[gmx-users] problems for GPU simulations
jmsstarlight at gmail.com
Thu Feb 7 11:28:55 CET 2013
thanks for information!
So now it's only intresting to my how I should install multi-GPU's on
my system to obtain best compatibility with gromacs.
Also could you tell me what your system has performance (in gflops)
and what system you have simulated on it (average atom number,
presence of explicit membrane etc)?
Thank you for help again,
2013/2/7 Albert <mailmd2011 at gmail.com>:
> 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
> -DBUILD_SHARED_LIBS=OFF -DCMAKE_PREFIX_PATH=/soft/fftw-3.3.3
> 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.
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