Project

General

Profile

Bug #320

Restart from Checkpoint with -nosum prints 0 initial temperature

Added by Roland Schulz over 10 years ago. Updated over 10 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

I noticed that the Initial temperature reported in the logfile is about zero, when restarting from a state file with step number ending on 0 using -nosum (nstlist=10). When the step number is ending on 1 it is OK. Also the ekinh information in the state file is very low for state files with step number ending on 0. I'm aware that the energy averages are only updated every neighborlist step with -nosum. Is this behavoir thus OK? If it is we may want to update the initial temperature output to not confuse people.

Berk:
I guess it is fine, but the print should not confuse people.
I will look into this when I have time.
Can you file a bugzilla, such that I don't forget?

History

#1 Updated by Berk Hess over 10 years ago

The initial minus half step ekin stored in a checkpoint file generated
with -nosum would only contain the ekin of node 0 (except for "nstlist+1 steps).
When reading such a checkpoint file the initial half step kinetic energy would
be of the order of 1/nnodes too small. This would lead to incorrect T-coupling
at the first nstlist steps.
I fixed it.

Berk

Also available in: Atom PDF