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

[Carsten Kutzner]

Hi Camilo,

On Jan 27, 2011, at 7:19 AM, Camilo Andrés Jimenez Cruz wrote:

> Sorry, abrupt sending,
> 
> the coulombtype is the same
> 
> coulombtype         =  cut-off
Is your cut-off actually 0.0 then?

Carsten

> 
> and constraints         =  all-bonds is the same. Any idea?
> 
> 2011/1/27 Camilo Andrés Jimenez Cruz <camilo.jimenezc at gmail.com>
> 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 integrator.
> 
> 
> -------------------------------------------------------
> 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 http://www.gromacs.org/Downloads/Installation_Instructions/Gromacs_on_GPUs (impl_1nm, for example), the integrator is the same
> 
> integrator          =  md
> 
> -- 
> Camilo Andrés Jiménez Cruz
> 
> 
> 
> 
> -- 
> Camilo Andrés Jiménez Cruz
> 
> -- 
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