[gmx-users] Which files does "-cpi -append" need?

ZHANG Cheng 272699575 at qq.com
Fri Jan 19 17:45:33 CET 2018

Dear Gromacs,
I run Gromacs on our cluster, and use this command to continue my run from last checkpoint.
gmx mdrun -deffnm md_0_1 -cpi -append

Each new run will generate four log files:

Gradually, I have thousands of log files. So I used these commands to delete all of them in one go, :
rm md_0_1.e*    
rm md_0_1.o*
rm md_0_1.pe*    
rm md_0_1.po*

I thought the checkpoint information is only stored in md_0_1.cpt, md_0_1_prev.cpt and some files like md_0_1_step47660830.cpt, which I did not delete.

However, after deleting all the log files, and then started a new run, I was told:
Fatal error:
File appending requested, but 1 of the 4 output files are not present or are named differently

So it seems that the checkpoint information is also in one of those md_0_1.e<job_ID>, md_0_1.o<job_ID>, md_0_1.pe<job_ID>, md_0_1.po<job_ID> files?

Thank you.

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