Hi everyone,
Indeed, I was working on this project a few months ago. However, recently I haven't had a chance to add to the code or CUDA implementation.
The initial implementation was put into the master branch by Jason Swails for CPU and MPI. As far as I know, no one else has modified his initial implementation. Last time I was working with it, I was attempting to validate the barostat with various test systems. For example, simulating water boxes to examine the density, etc. The code also needs to be adapted/validated in the CUDA code as well.
All the best,
Ben
________________________________________
From: Ross Walker [rosscwalker.gmail.com]
Sent: Tuesday, August 06, 2013 8:23 PM
To: AMBER Developers Mailing List
Cc: Benjamin D Madej
Subject: Re: [AMBER-Developers] NVE vs NTP timings for latest gpu-tachyon code
Ben in my group is point on this. Ben where does it stand right now?
-------- Original message --------
From: Adrian Roitberg <roitberg.ufl.edu>
Date: 08/06/2013 18:33 (GMT-08:00)
To: AMBER Developers Mailing List <amber-developers.ambermd.org>
Subject: Re: [AMBER-Developers] NVE vs NTP timings for latest gpu-tachyon
code
Dave Cerutti and Jason had a crack at this last I think.
a.
On 8/6/13 9:32 PM, David A Case wrote:
> On Tue, Aug 06, 2013, Scott Le Grand wrote:
>
>> This why the Monte Carlo Barostat is crucial... I can't do much more for
>> traditional NTP - it needs more 64-bit oomph than NVE, twice as much in
>> fact, and that really hits consumeer GK104 and GK110 GPUs.
> Anyone know where we stand on this? Is the MC barostat running on the CPU
> pmemd code? (or in sander)?
>
> ...thx...dac
>
>
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--
Dr. Adrian E. Roitberg
Colonel Allan R. and Margaret G. Crow Term Professor.
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Wed Aug 07 2013 - 00:30:03 PDT
