[gmx-users] mdrun-gpu error message on Gromacs 4.5.5

[Justin Lemkul]

On 5/6/13 9:39 PM, Andrew DeYoung wrote:
> Hi,
>
> I am running mdrun-gpu on Gromacs 4.5.5 (with OpenMM).  This is my first
> time using a GPU.  I get the following error message when attempting to run
> mdrun-gpu with my .tpr file:
>
> -------------------------------------------------------
> Program mdrun-gpu, VERSION 4.5.5
> Source code file:
> /usr/local/src/gromacs-4.5.5/src/kernel/openmm_wrapper.cpp, line: 1365
>
> Fatal error:
> OpenMM exception caught while initializating: getPropertyValue: Illegal
> property name
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> I get this error when calling with:
>
> mdrun-gpu -s topol.tpr
>
> and with:
>
> mdrun-gpu -device
> "OpenMM:platform=Cuda,memtest=15,deviceid=0,force-device=no" -s topol.tpr
>
> I can't seem to find this particular error message in the documentation or
> previously discussed on this mailing list.  Does this error message suggest
> that I am calling mdrun-gpu incorrectly, or that OpenMM is improperly
> installed?
>

It looks to be a rather generic OpenMM error message, which unfortunately isn't 
very helpful.  I got lots of those, along with random failures, that led me to 
abandon using OpenMM within Gromacs.  Support for OpenMM in Gromacs is limited 
at best, as OpenMM is being deprecated.  Is there any reason you're not using 
the native GPU support from 4.6.1?  The only reason to try to use OpenMM is for 
GPU-accelerated implicit solvent simulations, so if that's what you're doing I 
can understand.  Otherwise, use 4.6.1.

-Justin

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================