Can't run ALGO=EXACT or ACFDT with more than one MPI process

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Can't run ALGO=EXACT or ACFDT with more than one MPI process

Postby jcg_forum » Mon Mar 04, 2019 4:24 pm

Hi all,

I can't seem to be able to run a parallel version of VASP either for exact diagonalization, or for the ACFDT-RPA algo. In both cases, once the WAVECAR is loaded, I get a segmentation fault. This is not a memory issue, as everything runs smoothly using a single MPI process.

I have compiled VASP using intel compilers and MKL from 2018 (v4). The cluster on which I am running uses intel's Omni-path architecture for inter-node communication. I use the following settings to run VASP:

Code: Select all
export I_MPI_FABRICS=shm:ofi
export I_MPI_OFI_PROVIDER=psm2


many thanks,
Arthur
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