[gmx-users] gmx mdrun -rerun issue

Andreas Mecklenfeld a.mecklenfeld at tu-braunschweig.de
Tue Oct 9 10:15:22 CEST 2018

Dear Gromacs users,

I've a question regarding the rerun option of the mdrun command in 
Gromacs 2016.1. It seems as if the calculation is repeatedly performed 
for the last frame (until killed by the work station). The output is

"Last frame    1000 time 2000.000

WARNING: Incomplete header: nr 1001 time 2000"

My goal is to alter the .top-file (new) and calculate energies with 
previously recorded coordinates (old): "gmx grompp -f old_PROD.mdp -c 
old_PROD.gro -p new_topol.top -o new_PROD.tpr"

The mdrun looks like "gmx mdrun -rerun old_PROD.trr -deffnm new_PROD"

Is there a way to fix this?



M. Sc. Andreas Mecklenfeld
Technische Universität Braunschweig
Institut für Thermodynamik
Hans-Sommer-Straße 5
38106 Braunschweig
Deutschland / Germany

Tel: +49 (0)531 391-2634
      +49 (0)531 391-65685
Fax: +49 (0)531 391-7814


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