Molcas Forum

CubeJedi

Member

Registered: 2026-11-02

Posts: 3

SEWARD not producing OneInt, OrdInt and RunFile files

Hello, everyone!

For reasons that I do not understand, the SEWARD file does not actually produce the expected files OneInt, OrdInt and RunFile when I run

pymolcas -f project.input

on my local installation of OpenMolCas.

Here's the input code

&GATEWAY
Title
Cerium
SYmmetry
xyz
Basis set
Ce.ano-rcc.Roos.25s22p15d11f4g2h.9s8p5d4f3g2h
Ce  0 0 0
end of basis
AUXShow
AMFI
ANGMOM=0.0 0.0 0.0
&SEWARD

After running this code, OpenMolCas does return "Happy Landing!", but the logs state that only the .out and .err files were produced. Did I accidentally put an argument in my input file that prevents the outputting of these files? Is it not sufficient to execute

pymolcas -f project.input

in the terminal?
I don't intend on running all my calculations locally, but I was told that I should test molcas files locally prior to uploading a job to a High Performance Computer, where the same code does return the desired files.

For more potentially useful context; I reinstalled OpenMolcas yesterday (after first deleting my local install files in their entirety) because I had the same issue. I thought that maybe I had messed up some setup/configuration setting, so reinstalling it would fix it. However, considering that the problem persists, I don't know what to do.

Thank you in advance for your help!

Last edited by CubeJedi (2026-11-02 11:10:55)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,215

Re: SEWARD not producing OneInt, OrdInt and RunFile files

Those files are created in the scratch directory ($WorkDir), and are not reported in the .log file.

CubeJedi

Member

Registered: 2026-11-02

Posts: 3

Re: SEWARD not producing OneInt, OrdInt and RunFile files

Thank you!