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.
<cid:part1.01010004.09000400@students.uni-mainz.de>
sincerely,
Thorsten
On Fri, Mar 9, 2012 at 1:28 PM, Ray Sheppard<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 list
Avogadro-devel@lists.sourceforge.net
https://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 list
Avogadro-devel@lists.sourceforge.net
https://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 list
Avogadro-devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-devel
