fix store/accStats command

Purpose

store/accStats command can be used to output acceleration statistics

Syntax

fix ID group-ID store/accStats threshAccMag threshold_value reportToScreen yes/no

  • ID, group-ID are documented in “fix”_fix.html command

  • store/accStats = style name of this fix command

  • threshAccMag = obligatory keyword

  • threshold_value = the minimum acceleration magnitude that is considered for the acceleration statistics

  • reportToScreen = if set to yes, a summary of each local maximum acceleration event that exceeds threshAccMag will be printed to screen

Examples

fix ACCSTATS all store/accStats threshAccMag 10.0 reportToScreen yes
fix ACCSTATS all store/accStats threshAccMag 0 reportToScreen no

Description

Calculate atom acceleration statistics. For each atom, the local maxima of the atom acceleration are registered. The following corresponding atom properties are stored.

  • f_ID_COUNT_EVENTS

  • f_ID_INTEGRAL_EVENTS

  • f_ID_MAX_CURR_ACC

  • f_ID_MAX_EVENTS

  • f_ID_MEAN_EVENTS

  • f_ID_RISE_ACC

  • f_ID_VARIANCE_EVENTS

The variable f_ID_COUNT_EVENTS stores the number of detected maxima up to the current time step. The variable f_ID_INTEGRAL_EVENTS is the time integral over all detected maximum acceleration events. f_ID_MAX_CURR_ACC stores the acceleration in the current time step. The maximum value of the acceleration in all time steps up to the current one is stored in f_ID_MAX_EVENTS. The mean value of all events in all time steps up to the current one is stored in f_ID_MEAN_EVENTS, and the value of variance*(numberEvents-1) is stored in f_ID_VARIANCE_EVENTS. f_ID_RISE_ACC informs about whether the acceleration has increased from the previous to the current timestep. Its value is -1 if the acceleration was below the specified threshold value. Otherwise, it is 1 if the acceleration has increased from the previous to the current time step, and 0 if it has not increased.

Restart, fix_modify, output, run start/stop, minimize info:

This fix writes information to binary restart files.

Restrictions

None.

Default

none