Event statistics are printed to the screen and master log.lammps file each time an event is executed. The quantities are the timestep, CPU -time, global event number N, local event number M, -event status, energy barrier, time margin, and clock. +time, global event number N, local event number M, +event status, energy barrier, time margin, t_lo and delt_lo. The timestep is the usual LAMMPS timestep, which corresponds to the high-temperature time at which the event was detected, in units of timestep. The CPU time is the total -processor time since the start of the TAD run. The clock is the -low-temperature event time, in units of timestep. Each clock interval -is equal to the timestep interval between events scaled by an -exponential factor that depends on the hi/lo temperature ratio and the -energy barrier for that event. The global event number N is a counter -that increments with each executed event. The local event number +processor time since the start of the TAD run. +The global event number N is a counter +that increments with each executed event. The local event number M is a counter that resets to zero upon entering each new basin. The event status is E when an event is executed, and is D for an event that is detected, while DF is for a detected @@ -200,9 +197,17 @@ event that is also the earliest (first) event at the low temperature. basin to the stopping time. This last number can be used to judge whether the stopping time is too short or too long (see above).
+t_lo is the low-temperature event time when the current basin was entered, +in units of timestep. delt_lo is the time of each detected +event, measured relative to t_lo. delt_lo +is equal to the high-temperature time since entering the current +basin, scaled by an +exponential factor that depends on the hi/lo temperature ratio and the +energy barrier for that event. +
On lines for executed events, with status E, the global event number is -incremented by one, and the timestep, clock, local event number, -and energy barrier match the last event with status DF in the +incremented by one, and the timestep, local event number, +energy barrier, t_lo, and delt_lo match the last event with status DF in the immediately preceding block of detected events.
The NEB statistics are written to the file specified by the neb_log diff --git a/doc/tad.txt b/doc/tad.txt index da545328de..0e61257f94 100644 --- a/doc/tad.txt +++ b/doc/tad.txt @@ -170,17 +170,14 @@ files, and restart files. Event statistics are printed to the screen and master log.lammps file each time an event is executed. The quantities are the timestep, CPU -time, global event number N, local event number M, -event status, energy barrier, time margin, and clock. +time, global event number {N}, local event number {M}, +event status, energy barrier, time margin, {t_lo} and {delt_lo}. The timestep is the usual LAMMPS timestep, which corresponds to the high-temperature time at which the event was detected, in units of timestep. The CPU time is the total -processor time since the start of the TAD run. The clock is the -low-temperature event time, in units of timestep. Each clock interval -is equal to the timestep interval between events scaled by an -exponential factor that depends on the hi/lo temperature ratio and the -energy barrier for that event. The global event number N is a counter -that increments with each executed event. The local event number +processor time since the start of the TAD run. +The global event number {N} is a counter +that increments with each executed event. The local event number {M} is a counter that resets to zero upon entering each new basin. The event status is {E} when an event is executed, and is {D} for an event that is detected, while {DF} is for a detected @@ -190,9 +187,17 @@ The time margin is the ratio of the high temperature time in the current basin to the stopping time. This last number can be used to judge whether the stopping time is too short or too long (see above). +{t_lo} is the low-temperature event time when the current basin was entered, +in units of timestep. del{t_lo} is the time of each detected +event, measured relative to {t_lo}. {delt_lo} +is equal to the high-temperature time since entering the current +basin, scaled by an +exponential factor that depends on the hi/lo temperature ratio and the +energy barrier for that event. + On lines for executed events, with status {E}, the global event number is -incremented by one, and the timestep, clock, local event number, -and energy barrier match the last event with status {DF} in the +incremented by one, and the timestep, local event number, +energy barrier, {t_lo}, and {delt_lo} match the last event with status {DF} in the immediately preceding block of detected events. The NEB statistics are written to the file specified by the {neb_log}