[GE users] Scienomics MAPS integration

reuti reuti at staff.uni-marburg.de
Wed May 26 18:29:11 BST 2010


Hi,

Am 25.05.2010 um 20:52 schrieb j_polasek:

> My understanding is that MAPS is a platform for molecular and process modeling that integrates with simulation codes like LAMMPS, NAMD, etc. 
> 
> I have heard from Scienomics tech support.  They tell me...
> 
> 			"It is necessary to have a script which is called from MAPS and submits the 
> 			jobs to the scheduler. We have such a script already from another customer, 
> 			but since job schedulers are always
> 			specific to one site, we would have to customize it for your site."
> 
> 
> Based on this, we will move ahead with the evaluation of this package.

yep. Let's see, what they are doing in detail. Maybe we have to tune some settings for parallel runs and/or the location of any scratch directory on the nodes. We will see.

-- Reuti


> 
> Thanks
> 
> Jeff
> On May 25, 2010, at 11:51 AM, reuti wrote:
> 
>> Hi,
>> 
>> Am 25.05.2010 um 17:45 schrieb j_polasek:
>> 
>>> Howdy,
>>> 
>>> Is anyone using the Scienomics MAPS GUI package with SGE?  
>>> 
>>> http://www.scienomics.com/Products/maps/index.php
>>> 
>>> We have some users who are interested in using this package mainly with Abinit, NAMD, LAMMPS and several other packages..
>> 
>> are these packages part of MAPS? Is MAPS just an interface to all of them? 
>> 
>> -- Reuti
>> 
>> 
>>> Thanks
>>> 
>>> Jeff
>>> 
>>> 
>>> Jeff Polasek
>>> Computer Systems Manager
>>> Artie McFerrin Chemical Engineering Department
>>> Texas A&M University
>>> 979-845=3398
>>> j-polasek at tamu.edu
>>> 
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