Timestep is passed correctly

PLUMED must receive the timestep from an MD code in order to correctly print the times at which the CV took particular values in COLVAR files. To test that the timestep is passed correctly we run a short trajectory and output the time after each step using the following command:

Click on the labels of the actions for more information on what each action computes
tested on2.9
tested onmaster
t1: 
TIME
retrieve the time of the simulation to be used elsewhere More details


PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=t1 
FILE
the name of the file on which to output these quantities
=colvar

Trajectory

Input and output files for the test calculation are available in this zip archive

Results

The table below includes some of the results from the calculation. The columns contain:

  1. The timestep that was obtained from the MD code, $x_{md}$.
  2. The timestep that was obtained from PLUMED, $x_{pl}$.
  3. The tolerances that were used when comparing these quantities, $\delta$.
  4. The values of $100\frac{\vert x_{md} - x_{pl}\vert }{ \delta}$.

If the PLUMED interface is working correctly the first two sets of numbers should be identical and the final column should be filled with zeros.

MD code output PLUMED output Tolerance % Difference
0.0009675600000000001 0.000968 0.0001 0.43999999999988054