large water system calculation with cp2k

Phil G. phil... at
Wed Sep 14 11:20:12 CEST 2016

Dear Samuel,

thank you for your reply. 

about the memory:
Yes, it is possible to run the code on more nodes and the supercomputer has 
different partitions which belong to several institutes and our partition 
contains 180 nodes with 12 cores each. But for my project, I have reserved 
/ allocated a certain amount of CPU times and therefore I would like to 
check first small simulations (how many steps per day and how efficient the 
simulation was run) before I start large simulations.
I am not sure how to write a SLURM code to use one rank per node. Should 
the code look like or should I define OMP_NUM_THREADS and ntasks 
differently ? :

#SBATCH --nodes=16
#SBATCH --tasks-per-node=12
#SBATCH --cpus-per-task=1 
#SBATCH --mem-per-cpu=3000M

echo Starting Program
module load cp2k
module load bullxmpi
srun --ntasks 192 cp2k.popt input.inp
echo Finished Program

linear scaling:
Here is the newly updated input file. Should the part under the section 
&SCF be different (make it shorter) or does the dioganlization process in 
SCF influence the linear scaling method negatively? I mean, if the linear 
scaling SCF is running then the (conventional) SCF works simultaneously, 
doesn't it? Otherwise I can delete most entries under this section. What do 
you think?

Kind regards,

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