"Lambda" (value of fep-lambdas) is output to log at evey step for every simulation - Redmine #1773

Archive from user: James Barnett

“Lambda”, which seems to be the current value of fep-lambdas, is output to log at every step of every simulation, even in non-free energy simulations and energy minimizations (next to “Time” and “Step”). In the non-free energy case it just ouputs 0.00000 at every step, and even in free energy simulations where mdp options such as “coul-lambdas” and “vdw-lambdas” it just outputs zero if “fep-lambdas” is not used. Additionally in regular free energy simulations the lambda values are constant throughout the simulation, so it would be unncessary to print it every ste

In expanded ensemble simulations it might make sense to print the value, except that it only prints the corresponding value from “fep-lambdas”, not “coul-lambdas”, “vdw-lambdas”, etc. Additionally the expanded ensemble sims output more detail to the log that includes the current lambda values.

(from redmine: issue id 1773, created on 2015-07-12 by gmxdefault, closed on 2016-02-03)

• Changesets:
  • Revision 04212d2b by James Barnett on 2015-10-05T19:30:13Z:

Remove lambda from print_ebin_header.

Fixes #1773.

Change-Id: I7392623e4ead2568c764847a06391f0ddee4ea2c