[gmx-users] Gromacs on GPU

[Mohsen Ramezanpour]

Thanks Stephane,

Sure, but how if I am in the middle of simulation and must switch to GPU?

I have 50 systems each around 100 ns, but I need 500 ns of each. :-)

What would you suggest in this case?

Cheers,
Mohsen

On Fri, Jun 16, 2017 at 12:20 PM, Téletchéa Stéphane <
stephane.teletchea at univ-nantes.fr> wrote:

> Le 16/06/2017 à 20:07, Mohsen Ramezanpour a écrit :
>
>> Thanks Justin.
>>
>> So, can we say that simulation on CPU and GPU (as far as we use the same
>> version of Gromacs) are compatible?
>>
>> If yes, is that okay to continue a simulation which was done with CPU (say
>> till 100 ns) to 500 ns (using GPU)?
>> Or I should start from t=0 with GPU?
>>
>> It is important for my case as the allocations on supercomputers change
>> from CPU to GPU. So, not sure if I should start all again or it is fine to
>> continue.
>>
>> Cheers
>>
>
> Dear Moshen,
>
> What I'm doing daily is using my "small" workstation with CPU then
> continue once equilibration and primary production has worked well.
>
> Go for GPU for a boost in performance (big) once the primary steps are ok
> :-)
>
> Best,
>
> Stéphane
>
> --
> Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein
> Design In Silico
> UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322
> Nantes cedex 03, France
> Tél : +33 251 125 636 / Fax : +33 251 125 632
> http://www.ufip.univ-nantes.fr/ - http://www.steletch.org
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support
> /Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>



-- 
*Rewards work better than punishment ...*