9:44:32 AM PDT - Thu, Apr 5th 2018 |
|
I am trying to run a simple test case on a fresh install of NWChem 6.6 on a local cray cluster, but I can't even get the simple md examples to get past the prepare task. It identifies the pdbs in question, but seems to not find the default directories containing the force-field and fragment files. Has anyone else had this problem?
|