I'm CCing the list back as the crash was now diagnosed to a likely MKL problem, see below for more details. > > > > So just to be clear, explicitly setting OMP_STACKSIZE=1g does not > > help > > to solve the issue? > > > > > Right! OMP_STACKSIZE=1g with OMP_NUM_THREADS=4 does not solve the > problem! > > > > > The problem is that the OpenMP code in lapwso is very simple, so I'm > > having problems seeing how it could be causing the problems. > > > > Could you also try to see what happens if run with: > > OMP_NUM_THREADS=1 > > MKL_NUM_THREADS=4 > > > > > It does not work with these values, but I checked and it works > reverting them: > OMP_NUM_THREADS=4 > MKL_NUM_THREADS=1
This was very helpfull and IMO points to a problem with MKL instead of Wien2k. Unfortunatelly setting MKL_NUM_THREADS=1 globally will reduce the OpenMP performance, mostly in lapw1 but also at other places. So if you want to keep the OpenMP BLAS/lapack level parallelism you have to either find some MKL version that works (if you do please report it here), link with OpenBLAS (using it for lapwso is enough) or create a simple wrapper that sets the MKL_NUM_THREADS=1 just for lapwso, i.e., rename lapwso binary in WIENROOT to lapwso_bin and create new lapwso file there with: #!/bin/bash MKL_NUM_THREADS=1 lapwso_bin $1 and set it to executable with chmod +x lapwso. Or maybe MKL has a non-OpenMP version which you could link with just lapwso and use standard one in other parts, but dunno, I mostly use OpenBLAS. If you need some further help, let me know. Reporting the issue to intel could be also nice, however I never had any real luck there and it is also a bit problematic as you can't provide testcase due to Wien2k being proprietary code... Best regards Pavel > > > > > This should disable the Wien2k-specific OpenMP parallelism but still > > keep the rest of paralellism at the BLAS/lapack level. > > > > > So, perhaps, the problem is related to MKL! > > > > > Another option is that something is going wrong before lapwso and the > > lapwso crash is just the symptom. What happens if you run everything > > up > > to lapwso without OpenMP (OMP_NUM_THREADS=1) and than enable it just > > for lapwso? > > > > > If I run lapw0 and lapw1 with OMP_NUM_THREADS=4 and then change it to 1 > just before lapwso, it works. > If I do the opposite, starting with OMP_NUM_THREADS=1 and then change > it to 4 just before lapwso, it does not work. > So I believe that the problem is really at lapwso. > > If you need more information, please, let me know! > All the best, > Luis _______________________________________________ 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
