[gmx-users] Running Multiple simulation in single PC.

[Kutzner, Carsten]

> On 30 Apr 2015, at 04:14, 라지브간디 <rajiv at kaist.ac.kr> wrote:
> 
> Dear Carsten,
> 
> 
> Thank you for suggestion.
> 
> 
> Should i need to compile with OpenMP even if i dont use cluster nodes? As i said its a single PC with 16 CPU and 1 GPU.
It makes sense if you want to use all 16 cores together with a GPU.
By the way, threading never hurts, so I would always compile it in
even if I don’t use it in all cases.

> 
> 
> Also, i have a another system where it has 8 CPU. how can i run multiple simulation in only cpu content PC?
mdrun -ntomp 8 …

Carsten


> 
> Appreciated for your suggestion. Thanks a lot.
> 
>> On 29 Apr 2015, at 10:59, RJ <rajiv at kaist.ac.kr> wrote: 
>> 
>> Dear all, 
>> 
>> 
>> I have a 64 bit PC with 16 processor with GTX460 gpu and wants to run multiple simulation. 
>> 
>> 
>> One simulation takes (~120 aa length) for 100ns about 4-5 days, whereas when i subject same protein into 100ns, it shows it will take over a month to finish. 
>> 
>> 
>> Is that any command that can use the cpu and gbu parallel? Thanks for your suggestion. 
> See 
> 
> http://www.gromacs.org/GPU_acceleration 
> 
> Compile with CUDA and OpenMP support, then mdrun will take care of the rest. 
> 
> Carsten 
> 
> 
> -- 
> 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.

--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/grubmueller/kutzner
http://www.mpibpc.mpg.de/grubmueller/sppexa