As an addendum to what Peter said, "mpirun run_lapw" is totally wrong. Remove the mpirun.
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Thu, Oct 15, 2020, 03:35 Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Well, 99% cpu efficiency does not mean that you run efficiently, but my > estimat is that you run at least 2 times slower than what is possible. > > Anyway, please save the dayfile and compare the wall time of the > different parts with a different setup. > > At least now we know that you have 24 cores/node. So the lapw0/dstart > lines are perfectly ok. > > However, lapw1 you run on 3 mpi cores. This is "maximally inefficient". > This gives a division of your matrix into 3x1, but it should be as close > as possible to an even decomposition. So 4x4=16 or 8x8=64 cores is > optimal. With your 24 cores and 96 atom/cell I'd probably go for 12 > cores in mpi and 2-kparallel jobs per node: > > 1:x073:12 > 1:x082:12 > 1:x073:12 > 1:x082:12 > > Maybe one can even overload the nodes a bit using 16 instead of 12 > cores, but this could be dangerous on some machines because of your > admins might have forced cpu-binding, .... (You can even change the > .machines file (12-->16) "by hand" while your job is running (and maybe > change it back once you have seen whether timing is better or worse). > > In any case, compare the timeings in the dayfile in order to find the > optimal setup. > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!A8sB9-qFfbOGiCLPnA6iSE84ZZQy6mW4l0zuzz3NpWm1Wmn2GKqNPUMWg1UBjmQOGPID6g$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!A8sB9-qFfbOGiCLPnA6iSE84ZZQy6mW4l0zuzz3NpWm1Wmn2GKqNPUMWg1UBjmSyxhK3Ng$ >
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