| 12:56:01 PM PST - Tue, Jan 30th 2018 |
|
Christopher
Since we have not spent a great deal of time to test and/or optimize NWChem on BlueGeneQ, my suggestion is to move to a different platform if you have this opportunity.
If you have to stick to BGP, my suggestions are
1) Instead of TCE, try the CCSD module if you intend to study closed-shell molecules
https://github.com/nwchemgit/nwchem/wiki/CCSD
2) If you want to fix TCE problems on TCE, try to find a baseline that works by
i) using a single process
ii) compiling without OpenMP
iii) recompile TCE with not optimization, e.g.
make FOPTIMIZE="-O0 -g" FDEBUG="-O0 -g"
|