prd_events.out

One row is written per accepted transition, with columns:

dynamics_step clock_step physical_time_fs event correlated coincident replica search_steps max_displacement_A quenched_potential_eV quenched_fmax_eV_per_A quench_steps

  • dynamics_step: accumulated correlation and parallel MD steps.

  • clock_step: accumulated physical clock; physical_time_fs is this value multiplied by the MD time step in fs.

  • event: event count, starting at 1.

  • correlated: 1 during correlation, 0 during parallel dynamics.

  • coincident: number of replicas escaping at the selected step.

  • replica: selected replica index, starting at zero.

  • search_steps: steps searched within the current block up to the event.

  • max_displacement_A: maximum displacement from the previous quenched basin, in Angstrom.

  • The final three columns give the selected quenched configuration’s total potential energy (eV), largest absolute force component among the \(3N\) force components (eV/Angstrom), and minimization steps.

For R replicas, a parallel block of s steps adds R*s clock steps if there is no escape, or R*(s-1)+r+1 if replica r escapes at step s. The escape increment follows the discrete-time ParRep formula in [Aristoff2014], with the one-based replica index K=r+1. Correlation adds one clock step per MD step; dephasing adds none.