[gmx-users] Need help troubleshooting an mdrun-gpu error message!

[Szilárd Páll]

Hi,

There are two things you should test:

a) Does your NVIDIA driver + CUDA setup work? Try to run a different
CUDA-based program, e.g. you can get the CUDA SDK and compile one of
the simple programs like deviceQuery or bandwidthTest.

b) If the above works, try to compile OpenMM from source with the same
CUDA version as the one used when compiling Gromacs.

Let me know if you succeed!

Cheers,
--
Szilárd



On Tue, Jan 25, 2011 at 3:49 AM, Solomon Berman <smberman at bu.edu> wrote:
> Hello friends,
> I have installed mdrun-gpu v. 4.5.3 without incident on my group's computer
> with a suitable GPU.  The computer uses a Linux OS.  CUDA and OpenMM are
> installed in the usual places.  I created the topol.tpr file with grompp v.
> 4.5.3, also without incident.  When I run ./mdrun-gpu -v, the following
> error message is produced:
> Program mdrun-gpu, VERSION 4.5.3
> Source code file:
> /home/smberman/sourcecode/gromacs-4.5.3/src/kernel/openmm_wrapper.cpp, line:
> 1259
> Fatal error:
> The requested platform "CUDA" could not be found.
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
> I have the following in my .bash_profile:
> export PATH=~/bin:~/usr/bin:~/usr/local/bin:/usr/local/cuda/bin:$PATH:.
> LD_LIBRARY_PATH="/usr/local/openmm/lib:/usr/local/cuda/lib"
> export LD_LIBRARY_PATH
> I have run the available tests that came with the OpenMM library, and the
> CUDA tests pass.
> Could someone please explain what this error means and the appropriate way
> to remedy it?  Thank you!!
> Best,
> Solomon Berman
> Chemistry Department
> Boston University
>
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