Hi, it seems to me that you are using different MPI libraries for WIEN2k and your ScaLAPACK. Have you tried using the same library that was used to compile ScaLAPACK for WIEN2k as well?
Regarding "kicking out" all Intel stuff, that is definitely not necessary. We recently switched to openMPI, but used Intel compilers to install it and that works perfectly fine. Regards, Thomas ________________________________________ Von: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> im Auftrag von Artem Tarasov <artem.tara...@spbu.ru> Gesendet: Donnerstag, 27. August 2020 02:30 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Compiling WIEN2k with AOCL for AMD processors Dear WIEN2k users, Recently I have found that Intel's MKL library runs a hardware check, and by default will prevent the AVX2 unit on AMD processors from functioning. If it finds AMD processor then it will follow a code path that only optimizes to the old (ancient) SSE2 instruction level i.e it doesn't take advantage of the performance features on AMD and the performance will be several times slower than it "need" to be. Has anyone tried to compile Wien2k with AOCL (AMD Optimizing CPU Libraries)? I have difficulties with using AMD ScaLAPACK libraries in the make file of the lapw1 module. I get error: “libmpi.so.40, needed by /home/ryzen/amd/aocl/2.2/lib/libscalapack.so, may conflict with libmpi.so.12” So, I’m not sure about my choice of compilers and flags for using AMD libraries. I suppose that I just need to fully refuse using all components of Intel Parallel Studio and instead them by the gcc+gfortran+OpenMPI (or MPICH) combination. If someone use such compilation of Wien2k and could share information about compilers and flags used it would be very helpful for me. Also, I would like to know about the possibility of replacing BLACS libraries by AMD BLIS. Best regards, Artem Tarasov Department of Solid State Electronics Saint Petersburg University _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html