| 5:17:15 AM PST - Mon, Mar 4th 2013 |
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Hello,
we want to use NWChem as an external program for energy calculations in our Monte Carlo simulations. We are looking at the possibilities of using NWChem externally, currently there are three :
1) For each calculation, generate an input file, launch NWChem and gather outputs. This requires the least effort and is portable, but is ineffective. There is a substational overhead in doing many NWChem program launches and generating files.
2) Using NWChem as a static or shared library. Is it possible to c ompile NWChem as a library?
3) Using some sort of inter-process communication between our program and a running instance of NWChem. I have read that NWChem uses Babel for communication across modules, so would it be possible to create Babel interface?
I kindly ask you for opinions on options 2 and 3. Did anyone tried something like this before? Any tips on programmer documentation? Thank you.
Best regards,
Martin Stachon
VSB-Technical University of Ostrava
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