On Wed, Sep 28, 2016, DIAO Jianxiong wrote:
> I have run heating step using the CPU version (pmemd) and CPU-MPI
> (pmemd.MPI). The job stopped and failed at step of "NAN" appeared.
OK: next step is to run short simulations, setting ntpr and ntwx to a
small value (even 1). Follow carefully what happens, seeing if you can
find out what is going on chemically.
...good luck....dac
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Received on Thu Sep 29 2016 - 12:00:03 PDT
