Run instructions for CP2K. 2013-08-13 : ntell@iasa.gr After build of hybrid MPI/OMP CP2K you have an executable called cp2k.psmp. You can try any combination of TASKSPERNODE/THREADSPERTASK. The input file is H2O-1024.inp for tier-1 and input_bulk_HFX_3.inp for tier-0 systems. For tier-1 systems the best performance is usually obtained with pure MPI, while for tier-0 systems the best performance is obtained using 1 MPI task per node with the number of threads/MPI_Task being equal to the number of cores/node. Tier-0 case requires a converged wavefunction file, that can be obtained running with any number of cores, 1024-2048 cores are suggested : WRAPPER WRAPPER_OPTIONS PATH_TO_cp2k.psmp -i input_bulk_B88_3.inp -o input_bulk_B88_3.log When this run finish, mv the saved restart file LiH_bulk_3-RESTART.wfn to B88.wfn The general way to run is : WRAPPER WRAPPER_OPTIONS PATH_TO_cp2k.psmp -i inputfile -o logile WRAPPER and WRAPPER_OPTIONS depend on system, batch system etc. Few common pairs are : CRAY : aprun -n TASKS -N NODES -d THREADSPERTASK Curie : ccc_mrun with no options - obtained from batch system Juqueen : runjob --np TASKS --ranks-per-node TASKSPERNOD --exp-env OMP_NUM_THREADS Slurm : srun with no options, obtained from slurm if the variables below are set. #SBATCH --nodes=NODES #SBATCH --ntasks-per-node=TASKSPERNODE #SBATCH --cpus-per-task=THREADSPERTASK The run walltime is reported near the end of logfile : grep ^\ CP2K\^ logile | tail -1 | awk -F ' ' '{print $7}'