Hi David, this is as good as it goes I guess, the HAMILT was speed up by ~30%, but it is not so noticeable, because it actually scales much better with the thread number than the rest (so it is actually running much faster than the other parts at 4 threads, therefore further improvements are not as much visible), it is more relevant at the k- point parallel scenarios.
Anyway best luck Pavel On Thu, 2021-11-25 at 09:58 +0100, David Holec wrote: > Hi Pavel, > > I have added now -DHAVE_LIBMVEC to the compiler options as you have > suggested (and removed it from the preprocessor flags). > > O Compiler options: -ffree-form -O2 -ftree-vectorize - > march=native -ffree-line-length-none -ffpe-summary=none - > DHAVE_LIBMVEC > P Preprocessor flags -DParallel > > > Here are the results of the test case: > > $ x lapw1 > STOP LAPW1 END > 109.094u 1.126s 0:29.41 374.7% 0+0k 0+37864io 0pf+0w > $ grep HORB *output1* > test_case.output1: TIME HAMILT (CPU) = 11.9, HNS = 15.2, > HORB = 0.0, DIAG = 82.4, SYNC = 0.0 > test_case.output1: TIME HAMILT (WALL) = 3.1, HNS = 4.4, > HORB = 0.0, DIAG = 21.2, SYNC = 0.0 > > > David > > --- > Dr David Holec > Computational Materials Science group > Department of Materials Science > Montanuniversität Leoben > > > > Franz-Josef-Strasse 18, A-8700 Leoben, Austria > tel. +43-(0)3842-4024211 > fax. +43-(0)3842-4024202 > materials.unileoben.ac.at > cms.unileoben.ac.at > ________________________________ > WHERE RESEARCH MEETS FUTURE > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
