[gmx-users] problems for GPU simulations

Albert mailmd2011 at gmail.com
Thu Feb 7 11:21:43 CET 2013

On 02/07/2013 11:03 AM, James Starlight wrote:
> Hi Albert!
> As I understood your correctly you have run simulations with your 2
> GPU cards on Gromacs-beta but could not do it with final version
> havent it?
not really. both versions could run with GPU. The 4.6 beta recognize my 
number of GPU as  4, but final version as 2. And the efficiency for beta 
is double comparing with final version.

> Could you tell me how you installed both GPU in your work-station?
> Have you used SLI ? ( I've heard that gromacs is not suported the
> simulation in multi-GPU regime so I'll be very happy if it's not true
> :))
both GPU version were compiled with the same command:

cmake .. -DGMX_MPI=ON -DCMAKE_CXX_COMPILER=/soft/openmpi-1.4.3/bin/mpiCC 
-DCMAKE_INSTALL_PREFIX=/soft/gromacs4.6beta3 -DGMX_GPU=OFF 

I don't think I used SLI

> Also could you tell me about configuration of your workstation in more
> detailes ? ( what cpu and mb you  use ? )
there are 16 GB for the memory,  I've got intel I7-960 for the 
workstation. I don't specify how many core should be used, but both 
cases occupy full CPU resources automatically.

> James

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