over many core and 4.5.3 will also improve your performance.
Berk
> Date: Mon, 13 Dec 2010 18:16:28 +0100
> Subject: Re: [gmx-users] Re: tpbconv extension
> From: rmbio...@gmail.com
> To: gmx-users@gromacs.org
>
> Hi Berk,
>
> Thanks for the suggestion, does the tpr
; upgrading to 4.5.3 (and possibly applying the bug-fix I mailed before).
>
> Berk
>
>> Date: Mon, 13 Dec 2010 17:56:43 +0100
>> Subject: Re: [gmx-users] Re: tpbconv extension
>> From: rmbio...@gmail.com
>> To: jalem...@vt.edu; gmx-users@gromacs.org
>> CC:
>
nd many other reasons), you might want to consider
upgrading to 4.5.3 (and possibly applying the bug-fix I mailed before).
Berk
> Date: Mon, 13 Dec 2010 17:56:43 +0100
> Subject: Re: [gmx-users] Re: tpbconv extension
> From: rmbio...@gmail.com
> To: jalem...@vt.edu; gmx-users@gromacs.org
Hi Justin and Berk,
Thanks for the suggestions.
I am using gromacs 4.0.7 single precision, and would like to extend my
run each time by 1 microsec as it fits into the wall time on the
server for my system.
Please suggest.
Thanks
Ram
On Mon, Dec 13, 2010 at 5:40 PM, Justin A. Lemkul wrote:
>
>
>
Hi,
I fixed the bug for 4.5.4.
If you want an unlimited number of steps, use:
tpbconv -nsteps -1
Berk
From: g...@hotmail.com
To: gmx-users@gromacs.org
Subject: RE: [gmx-users] Re: tpbconv extension
Date: Mon, 13 Dec 2010 17:44:53 +0100
Hi,
No this is actually a bug in tpbconv
?
Berk
> Date: Mon, 13 Dec 2010 11:40:50 -0500
> From: jalem...@vt.edu
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Re: tpbconv extension
>
>
>
> ram bio wrote:
> > Hi Justin,
> >
> > The command was:
> >
> > tpbconv -s memb12extn
ram bio wrote:
Hi Justin,
The command was:
tpbconv -s memb12extnr42000ns.tpr -extend 100 -o memb12extnr43000ns.tpr
Try using -nsteps instead. There are issues with -extend and -until (bad
rounding, limits to the size of the number, etc) that can cause this problem. I
believe all of
Hi Justin,
The command was:
tpbconv -s memb12extnr42000ns.tpr -extend 100 -o memb12extnr43000ns.tpr
Thanks
Ram
On Mon, Dec 13, 2010 at 5:35 PM, Justin A. Lemkul wrote:
>
>
> ram bio wrote:
>>
>> Dear Gromacs users,
>>
>> I am running a CG simulation for a peptide in lipid bilayer, and the
ram bio wrote:
Dear Gromacs users,
I am running a CG simulation for a peptide in lipid bilayer, and the
run didnot extend after 42000 ps using gromacs 4.0.7,
Reading toplogy and shit from memb12extnr42000ns.tpr
Extending remaining runtime of by 1e+06 ps (now -2144967266 steps)
You've simulate
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