[gmx-users] Gromacs + GPU: Problems running dppc example in ftp://ftp.gromacs.org/pub/benchmarks/gmxbench-3.0.tar.gz

Camilo Andrés Jimenez Cruz camilo.jimenezc at gmail.com
Thu Jan 27 07:17:48 CET 2011

Hi all!

I am trying to run the dppc example located in
ftp://ftp.gromacs.org/pub/benchmarks/gmxbench-3.0.tar.gz, with the gpu
version of gromacs, when  I run it I get

WARNING: OpenMM does not support leap-frog, will use velocity-verlet

Program mdrun_sg, VERSION 4.5.3
Source code file:
/usr/src/redhat/BUILD/gromacs-4.5.3/src/kernel/openmm_wrapper.cpp, line: 555

Fatal error:
OpenMM supports only the following methods for electrostatics: NoCutoff
(i.e. rcoulomb = rvdw = 0 ),Reaction-Field, Ewald or PME.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

but when I compare the mdp file with the examples in
for example), the integrator is the same

integrator          =  md

Camilo Andrés Jiménez Cruz
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