[gmx-users] Continuing a run

‪Mohammad Roostaie‬ ‪ mohammad.r0325 at yahoo.com
Sun Aug 6 07:52:22 CEST 2017

Hi All,
I had a crash in my system while running a simulation. After that, I used this command to continue: mdrun -s md_0_1.tpr -cpi md_0_1.cpt -append
I had two .cpt files from the last simulation ( md_0_1.cpt and md_0_1_prev.cpt) and both were saved at the same time. So, I do not know whether I used the right .cpt file or not. At the end of the continuing run, I received new trajectory file which contains the small section of the rest of the simulation after the crash not whole the simulation, and it was not written on the last trajectory file (the last trajectory file remained unchanged). However, I used -append option to append the new output to the existing files. How can I append the new trajectory file to the last one to have a unique trajectory?
By the way, I used Gromacs version 5.1.3 for the first simulation before the crash and 5.1.4 for after the crash.
Kind regards,Mohammad

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