[gmx-users] Gromacs-GPU with an Nvidia GeForce GTX 580 error?

Matt Larson larsonmattr at gmail.com
Sun Oct 23 22:24:36 CEST 2011

I am having an error trying to use a compiled mdrun-gpu on my GPU setup here:

Fatal error:
The selected GPU (#0, GeForce GTX 580) is not supported by Gromacs!
Most probably you have a low-end GPU which would not perform well, or
new hardware that has not been tested with the current release. If you
still want to try using the device, use the force-device=yes option.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


 From what I can tell, the GTX 580 should be supported as of this
version of gromacs (4.5.5) - as it is listed in the supported cards.
I have openmm and CUDA libraries installed.

- Openmm passes the test with
- NVIDIA driver is NVIDIA-Linux-x86_64-270.41.19
(devdriver_4.0_linux_64_270.41.19.run patched with the
nvidia_kernel-3.0-rc1.patch to let it be installed on ubuntu 11.10).
- the NVIDIA_GPU_Computing_SDK examples run.

 I've also tried with the normal NVIDIA x86_64-280.13 driver, but same error.

 From the gromacs GPU page
(http://www.gromacs.org/Downloads/Installation_Instructions/GPUs) it
is clear that the GTX 580 has been run with gromacs.

 Should I use the "force-device" option to use GTX 580, or is there a
reason that gromacs doesn't think it has support for this GTX 580

 Thanks much,
  Matt Larson

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