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more meaningful output for electron units. fix bug in time unit to fs conversion

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This commit is contained in:
Axel Kohlmeyer
2018-03-21 20:12:14 -04:00
parent 07a8e31623
commit 8bbefb6187
2 changed files with 9 additions and 1 deletions
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8
src/finish.cpp
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@ -150,6 +150,14 @@ void Finish::end(int flag)
const char perf[] = "Performance: %.3f tau/day, %.3f timesteps/s\n";
if (screen) fprintf(screen,perf,tau_day,step_t);
if (logfile) fprintf(logfile,perf,tau_day,step_t);
} 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;
const char perf[] =
"Performance: %.3f fs/day, %.3f hours/fs, %.3f timesteps/s\n";
if (screen) fprintf(screen,perf,fs_day,hrs_fs,step_t);
if (logfile) fprintf(logfile,perf,fs_day,hrs_fs,step_t);
} 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;

2
src/update.cpp
View File

@ -246,7 +246,7 @@ void Update::set_units(const char *style)
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.88972612;
force->femtosecond = 41.34137413;
force->femtosecond = 1.0;
force->qelectron = 1.0;
dt = 0.001;