[gmx-users] creation of edr files in mdrun

Sidney Elmer sidnasty at stanford.edu
Wed Jan 15 01:23:33 CET 2003

I am using gromacs3.1.3.  Is there a known bug or problem creating the
edr file with mdrun?  The size of the file increases exponentially the
longer the simulation runs.  And when I use g_energy, there are multiple

entries for a given time point.  Initially, there is just one entry,
then it increass to three, then five, etc.  For long runs, the size of
my edr file becomes exorbitantly large.  Here is an example of the
output of g_energy.  Specifically, notice that at 3260ps there starts to

be triplicate entries offset by +/- dt~0.002ps.  Then, at 6520ps, five
entries are printed at offsets of dt ~0.002ps, again.  At similar
increments (3260ps), the number of entries increases to seven, then
nine, then
eleven, etc.  Before long, my file is huge due to all these duplicate
entries.  Thanks.


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