Commit 8bbefb61 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

parent 07a8e316

src/finish.cpp

+8 −0
Original line number Diff line number Diff line
@@ -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;

src/update.cpp

+1 −1
Original line number Diff line number Diff line
@@ -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;

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