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 #SBATCH --ntasks-per-node=16 #SBATCH -J "tune" #SBATCH -o "tuning.out" #SBATCH -p "normal" file=my_tpr_file source /home/ihpczidj/scratch/gromacs-4.6.3-bgq/bin/GMXRC export MDRUN="/home/ihpczidj/scratch/gromacs-4.6.3-bgq/bin/mdrun" srun g_tune_pme -np 256 -s "$file" -steps 1000 -ntpr 1
- - - - But it didn't work: Program g_tune_pme, VERSION 4.6.3 Source code file: /home/ihpczidj/scratch/gromacs-4.6.3/src/tools/gmx_tune_pme.c, line: 665 Fatal error: Output from test run could not be found. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors Any suggestions? I'm trying to find the location of the 'srun' wrapper but I'm unable to find it. Thanks, Jernej -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
