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fix time per step on check triggered #401

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fix time per step on check triggered #401

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e0e6c07
fix time per step on check triggered
M-R-Schaefer Jan 28, 2025
6c848d5
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 28, 2025
65b3ec3
Merge branch 'main' into check_fix
M-R-Schaefer Feb 11, 2025
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9 changes: 5 additions & 4 deletions apax/md/simulate.py
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Original file line number Diff line number Diff line change
Expand Up @@ -379,16 +379,17 @@ def body_fn(i, state):
traj_handler.write()
traj_handler.close()
end = time.time()
elapsed_time = end - start
elapsed_wall_time = end - start
elapsed_sim_time = step * ensemble.dt / 1000

ps_per_s = total_sim_time / elapsed_time
ps_per_s = elapsed_sim_time / elapsed_wall_time
nanosec_per_day = ps_per_s / 1e3 * 60 * 60 * 24

sec_per_step = elapsed_time / n_steps
sec_per_step = elapsed_wall_time / n_steps
n_atoms = system.positions.shape[0]
musec_per_step_per_atom = sec_per_step * 1e6 / n_atoms

log.info("simulation finished after: %.2f s", elapsed_time)
log.info("simulation finished after: %.2f s", elapsed_wall_time)
log.info(
"performance summary: %.2f ns/day, %.2f mu s/step/atom",
nanosec_per_day,
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