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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}'