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

[jcg_forum]

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

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP