Dear Wien2k users, I’ve recently encountered a strange situation in parallel execution of Wien2k (version 19). Normally I run wien2k jobs using OpenMP and they works without any trouble. But recently there has been a project that I need to run wien2k using k-point parallelization, and I am having a trouble that I couldn’t solve.
Issue: • When running wien2k using k-point parallelization (with the -p option in run_lapw and .machines file), the job suspends at the lapw1 stage and does not produce any lapw1 output (such as case.vector_* files) or error messages. • Terminating the job and running the command “x lapw1 -p” reproduces the symptom. Checking active processes in the compute node while the “x lapw1 -p” command is on does now show any lapw1 jobs running, except the signature of suspended lapw1para script. • Removing the -p option and running in serial or using OpenMP multithreads work totally OK. Further info. on my system: • Wien2k version: 19.1 (also unofficially tried with version 23, the same problem persists) • System: Ubuntu 20.04 LTS • Compiler, math library: Intel oneapi 2023 version, with intel icc, ifort, mpiifort, and MKL (lapack, blacs, scalapack). • FFTW: FFTW3, compiled using intel compilers from source (ver. 3.3.8) • MPI: Intel MPI included in the Intel oneapi package, and with MPI_REMOTE = 0 • Tried both using / not using mpi parallelization. The same lapw1 suspension persists. My .machines file looks like below (for a 4 core test job): ---- granularity:1 1:localhost 1:localhost 1:localhost 1:localhost extrafine:1 ---- I checked that, after running x lapw1 -p, a list of case.klist_* files and lapw1_*.def files are created in the working directory (and also “.machine* files). Running each of k-divided case using lapw1 (for example, using commands like “lapw1 lapw1_1.def”) works fine and creates case.vector_* files correctly. Strangely, actual "x lapw1 -p" (or “lapw1para_lapw lapw1.def”) does not enter the lapw1-running stage and suspends somewhere before that. Because this suspension does not create any error or other messages, I have no idea on how to solve this issue. Currently what I tried are as follows: • Recompiling wien2k without any mpi-related options (which means, even with setting MPI_REMOTE to be 1) • Tuning DELAY and SLEEPY in lapw1para • Running the parallel job on a local storage (not on a NFS storage) • As mentioned above, using newer wien2k version 23 (just as a test purpose! I am not producing any scientific results with that) • Removing fftw3. But this should not matter, because lapw1 does not seem to use fftw which all were not successful in rectifying the issue. I tried searching the previous wien2k mailing list, I might missed, but I couldn’t find any issue similar to mine. Any of your comments will be highly appreciated! Best regards, Heung-Sik --- Heung-Sik Kim Assistant Professor Department of Physics Kangwon National University email: heungsi...@kangwon.ac.kr https://sites.google.com/view/heungsikim/
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