Parallel CDFT Issues

Just Got Here

9:00:34 AM PDT - Thu, Mar 29th 2012
Dear NWCHEM Users, I am currently trying to run CDFT geometry optimizations in parallel on NWCHEM 6.0, and am receiving things like increasing energies and unrealistically large gradients. I read online that parallel CDFT had issues back in April/ May of 2011, but I could not find if this bug has been resolved and implemented in a current version. Also, running in serial, where CDFT does work, is not an option for the systems I am working on. Does anyone know what the current status of this problem is? Thanks, Nick

Forum Vet

3:25:51 PM PDT - Fri, Mar 30th 2012
I would recommend you try the recently released NWChem 6.1. Bert Quote:NickJackson Mar 29th 4:00 pm Dear NWCHEM Users, I am currently trying to run CDFT geometry optimizations in parallel on NWCHEM 6.0, and am receiving things like increasing energies and unrealistically large gradients. I read online that parallel CDFT had issues back in April/ May of 2011, but I could not find if this bug has been resolved and implemented in a current version. Also, running in serial, where CDFT does work, is not an option for the systems I am working on. Does anyone know what the current status of this problem is? Thanks, Nick