<div dir="ltr">Hi,<div><br></div><div>I get 3 cp2k processes when I try this, plus the grep process. I also got the "[1]+ Stopped aprun -n 4 (etc.)" message again with this config, while the job keeps running. I actually had this same thing happen using another program yesterday, so it may just be something in the interactive mode on Titan, with multiple processes and the GPU, which I haven't noticed yet. I will do some more research. The jobs complete correctly, it seems, and so far, 10 steps of H2O-32 finishes in about 28 minutes on 1 node, and about 18 minutes on 2 nodes. I may need to tweak the number of processes I ask for, and the threading, etc. Any advice on this would be great.</div><div><br></div><div>Now, I was wondering about the maximal acceleration for cp2k. Does the use of libcusmm take the place of libsmm, or should I still rebuild with libsmm as well? Also, what about ELPA and the other optional libraries that increase performance? I really am mostly concerned with linear-scaling DFT for AIMD. But I am also concerned with dispersion corrections, so I don't know how well the two work together. Also, I did not build with libsci_acc, which I probably should do. Can you tell me everything that should be included in the build to get maximally-scaling DFT-MD?</div><div><br></div><div>Thanks so much,</div><div><br></div><div>Ada</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 14, 2017 at 1:44 AM, Andreas Glöss <span dir="ltr"><<a href="mailto:andreas...@gmail.com" target="_blank">andreas...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Ada,<br><br>Can't see any obvious mistake, and here at CSCS/PizDaint we only have pure SLURM (srun), so let's start systematic:<br><br>1) Swap the order of module load/unload, like this:<br><div><span style="font-family:courier new,monospace">module swap PrgEnv-pgi/5.2.82 PrgEnv-gnu<br></span><span style="font-family:courier new,monospace"><span style="font-family:courier new,monospace">module load fftw</span><br>module load cudatoolkit</span></div><div><span style="font-family:courier new,monospace"></span></div><div>, maybe there is a mistake in Cray's modules, and distclean & recompile CP2K.<br><br>2) Start an interactive session for just one node with:<br></div><span style="font-family:courier new,monospace">qsub -I -A stf006 -l nodes=1,walltime=00:40:00</span><br><br>3) Start CP2K using 4 MPI-Ranks and 1 OMP-Thread/Rank with:<br><div><span style="font-family:courier new,monospace">module swap PrgEnv-pgi/5.2.82 PrgEnv-gnu<br>module load cudatoolkit</span></div><div><span style="font-family:courier new,monospace">module load fftw</span></div><span style="font-family:courier new,monospace">export CRAY_CUDA_PROXY=1<br>export OMP_NUM_THREADS=1<br>aprun -n 4 /ccs/home/adaa/cp2k-titan-<wbr>gnu4.9.3/cp2k/exe/titan_gnu_<wbr>cuda/cp2k.psmp -i H2O-32.inp -o H2O-32.out<br></span><br>4) Use ps to determine the number of cp2k.psmp processes running (not aprun processes) with:<br><span style="font-family:courier new,monospace">ps -ef| grep cp2k.psmp</span><br><br>What's the outcome - 4 or more?<br><br>Best regards,<br>Andreas<br></div><div class="HOEnZb"><div class="h5">
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