[GSAS-II] Running GSAS on HPCC

[Skakle, Jan]

Hi

Due to the pandemic I'm working from home on a zeolite with neutron data (Polaris, RAL).     Each run takes about 5 hours (I have 2 banks of data, and ~80 atoms with bond length constraints still in place).     As I'm being rather cautious with the refinement, progress is glacial.

We tried to get GSAS2 running on our HPCC, but it's not helping so have some questions:


  1.  How can we get the programme to utilise a number of cores - and indeed CAN we get it to do that?
  2.  If not, is there a way we could submit it as a batch job?

Specs on the cluster are below for info.

Thanks

Jan.

*        1240 CPU cores and 12TB of RAM - minimum 256GB per node
*        Several specialist nodes: One with 3TB of memory, others with GPU cards
*        Resilient high-speed networks including 100Gb/s InfiniBand interconnects for multi-node MPI jobs and 10Gbe to the Campus network
*        Over 1 Petabyte tiered storage including 15TB of very high-performance storage


___________________________________________
Prof Jan Skakle
School of Natural & Computing Sciences
University of Aberdeen

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www.abdn.ac.uk/people/j.skakle<http://www.abdn.ac.uk/people/j.skakle>

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