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: length of the block in which the escape was detected.

  • 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.

Escapes are tested on the quenched state at the end of each block of s steps (s = event interval). For R replicas, a parallel block adds R*s clock steps if there is no escape, or s*(r+1) if the lowest escaped replica index is r. This is the discrete-time ParRep formula in [Aristoff2014] for the chain observed every s steps, with the one-based replica index K=r+1. With event 1 the clock is step-resolved. Correlation adds one clock step per MD step; dephasing adds none.