[gmx-users] mdrun on GPU

[susanta haldar]

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.