[gmx-users] query about resuming a crashed mdrun

abhisek Mondal abhisek.mndl at gmail.com
Thu Apr 13 08:35:24 CEST 2017

    I was running mpirun -np 1600 mdrun_mpi  -deffnm npt on a protein and
outputs were normal but the job crashed as not finished within given cpu

Then I used mpirun -np 2048 mdrun_mpi -s npt.tpr -cpi npt.cpt to resume the
run from previous checkpoint. But, a whole lot of new files are being
created. I thought it would be appended in the previous files.

Previous files: npt.trr, npt.edr, npt.log, npt.cpt, npt_prev.cpt
Files generated after
resuming: state.cpt, state_prev.cpt, traj.trr, md.log, ener.edr

If I watch the md.log file, it shows DD step as if it has resumed from the
last run. Did I made any mistakes there ? Am I going to get the whole
trajectory information in parts ?

I'm using gromacs-4.6.2

Some suggestions will be highly appreciated.

Thank you.

Abhisek Mondal

*Senior Research Fellow*

*Structural Biology and Bioinformatics Division*
*CSIR-Indian Institute of Chemical Biology*

*Kolkata 700032*


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