Re: [AMBER-Developers] GPU Code Update

From: Ross Walker <>
Date: Sun, 12 Jan 2014 17:34:28 -0800

>> 3) Monte Carlo Barostat Support (although currently broken, see below)
>Indeed, when I tried running the MC barostat in the gpu-tachyon branch
>before you merged it, I found that the energies exploded and the
>ended with the message that the nonbonded cells needed to be
>recalculated. I'm wondering if the volume fluctuations in the MC barostat
>are much larger than Scott expected volume fluctuations to be...
>this is an easy fix.

It's completely broken on step 1 long before the barostat tries to make a
volume change so it is more than just an assumption on dV. I am guessing
the box information change or something similar is not being communicated
to the GPU or vice versa. Should hopefully be an easy fix.

>>12) Multi-D REMD (Adrian and Jason please clarify support here?)
>Correct, supporting both T-REMD and H-REMD.

Awesome! - I'd like your help at the developers meeting to get the manual
ship shape for this as it corresponds to GPUs since I need to update that
whole chapter.

All the best

|\oss Walker

| Associate Research Professor |
| San Diego Supercomputer Center |
| Adjunct Associate Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
| | |
| Tel: +1 858 822 0854 | EMail:- |

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Received on Sun Jan 12 2014 - 18:00:02 PST
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