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

[Camilo Andrés Jimenez Cruz]

Sorry, abrupt sending,

the coulombtype is the same

coulombtype         =  cut-off

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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