mpiexec issue

[Joshua Gray]

Hi developers,

I have been attempting to run the SrVO3 SIESTA example on a supercomputer but have arrived at an error related to mpiexec. In the ksum_error_dmft.x file it says that there is an unknown option "-pmi_args". I have contacted the help desk for the supercomputer and they assure me -pmi_args is not an option for mpiexec. I have tried going through the scripts to find the line specifying the option but have been unsuccessful. I also have a simultaneous error file (ksum_error_XHF0) which throws an error with the ml_discover_hierachy. Have you seen such errors and do you have any ideas how to solve them? It seems like an issue with parallel processing but I do not know enough to understand how to fix or sidestep this problem. I have attached the error files and the ksum_output_XHF0 file for you to have a look at if it helps. In the ksum_error_dmft.x file, lines 9-73 are purely related to me killing the job due to the code hanging and are unrelated to the issue.

Looking forward to your response.

Best,

Josh