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

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