when calculating an 2D heterostack (for BSE, converging k-points), I came across instabilities of the intel-mkl (2019) linked with qe and yambo:
In DFT (QE), when increasing the k-point density from 12x12x1 to 18x18x1 (hexagonal unit cell), I had to change the parallelization strategy in QE in order to avoid segfaults (running qe with mpirun pw.x -nk 2, which means two pools of processors for k-point parallelization).
Independent on the k-point density - also for the 12x12x1 - I found a segfault when yambo was reading the last part of the wavefunction on the first processor:
Code: Select all
*** Process received signal *** Signal: Segmentation fault (11) Signal code: Address not mapped (1) Failing at address: 0x13787 [ 0] /usr/lib64/libpthread.so.0(+0xf5e0)[0x7f1d77d065e0] [ 1] /beegfs-home/modules/intelmkl/compilers_and_libraries_2019/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so(cdotc+0xba)[0x7f1d7f1eaeda]
So my question is what to do in order to get yambo running performantly with the mkl. From the QE experience, I also modified the parallelization strategy in yambo - without success. Is there any idea on this? May this be a compilation issue?
Thank you very much!
P.S. Some i/o on the 6.4.1. run in the appendix