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Computational Chemistry XSEDE-EGI use case


EGI and XSEDE are e-infrastructures, providing access to high throughput computing (HTC) and high-performance computing (HPC) resources and services to the research community in Europe and the US, respectively. This page provides an overview and update abut the implementation of the use case application that have been submitted from the computational chemistry domain to the joint call of EGI and XSEDE. The computational chemistry application outlined in the proposal aims to "perform a feasibility study on running HTPC skeletons by exploiting the two infrastructures...For this purpose we propose a set of use cases that provide real life requirements to this activity.".

The activities described on this page are part of the broader EGI-XSEDE collaboration.

People involved

  • CompChem: Antonio Lagana <>, Carlo Manuali <>, Alessandro Costantini <>
  • EGI: Gergely Sipos <>
  • XSEDE: alan Sill <>, Sergiu Sanielevici <>, James Abbott <>, Philip Smith <>, Bill Hase, <>, Suresh Marru <>



Decisions from first teleconference:

  • In the use case EGI sites will be used for HTC jobs, XSEDE sites for HPC jobs
  • Grif will be tried as the resource broker that submits the jobs to XSEDE and EGI sites
  • Grif is already integrated with EGI, but not with XSEDE
  • Grif is able to submit jobs with SSH to to CINECA PRACE site, but SSH is not authorised to the Texas site of XSEDE - an alternative solution is needed. (GSISSH or Robot certificates seems to be possible)
  • Several of the mentioned packages already run on clusters in Europe or in the US
  • As the next step let's focus on integrating Grif with an XSEDE site (Texas) and submit test jobs. After this we can focus on performance analysis and more intelligent brokering between XSEDE (HPC) and EGI (HTC).

TODO - outcome from f2f meeting at XSEDE13:

1. Submit a resource allocation request to XSEDE site(s):

  • “New startup” allocation request for a science gateway
  • Important remark: PI must be a researcher or educator at a US based institution!
  • Request site(s) with large memory and Unicore5
  • Site must accept IGTF certificates

2. After the allocation is granted, the XSEDE site should join the Compchem VO (through Compchem VOMS)

3. Extend GriF to bridge EGI and XSEDE

  • GriF to use both EGI and XSEDE sites with the same certificate (personal and robot extended with VOMS)
  • GriF to broker jobs
  • GriF to access XSEDE sites science gateway interfaces
  • UNICORE-5 BES seems to be the interface for job management
  • GriF to access EGI with gLite command line tools