[AMBER] CPPTRAJ OPENMP - MPI

From: Lorenzo Gontrani <lorenzo.gontrani.gmail.com>
Date: Wed, 8 May 2019 11:51:34 +0200

Dear Amber developers,

I am facing the problem of rdf calculations on HUGE trajectories (500
frames with about 3,5 million atoms). On the linux machine I have access
to, the cpptraj version was compiled only with MPI and not OpenMP
support. Is MPI parallelization restricted to data analysis on multiple
trajectories, or does it work for rdf too?

Thanks a lot for any help

Lorenzo G. 

-- 
     ==========================================
      Lorenzo Gontrani
      Research associate - EDXD group
      University of Rome "La Sapienza"
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      Scopus Author ID: 6506613970
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      GSM +39 338 7615798
      Email lorenzo DOT gontrani AT uniroma1 DOT com
      Webpage: http://webcaminiti/gontrani.html
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Received on Wed May 08 2019 - 03:00:02 PDT
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