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also print atom-step/s performance metric

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This commit is contained in:
Axel Kohlmeyer
2022-10-13 16:24:04 -04:00
parent 40d409a8d4
commit 3f215087d2
2 changed files with 46 additions and 35 deletions
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22
src/finish.cpp
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@ -141,21 +141,31 @@ void Finish::end(int flag)
(strcmp(update->unit_style,"real") == 0))) {
double one_fs = force->femtosecond;
double t_step = ((double) time_loop) / ((double) update->nsteps);
double step_t = 1.0/t_step;
double step_t = 1.0 / t_step;
double atomstep_s = (double)atom->natoms * step_t;
std::string atomstep_u = "atom-step/s";
if (atomstep_s > 1000000.0) {
atomstep_u = "Matom-step/s";
atomstep_s /= 1000000.0;
} else if (atomstep_s > 1000.0) {
atomstep_u = "katom-step/s";
atomstep_s /= 1000.0;
}
if (strcmp(update->unit_style,"lj") == 0) {
double tau_day = 24.0*3600.0 / t_step * update->dt / one_fs;
utils::logmesg(lmp,"Performance: {:.3f} tau/day, {:.3f} timesteps/s\n",tau_day,step_t);
utils::logmesg(lmp, "Performance: {:.3f} tau/day, {:.3f} timesteps/s, {:.3f} {}\n",
tau_day, step_t, atomstep_s, atomstep_u);
} else if (strcmp(update->unit_style,"electron") == 0) {
double hrs_fs = t_step / update->dt * one_fs / 3600.0;
double fs_day = 24.0*3600.0 / t_step * update->dt / one_fs;
utils::logmesg(lmp,"Performance: {:.3f} fs/day, {:.3f} hours/fs, "
"{:.3f} timesteps/s\n",fs_day,hrs_fs,step_t);
utils::logmesg(lmp,"Performance: {:.3f} fs/day, {:.3f} hours/fs, {:.3f} timesteps/s, "
"{:.3f} {}\n", fs_day, hrs_fs, step_t, atomstep_s, atomstep_u);
} else {
double hrs_ns = t_step / update->dt * 1000000.0 * one_fs / 3600.0;
double ns_day = 24.0*3600.0 / t_step * update->dt / one_fs/1000000.0;
utils::logmesg(lmp,"Performance: {:.3f} ns/day, {:.3f} hours/ns, "
"{:.3f} timesteps/s\n",ns_day,hrs_ns,step_t);
utils::logmesg(lmp,"Performance: {:.3f} ns/day, {:.3f} hours/ns, {:.3f} timesteps/s, "
"{:.3f} {}\n", ns_day, hrs_ns, step_t, atomstep_s, atomstep_u);
}
}