[QE-users] Band calculations for 2x2x2 supercell- stops after a while

[Pietro Bonfa']

Dear Srihari,

your problem is in the parallel execution:

On 2/4/22 07:57, Srihari Venugopala Rao wrote:
>       Parallel version (MPI & OpenMP), running on       32 processor cores
>       Number of MPI processes:                 1
>       Threads/MPI process:                     32

Do not use openMP, use MPI. Your execution should look something like this

    export OMP_NUM_THREADS=1
    mpirun -np 16 /path/to/pw.x -inp input > output

The output should look something like this:

    Parallel version (MPI & OpenMP), running on       16 processor cores
        Number of MPI processes:                 16
        Threads/MPI process:                     1


Further optimization may be obtained with the -npool option (see user 
guide).

Best,
Pietro