RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
When running on the xsede machine comet located at the San Diego Supercomputing Center selecting openmpi to provide MPI support works correctly. Selecting MVAPICH only works correctly when running on a single node. Specifically scalapack hangs for multi-node jobs.
When running on the xsede machine comet located at the San Diego Supercomputing Center selecting openmpi to provide MPI support works correctly. Selecting MVAPICH only works correctly when running on a single node. Specifically scalapack hangs for multi-node jobs.