Opened 2 years ago
Last modified 2 years ago
#64831 accepted defect
quantum espresso doesn't work with either OpenMPI or mpich (MacOS)
| Reported by: | Nevensky (Neven Golenić) | Owned by: | dstrubbe (David Strubbe) |
|---|---|---|---|
| Priority: | Normal | Milestone: | |
| Component: | ports | Version: | 2.7.2 |
| Keywords: | Cc: | dstrubbe (David Strubbe) | |
| Port: | quantum-espresso |
Description
Even though both openmpi and mpich variants of the quantum-espresso ports build successfuly and the port works in single threaded mode (when not run with pw.x dirrectly instead of using mpirun or mpixecec) however the parallelization doesn't work.
For the OpenMPI case it duplicates the single threaded version by the number of cores passed to mpirun (the output files contains repeated outputs for each thread), thus the intrinsic parallelization doesn't work.
For the mpich case pw.x correctly detectes the number of cores passed to mpiexec, but the diagionalization (cholesky) fails with no explanation. .
Change History (3)
comment:1 follow-up: 3 Changed 2 years ago by dstrubbe (David Strubbe)
comment:2 Changed 2 years ago by dstrubbe (David Strubbe)
| Owner: | set to dstrubbe |
|---|---|
| Status: | new → accepted |
comment:3 Changed 2 years ago by Nevensky (Neven Golenić)
Replying to dstrubbe:
Hm, it used to work. I will check and see what I can find.
Thanks! Any updates on this?
Hm, it used to work. I will check and see what I can find.