[gmx-users] GPU -simulation error -reg

[Justin Lemkul]

On 10/14/12 8:01 AM, venkatesh s wrote:
> Respected Gromacs People's,
>               system Containing protein+peptide  ( Normally i use the
> lysosome tutorial md.mdp (only i change the nanosecond) )
>
>   mdrun-gpu -v -deffnm  md_0_1
>
> while running this i got fatal error like this (Following)
>
> ------------------------------------------------------
> Getting Loaded...
> Reading file md_0_1.tpr, VERSION 4.5.5 (single precision)
> Loaded with Money
>
>
> WARNING: OpenMM does not support leap-frog, will use velocity-verlet
> integrator.
>
>
> WARNING: OpenMM supports only Andersen thermostat with the
> md/md-vv/md-vv-avek integrators.
>
>
> -------------------------------------------------------
> Program mdrun-gpu, VERSION 4.5.5
> Source code file:
> /opt/softwares/compile/gromacs-4.5.5/src/kernel/openmm_wrapper.cpp, line:
> 580
>
> Fatal error:
> OpenMM does not support multiple temperature coupling groups.
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
>
> Kindly provide prompt answer

The error message is fairly self-explanatory.  You are using multiple 
temperature coupling groups (tc-grps in the .mdp file).  You can't do that when 
running on GPU.  Set tc-grps = System.

-Justin

-- 
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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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