I am doing a band structure calculation, which is able to finish just fine, but the run crashes while the WFK file is being written. The error is a segmentation fault and thus it is unclear what might have occured. I was wondering if anyone would have any insight on this matter. Is the allocated memory simply just not high enough? I am using 224 CPUs with 16 G of memory per CPU.
Try iomode 3, and check if your compilation is correctly using mpiio - if not then it needs all of the wfk in the mother node memory at once, which will explode
PS: did you add fftw-threads on purpose? I would use the normal non threaded one to test. You also mix oneapi compilers with “legacy” ones, which is strange.
Anyhow nothing looks fundamentally wrong and the crash happens on mpiio output of the wavefunction band blocks in …/src/51_manage_mpi/m_wffile.F90
npband 2 npspkpt 112 should be fine, you might try without the npband 2, so with fewer cores and more memory per core (5gb should be enough?)