Which version of Open MPI should I Install ?

zako

Hi,
I want to install both software ORCA and CP2K on my workstation with linux OS, but i don't know with version of Open MPI should i install, since both of them depend on it for parrallel calculation.


Thank you very much in advance.

ultramanm87

zako 发表于 2024-12-25 06:18
Thank you very much ultramanm87,
Orca users recommend to install the OpenMPI version mentioned wi ...

In my experience, the higher version of OpenMPI is usually compatible with older versions. I don't think you should worry too much about this problem as trying different versions of OpenMPI is not a difficult problem. Regarding your latest question, OpenMPI works on a single PC and across multiple machines. ORCA/CP2k usually has higher performance when they are parallelized by OpenMPI but consume more memory than OpenMP.

zako

Dear all,
Since OpenMP is just for parallelism computation on a single machine, and OpenMPI for parallelism computation across multuple machine, what should i install considering that i possess a workstation with 8 physical cores and 64 GB memory.

zako

ultramanm87 发表于 2024-12-24 07:29
Hi,
I used the toolchain of cp2k2024.3 to install openmpi 5.0.5 and it worked for ORCA6.0.1.
If er ...

Thank you very much ultramanm87,
Orca users recommend to install the OpenMPI version mentioned with the orca version, and as i found, the latest version of Orca (6_0_1) mentioned the 4.1.6 version of OpenMPI, and I don't know if it's suitable with the latest version of CP2K.

ultramanm87

Hi,
I used the toolchain of cp2k2024.3 to install openmpi 5.0.5 and it worked for ORCA6.0.1.
If errors related to MPI are raised, you can also use "module" to manage the environments or edit the bashrc file to specify the version of openmpi.