[gmx-users] powercut command

Thu Apr 13 12:10:32 CEST 2017

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....
> > >> > --
> > >> > Gromacs Users mailing list
> > >> >
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