[gmx-users] powercut command

Mark Abraham mark.j.abraham at gmail.com
Thu Apr 13 11:43:16 CEST 2017


On Thu, Apr 13, 2017 at 7:43 AM Anshul Lahariya <anshullahariya17 at gmail.com>

> My md was running. Suddenly power supply was cuts due to some reason and my
> my MD stops..
> To continue my MD, I use command:-

Use the same command, but add -cpi whatever.cpt

> gmx mdrun -v -s 10ns.tpr -e 10ns.edr -g 10ns.log -10ns.xtc -cpi 10ns.cpt
> -cpo 10ns.cpt -append
> but shows error.
> Error in user input:
> Invalid command-line options
>     Unknown command-line option -md_1_0.xtc

That message does not look like it came from the previous command. Please
copy and paste actual matching input and output. Anyway, "-10ns.xtc" should
be "-x 10ns.xtc" or maybe "-o 10ns.xtc." But if you want all the files to
have the same name of your choosing, that is what "-deffnm 10ns" is useful

Your subsequent problem with LINCS is simply that your system isn't yet
stable, ie is http://www.gromacs.org/Documentation/Terminology/Blowing_Up and
you should consider the solutions there.


> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
> [root at dhcppc58 AhpE_MSH]#
> Plzz.. help me out....
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