suitable unit settings
if ( timeflag && !minflag && !prdflag && !tadflag &&
@ -144,7 +144,7 @@ void Finish::end(int flag)
double one_fs = force->femtosecond;
double t_step = ((double) time_loop) / ((double) update->nsteps);
double step_t = 1.0/t_step;
if (strcmp(update->unit_style,"lj") == 0) {
double tau_day = 24.0*3600.0 / t_step * update->dt / one_fs;
const char perf[] = "Performance: %.3f tau/day, %.3f timesteps/s\n";
@ -161,26 +161,28 @@ void Finish::end(int flag)
}
// CPU use on MPI tasks and OpenMP threads
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);
} else {
if (timeflag) {
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);
} else {
#if defined(_OPENMP)
const char fmt2[] =
"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,nthreads);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,nthreads);
const char fmt2[] =
"%.1f%% CPU use with %d MPI tasks x %d OpenMP threads\n";
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs,nthreads);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs,nthreads);
#else
const char fmt2[] =
"%.1f%% CPU use with %d MPI tasks x no OpenMP threads\n";
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs);
const char fmt2[] =
"%.1f%% CPU use with %d MPI tasks x no OpenMP threads\n";
if (screen) fprintf(screen,fmt2,cpu_loop,nprocs);
if (logfile) fprintf(logfile,fmt2,cpu_loop,nprocs);
#endif
}
}
}
}