CP package hang with MVAPICH3 in Quantum-Espresso

Category: 
Software
Resolution: 
Resolved
Workaround Link: 
Workaround Link
Affected Software: 
Quantum ESPRESSO

While using MVAPICH3 builds of Quantum ESPRESSO (QE), users may encounter hangs when running the CP package, which can lead to job timeouts. We recommend switching to the OpenMPI build of any QE version.

Please note that MVAPICH3 variants will be deprecated on July 21, 2025.

Workaround

Please switch to Intel-OpenMPI version. You can access it via

module load intel/2021.10.0 openmpi/5.0.2
module load quantum-espresso/7.3.1