Re: [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 
> 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
> 
> -- 
> gmx-users mailing listgmx-users@gromacs.org
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[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 

> 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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