The message states the issue. You are requesting both mpi & omp in lapw1 but either or both your openmpi and elpa have not been compiled for this.
Modules are not a Wien2k issue, you will have to see what versions you have available, and maybe ask your sysadmin. It is a warning, lapw1 should still have run. --- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Wed, Jun 28, 2023, 16:06 Ilias Miroslav, doc. RNDr., PhD. < miroslav.il...@umb.sk> wrote: > > Hello, > > with parallel wien2k - here lapw1 - I am getting the warning below. At > that machine, we are using spack modules, > https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/lxir127_bash_wien2k_gnu_openmpi_openblas.01/ > , both openmpi and elpa are loaded... > > The logfile > https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/lxir127_bash_wien2k_gnu_openmpi_openblas.01_logfile_unfinished > > > Maybe some ill interactions between modules ? > > milias 18493 14653 0 22:56 pts/0 00:00:00 /bin/tcsh -f > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/x > lapw1 -p -c > milias 18515 18493 1 22:56 pts/0 00:00:00 /bin/tcsh -f > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1cpara > -c lapw1.def > milias 18633 18515 0 22:56 pts/0 00:00:00 /bin/tcsh -f > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1cpara > -c lapw1.def > milias 18636 18633 0 22:56 pts/0 00:00:00 mpirun -np 8 -machinefile > .machine1 > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1c_mpi > lapw1_1.def > milias 18640 18636 99 22:56 pts/0 00:00:22 > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1c_mpi > lapw1_1.def > milias 18641 18636 99 22:56 pts/0 00:00:22 > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1c_mpi > lapw1_1.def > milias 18642 18636 99 22:56 pts/0 00:00:22 > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1c_mpi > lapw1_1.def > milias 18643 18636 99 22:56 pts/0 00:00:22 > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1c_mpi > lapw1_1.def > milias 18644 18636 99 22:56 pts/0 00:00:22 > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1c_mpi > lapw1_1.def > milias 18645 18636 99 22:56 pts/0 00:00:22 > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1c_mpi > lapw1_1.def > milias 18646 18636 99 22:56 pts/0 00:00:22 > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1c_mpi > lapw1_1.def > milias 18648 18636 99 22:56 pts/0 00:00:22 > /data.local1/milias/software/wien2k/WIEN2k_23.2/gnu_openmpi_openblas/lapw1c_mpi > lapw1_1.def > > > WARNING elpa_setup: MPI threading level MPI_THREAD_SERALIZED or > MPI_THREAD_MULTIPLE required but your implementation does not support this! > The number of OpenMP threads > within ELPA will be limited to 1 > WARNING elpa_setup: MPI threading level MPI_THREAD_SERALIZED or > MPI_THREAD_MULTIPLE required but your implementation does not support this! > The number of OpenMP threads > within ELPA will be limited to 1 > > > _______________________________________________ > 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 >
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