Re: [gmx-users] Running g_tune_pme on a BlueGene/Q cluster

2013-08-15 Thread Mark Abraham
export MPIRUN=$(which srun) should be all you need to help g_tune_pme to understand how to start an MPI calc. g_tune_pme runs in serial, but it needs to *call* srun. Mark On Thu, Aug 15, 2013 at 11:46 AM, Jernej Zidar wrote: > Hi, > I would like to determine the optimum number of PP/PME nodes

[gmx-users] Running g_tune_pme on a BlueGene/Q cluster

2013-08-15 Thread Jernej Zidar
Hi, I would like to determine the optimum number of PP/PME nodes to be used for my simulation. I found the tool g_tune_pme can be used. The cluster is a BlueGene/Q machine using SLUR as the scheduler. I tried using the following scirpt: !/bin/bash #SBATCH --time=1:00:00 #SBATCH --nodes=16 #SBAT