[gmx-users] powercut command
Tasneem Kausar
tasneemkausar12 at gmail.com
Thu Apr 13 12:13:26 CEST 2017
For md.xtc output -x flag is there. -o flag gives the md.trr as output.
This is what Gromacs is complaining.
File name 'md_1_0.xtc' cannot be used for this option.
Only the following extensions are possible:
On Thu, Apr 13, 2017 at 3:40 PM, Anshul Lahariya <anshullahariya17 at gmail.com
> wrote:
> powercut take place and md stops, so i want to continue my md
>
>
>
>
> [root at dhcppc58 AhpE_MSH]# gmx mdrun -v -s md_1_0.tpr -e md_1_0.edr -g
> md_1_0.log -o md_1_0.xtc -cpi md_1_0.cpt -cpo md_1_0.cpt -append
> :-) GROMACS - gmx mdrun, 2016.2 (-:
>
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> GROMACS: gmx mdrun, version 2016.2
> Executable: /usr/bin/gmx
> Data prefix: /usr
> Working dir: /home/anshu/Pharma/AhpE_MSH
> Command line:
> gmx mdrun -v -s md_1_0.tpr -e md_1_0.edr -g md_1_0.log -o md_1_0.xtc -cpi
> md_1_0.cpt -cpo md_1_0.cpt -append
>
>
> -------------------------------------------------------
> Program: gmx mdrun, version 2016.2
> Source file: src/gromacs/commandline/cmdlineparser.cpp (line 235)
> Function: void gmx::CommandLineParser::parse(int*, char**)
>
> Error in user input:
> Invalid command-line options
> In command-line option -o
> File name 'md_1_0.xtc' cannot be used for this option.
> Only the following extensions are possible:
> .trr, .cpt, .tng
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
> [root at dhcppc58 AhpE_MSH]# ^C
> [root at dhcppc58 AhpE_MSH]#
>
>
>
>
> plzzz help me and suggest me the command for continuation of my md run
>
> On Thu, Apr 13, 2017 at 3:34 PM, Tasneem Kausar <tasneemkausar12 at gmail.com
> >
> wrote:
>
> > please give the exact command and error message.
> >
> > On Thu, Apr 13, 2017 at 3:30 PM, Anshul Lahariya <
> > anshullahariya17 at gmail.com
> > > wrote:
> >
> > > dear das sir,
> > >
> > > -cpi was already added to the command but my problem is not solved
> > >
> > > On Thu, Apr 13, 2017 at 3:24 PM, Anshul Lahariya <
> > > anshullahariya17 at gmail.com
> > > > wrote:
> > >
> > > > error says, xtc file is not used for this option . plzz use trr, cpt,
> > tng
> > > >
> > > >
> > > > help me out
> > > >
> > > > On Thu, Apr 13, 2017 at 11:29 AM, Amir Zeb <zebamir85 at gmail.com>
> > wrote:
> > > >
> > > >> please put this command line
> > > >> gmx mdrun -v -s xxx.tpr -c xxx.gro -g xxx.log -e xxx.edr -cpi
> xxx.cpt
> > -o
> > > >> md_1_0.xtc
> > > >>
> > > >> good luck
> > > >>
> > > >> On Wed, Apr 12, 2017 at 10:42 PM, Anshul Lahariya <
> > > >> anshullahariya17 at gmail.com> wrote:
> > > >>
> > > >> > 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:-
> > > >> >
> > > >> >
> > > >> > 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
> > > >> >
> > > >> > 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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