Re: [AMBER] trouble running pmemd.cuda

From: Jason Swails <>
Date: Thu, 26 Mar 2015 14:14:57 -0400

On Thu, Mar 26, 2015 at 2:08 PM, Brian Radak <>

> Is the development branch really that bleeding edge? Goodness, I wish I had
> known that in year 3 of my PhD!

​No, it's not really that bleeding edge, generally (i.e., it's not *always*
broken -- in fact, it's broken far less often than not). FWIW, I almost
exclusively use the development tree in my work. I don't see the issues
you were seeing with pmemd.cuda, so I suspect something was wrong with your
particular snapshot.

> Using a fully patched release of 14 everything now runs without error. I
> get some "possible failures" with energy differences in the 4th decimal
> place - I expect these can be safely ignored.


All the best,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Thu Mar 26 2015 - 11:30:04 PDT
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