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