Re: [AMBER] amber12 (pmemd.cuda) on GeForce GTX 580 ?

From: Robert Crovella <>
Date: Fri, 19 Oct 2012 06:50:05 -0700

It probably is relevant. You should be able to "see" the GPU using lspci and also using a command which installs with the NVIDIA GPU driver:

nvidia-smi -a

The above command should report data on the installed GPUs. If those methods do not indicate the presence of the GTX580, then there is something amiss with it or with how it is installed in the system.

Did you install the GTX580 card yourself, or is this system maintained by somebody else?
If you have access to the system, you may want to power-cycle the system, and check the results of lspci and/or nvidia-smi after rebooting.

-----Original Message-----
From: Tomasz Borowski []
Sent: Friday, October 19, 2012 3:14 AM
Subject: [AMBER] amber12 (pmemd.cuda) on GeForce GTX 580 ?

Dear Amber users,

I have a problem with getting pmemd.cuda working on GeForce GTX 580 card.

With all the patches currently available applied to the code it compiles with no problems (gnu compiler, open suse 11.2, no MKL libs). During tests roughly half of the tests fail. However, the same binary code runs with no problems on another machine where I have GeForce GTX 285. The same driver and CUDA toolkit installed on the two machines. Does it mean the GTX 580 is faulty ?

Maybe it could be of relevance, on the machine with GTX 580 I cannot get the info on the graphics card with the usual command:
lspci | grep VGA

could you, please, help ?

all the best,
Tomasz Borowski
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Received on Fri Oct 19 2012 - 07:00:03 PDT
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