Hello, I'm using QE 6.5 build with Intel 2020 compilers and ELPA library. I am seeing a weird MPI crash when running head.x (while every other code in QE seems to run just fine!). I would be very grateful if someone could point me in the right direction. Abort(873024773) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Comm_size: Invalid communicator, error stack: PMPI_Comm_size(110): MPI_Comm_size(comm=0x0, size=0x7ffdd7d69e50) failed PMPI_Comm_size(67).: Invalid communicator Error condition encountered during test: exit status = 5
When using QE 6.5 built with GCC 8.3 and Intel MKL 2020, head.x also crashes, but only if the number of MPI processes is above 1, with this message: Error in routine cdiaghg (44): S matrix not positive definite When I run it with only 1 MPI process, it runs fine. Is there any particular reason why head.x would not like to be MPI-parallelized? Can it be because my system is rather small? (8 atoms, so same size as "example05") Best regards, Michal Krompiec Merck KGaA _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users