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

Solomon Berman smberman at bu.edu
Tue Jan 25 03:49:37 CET 2011

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:.


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!!


Solomon Berman
Chemistry Department
Boston University

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