From NWChem
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| 3:38:19 PM PDT - Mon, Apr 30th 2012 |
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Hello all,
We are trying to run QM/MM MD with NWChem on a protein system with an inhibitor bound. However, one of our colleague who has used NWChem 6.0 said the scaling is not so good beyond ~32 cpus. I don't know if this is an individual case or general issue?
In addition, he mentioned that one of the developers told him that NWChem Intel build does not work well on QM/MM and he should use GNU compilers. Is that also true for NWCHEM 6.1?
Any comments will be appreciated!
Best,
Yue
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