Hello everyone,
I need avogadro to perform minimization and some other operations on
proteins. We installed avogadro on quarry which is a super computer at IU.
In quarry we cant see the interface (graphics), we can only work with the
scripts and commands. For other softwares like VMD for example have an
option specified of how to turn off the graphics eg., "vmd -dispdev eof
-exit". I was wondering if there was any such similar command for avogadro
because in quarry if we are not able to turn off graphics it wont execute.
It just quits. Please suggest me what to fo on this issue.
Thank you,
Divya
On Sun, Mar 11, 2012 at 7:36 PM, Ray Sheppard <rshep...@iu.edu> wrote:
> Hi Dave, Thorsten,
> Please meet Divya. Hi Divya. Divya is the researcher in the School of
> Pharmacology
> who is taking the lead in this project. I am just an old physicist that
> got pressed into
> supercomputer duty about 30 years ago and hasn't figured out how to escape
> yet :)
> Divya can explain what she was trying to do and the issues she is trying
> to overcome.
> Please just keep me in the loop in case I need to build, rebuild or modify
> something.
> I have a GAMESS-UK copy on the machine, but it is getting a bit old. I do
> not think we have
> GAMESS-US on this machine. It might be living on Big Red. Thanks guys
> for helping.
> Ray
>
> On 3/11/2012 1:20 PM, Thorsten Hoffmann wrote:
>
> Why not use Gamess (US)? Avogadro can create an inputfile for Gamess.
> Gamess (and cfour) run on clusters.
> sincerely,
> Thorsten
>
> On Fri, Mar 9, 2012 at 1:28 PM, Ray Sheppard <rshep...@indiana.edu>
> <rshep...@indiana.edu> wrote:
>
> Hello Avogadro Development folks,
> I recently installed Avogadro on a supercomputer for the School of
> Pharmacology.
> These machines work within a batch job environment. I was asked:
> "can you please tell me the command to execute avogadro without graphics?"
>
> I don't think this is possible with Avogadro -- AFAIK we never
> anticipated a use case that wouldn't need the display. What do they
> need to do in avogadro without graphics?
>
> It may be possible to accomplish what they need with some of the
> openbabel command-line tools? See
> http://openbabel.org/wiki/Guides
>
> Hope this helps,
>
> Dave
>
> ------------------------------------------------------------------------------
> Virtualization & Cloud Management Using Capacity Planning
> Cloud computing makes use of virtualization - but cloud computing
> also focuses on allowing computing to be delivered as a
> service.http://www.accelacomm.com/jaw/sfnl/114/51521223/
> _______________________________________________
> Avogadro-devel mailing
> listAvogadro-devel@lists.sourceforge.nethttps://lists.sourceforge.net/lists/listinfo/avogadro-devel
>
>
>
>
> ------------------------------------------------------------------------------
> Virtualization & Cloud Management Using Capacity Planning
> Cloud computing makes use of virtualization - but cloud computing
> also focuses on allowing computing to be delivered as a
> service.http://www.accelacomm.com/jaw/sfnl/114/51521223/
>
>
>
> _______________________________________________
> Avogadro-devel mailing
> listAvogadro-devel@lists.sourceforge.nethttps://lists.sourceforge.net/lists/listinfo/avogadro-devel
>
>
>
--
Thanks
Divya
------------------------------------------------------------------------------
Virtualization & Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service.
http://www.accelacomm.com/jaw/sfnl/114/51521223/
_______________________________________________
Avogadro-devel mailing list
Avogadro-devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-devel
