Hi, I can confirm the problem, thank you very much for the report.
It seems that my previous fix, posted on 18.June 23, only partially fixed the problem (probably just for one atom).
Please use the attached l2main.F for all lapw2_mpi calculations with the -tau switch (mBJ or meta-GGAs).
Follow the instructions in https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22567.html Serial (non-mpi) calculations were not affected. Best regards Peter Blaha Am 23.08.2023 um 12:17 schrieb Sergeev Gregory:
Dear prof,I am user of Wien2k (Reg. ID: WIEN2k-2530). I tried to perform mbj calculations (last 23.2 version of Wien2k), and I found that lapw2(c)_mpi doesn’t work (crash) with -tau option.I found that you did fix for solve this problem at wien2k mail list (new file l2main.F). But after recompiling lapw2(c)_mpi with this file, my calculations hang after start lapw2.Can you help to solve this issue? Thank you. * Gregory
-- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at -------------------------------------------------------------------------
l2main.F.gz
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