[gmx-users] mdrun on GPU

[Mark Abraham]

Hi,

Please get a non-PLUMED version working first. When you report a command
line, please copy and paste it, rather than type it out and make typos.
Probably you are running a version of GROMACS that was compiled to run on a
different kind of node, but you need to find out what kinds of nodes your
cluster has in it to evaluate that guess.

Mark

On Fri, Aug 12, 2016 at 4:54 PM susanta haldar <susantahaldar at gmail.com>
wrote:

> hi users,
>
> I am trying to run a simulation in a 16 core node having 2 GPUs build
> inside and I am using the following command --
>
> gmx_omp_mpi_gpu mdrun -ntmpi 2 -ntopm 8 -s *.tpr .......
>
> and I am getting the following error-
>  q/var/spool/sge/default/p01/job_scripts/5226: line 30: 25864 Illegal
> instruction     (core dumped) ${GMXBIN}/gmx_omp_mpi_gpu mdrun -ntmpi
> ${NUM_GPUS} -ntomp ${OMP_NUM_THREADS} -s topol.tpr -deffnm LEMU04-funnel
> -plumed plumed.dat
>
> any suggestion is appreciated.
>
> thanks in advance.
>
>
> --
> Susanta Haldar
> Institute of Organic Chemistry and Biochemistry
> Academy of Sciences of the Czech Republic.
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