diff --git a/src/finish.cpp b/src/finish.cpp index c22ecaae60..c22b26782e 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -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; diff --git a/src/update.cpp b/src/update.cpp index e4c85dde73..6282c0a875 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -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;