This is partly correct. Minimization is best done on the CPU using PMEMD. However equilibration should be fine to run on the GPU unless you have a really strained system that minimization did not clean up.
> On Oct 27, 2017, at 10:05, Elvis Martis <elvis.martis.bcp.edu.in> wrote:
>
> Hi,
> It is not recommended to run minimizations and Equilibrations using CUDA because for speedup reasons many warning messages are not suppressed. So any large forces on the system will only worsen.
> Therefore, for minimizations and equilibrations, it's highly recommended to use CPU (sander.MPI or pmemd.MPI).
>
> Best Regards
> Elvis Martis
> Mumbai, INDIA.
>
> ________________________________________
> From: Suchetana Gupta <tutulg.gmail.com>
> Sent: 27 October 2017 18:22
> To: amber.ambermd.org
> Subject: [AMBER] Use of pmemd for minimisation and equilibration
>
> Hi
> I was wondering if it is okay to run minimisation and equlibration steps
> using pmemd.cuda. The same input that I use with sander.MPI runs here too,
> but what is the difference in results? The time gain is tremendous.
> Thanks in advance
> Suchetana Gupta
> IIT Madars
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Received on Fri Oct 27 2017 - 08:30:04 PDT
