[gmx-users] GPU -simulation error -reg

venkatesh s svenkateshbioinformatics at gmail.com
Sun Oct 14 14:01:21 CEST 2012

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

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:

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
Thank You !


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