[gmx-users] Which files does "-cpi -append" need?
272699575 at qq.com
Fri Jan 19 17:53:55 CET 2018
Thank you very much Justin! Sorry I did not realise that.
I will need to include an "except md_0_1.edr" in the deletion.
But does it correct that I can delete all the log files?
------------------ Original ------------------
From: "ZHANG Cheng";<272699575 at qq.com>;
Date: Sat, Jan 20, 2018 00:45 AM
To: "gromacs.org_gmx-users"<gromacs.org_gmx-users at maillist.sys.kth.se>;
Subject: Which files does "-cpi -append" need?
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, :
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:
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?
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