Skip to content

Cannot specify a number of processors #23

@dr-artlbn

Description

@dr-artlbn

First of all thank you for the development of GamessQ, it’s been a pleasure to use it for some years now.
However, I’d like to report on a bug I encountered: GamessQ manual indicates that a number N of processors can be provided by passing the “-p N” or “--procs=N” argument. Indeed, the gms script allows that using its argument “NNODES”. But in command line, I cannot get GamessQ to run with a specified number of processors. I've tried different commands:
$ gamessq add TEST.inp
$ gamessq add TEST.inp -p 2
$ gamessq add TEST.inp --procs=2
$ gamessq add TEST.inp -p2
$ gamessq -p 2 add TEST.inp
$ gamessq --procs=2 add TEST.inp
$ gamessq -p2 add TEST.inp

For each of them, GamessQ runs GAMESS on only 1 processor, despite the number provided and the fact that I have the following lines:

  • in gms script: if ($?NNODES == 0) set NNODES=4
  • in rungms script: if (null$NCPUS == null) set NCPUS=16

At least, the command "gamessq add TEST.inp" should launch GAMESS on the default number of processors (i.e. that of gms I assume).
When executing gms by hand without specifying the number of processors, GAMESS runs on 4 processors as expected.
When executing rungms by hand without specifying the number of processors, GAMESS runs on 16 processors as expected.

Do you have any idea about this behavior?

Info about my config:

  • Rocky OS 64 bits (Linux)
  • GAMESS 2020R1, compiled with GFortran 9.1.0 and Intel oneAPI MKL 2022.1.0
  • GamessQ 1.2.2 compiled with wxWidgets 3.1.6 (also compiled)

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions