[CP2K:9400] Re: running cuda-enabled cp2k on multiple nodes with aprun/HPC

[Andreas Glöss]

Dear Ada,

Can't see any obvious mistake, and here at CSCS/PizDaint we only have pure 
SLURM (srun), so let's start systematic:

1) Swap the order of module load/unload, like this:
module swap PrgEnv-pgi/5.2.82 PrgEnv-gnu
module load fftw
module load cudatoolkit
, maybe there is a mistake in Cray's modules, and distclean & recompile 
CP2K.

2) Start an interactive session for just one node with:
qsub -I -A stf006 -l nodes=1,walltime=00:40:00

3) Start CP2K using 4 MPI-Ranks and 1 OMP-Thread/Rank with:
module swap PrgEnv-pgi/5.2.82 PrgEnv-gnu
module load cudatoolkit
module load fftw
export CRAY_CUDA_PROXY=1
export OMP_NUM_THREADS=1
aprun -n 4 
/ccs/home/adaa/cp2k-titan-gnu4.9.3/cp2k/exe/titan_gnu_cuda/cp2k.psmp -i 
H2O-32.inp -o H2O-32.out

4) Use ps to determine the number of cp2k.psmp processes running (not aprun 
processes) with:
ps -ef| grep cp2k.psmp

What's the outcome - 4 or more?

Best regards,
Andreas
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