From: Maxime Boissonneault (maxime.boissonneault_at_calculquebec.ca)
Date: Tue Aug 19 2014 - 11:14:31 CDT
That will increase the total run time, but why would it change the
number of seconds per step ?
Maxime Boissonneault
Le 2014-08-19 12:10, Phil Greer a écrit :
> In the apoa1.namd file edit the numsteps parameter to 10000 or higher.
>
> -Phil Greer
>
> On Aug 19, 2014, at 11:48 AM, Maxime Boissonneault <maxime.boissonneault_at_calculquebec.ca> wrote:
>
>> Hi,
>> I am running the apoa1 benchmark on our GPU cluster. Each node has 8 GPUs and 20 cores. I am compiling Namd with MPI and SMP support. It seems I reach a limit of about ~0.01s/step with one node, and cannot go quicker with more than one node.
>>
>> Is there a larger benchmark out there that would scale better on this type of system ?
>>
>> Thanks,
>>
>> --
>> ---------------------------------
>> Maxime Boissonneault
>> Analyste de calcul - Calcul Québec, Université Laval
>> Ph. D. en physique
>>
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