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
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