Re: [gmx-users] problems for GPU simulations

2013-02-08 Thread Albert
Hi: thanks for kind comments. It works fine now after I recompiled Gromacs carefully. best Albert On 02/08/2013 03:43 AM, Szilárd Páll wrote: Hi, If you have two GTX 590-s four devices should show up in nvidia-smi and mdrun should also show four devices detected. As nvidia-smi shows only tw

Re: [gmx-users] problems for GPU simulations

2013-02-07 Thread Szilárd Páll
Hi, If you have two GTX 590-s four devices should show up in nvidia-smi and mdrun should also show four devices detected. As nvidia-smi shows only two GPUs means that one of your cards is not functioning properly. You can try to check what GPU devices does you operating system "see" independently

Re: [gmx-users] problems for GPU simulations

2013-02-07 Thread Albert
On 02/07/2013 01:34 PM, Szilárd Páll wrote: Please make sure that nvididia-smi or the deviceQuery SDK tool show all four GPUs. If that is the case and mdrun still shows only two, please file a bug report with you OS info and a log file attached. Cheers, -- Szilárd no, it showed two. I don't kn

Re: [gmx-users] problems for GPU simulations

2013-02-07 Thread Szilárd Páll
On Thu, Feb 7, 2013 at 10:16 AM, Albert wrote: > Hello: > > I got a workstation with two GTX590 which have two core for each GPU. I > can submit gromacs GPU jobs with command: > > mpirun -np 4 mdrun . > > with such running, I can get 26ns/day for Gromacs-4.6 beta version. > > However, I fou

RE: [gmx-users] problems for GPU simulations

2013-02-07 Thread Berk Hess
etter from 4.6-beta to 4.6, not worse. Cheers, Berk > Date: Thu, 7 Feb 2013 13:28:55 +0300 > Subject: Re: [gmx-users] problems for GPU simulations > From: jmsstarli...@gmail.com > To: gmx-users@gromacs.org > > Albert, > > thanks for

Re: [gmx-users] problems for GPU simulations

2013-02-07 Thread Albert
On 02/07/2013 11:28 AM, James Starlight wrote: 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)? it is something around 55,000 atoms with explicit membrane. I am using Slipids F

Re: [gmx-users] problems for GPU simulations

2013-02-07 Thread James Starlight
Albert, 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 o

Re: [gmx-users] problems for GPU simulations

2013-02-07 Thread Albert
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,

Re: [gmx-users] problems for GPU simulations

2013-02-07 Thread James Starlight
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? 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 simulati