large water system calculation with cp2k
Phil G.
phil... at aol.com
Wed Sep 14 09:20:12 UTC 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
export OMP_NUM_THREADS=4
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,
Phil
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