[gmx-users] Simulation on multi nodes performance

[Alexandr Nasedkin]

On 27/11/2017 07:21, Ali Ahmed wrote:Hello GMX users
> I'm trying to do simulations on multi nodes so I used  8 nodes (128
> processors). AS I see there is no difference between 1 node and 8 nodes.
Check the log file showing how many nodes you use, look for a line as in 
template:
Running on 2 nodes with total 40 cores, 40 logical cores
>
> I used these commands:
>
> -------
>
> load apps/gromacs-2016
>
> load apps/openmpi-2.1.1
>
> gmx grompp -f EMZ.mdp -c BOX.gro -p TOP.top -o EMZ.tpr
>
> mpirun -np 128 mdrun_mpi -v -deffnm EMZ
>
> --------
>
> I'm kind of confused about the right commands
I use gmx mdrun_mpi instead of mdrun_mpi: all depends on how your 
gromacs is installed.
>
> Any comment will be helpful
>
> Thanks in advance
>
> Ali
-Alex