[gmx-developers] Checkpoint -nosum ekin

Roland Schulz roland at utk.edu
Mon Apr 27 21:04:19 CEST 2009


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.


ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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