[gmx-users] powercut command

Thu Apr 13 12:13:03 CEST 2017

thankss tasneem.

let me try.

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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>
>