[Columbus] Facing issues while running molcas-columbus interface

Kalpa Dihingia 20jyotikalpa15 at gmail.com
Thu Aug 10 08:06:27 EDT 2023


Dear Columbus developers,

I have recently installed the columbus-molcas interface (standard version)
with the help of the Columbus team, though we are still trying to install
the parallel version at the same time.

Meanwhile I am trying to run a simple calculations from the tutorial
tutorial-SO.pdf
<https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/tutorial-SO.pdf__;!!KGKeukY!yrvyqYTqV1sVfQHQpDI6TcioE3fD5AmzYXX25vEj4QaphZfydPLy7C2MLzJ3SnhhOSoe9d8PRXqAzuLzX1oaLtfom4tT$ > and
getting some errors as follow:

[kalpa at compute so2]$ $COLUMBUS/runc -m 5000 > runls &
[1] 84789
[kalpa at compute so2]$ Error occurred in exptvl.x  errno=256

[kalpa at compute so2]$ cat runc.error
end of cidrt
end of scfpq
 bummer (fatal):dummy link_it should never be called0
bummer
[kalpa at compute so2]$


Can anyone please let me know what could be the source of this issue. How
can I overcome this error?

The directory of the entire calculations is attached with this mail.
<https://urldefense.com/v3/__https://drive.google.com/drive/folders/1pzgAYsA_HN2fGZLolTCL1VYqAl0z1EP7?usp=drive_link__;!!KGKeukY!yrvyqYTqV1sVfQHQpDI6TcioE3fD5AmzYXX25vEj4QaphZfydPLy7C2MLzJ3SnhhOSoe9d8PRXqAzuLzX1oaLjk9jnTV$ >



*Thank you !*

Kalpajyoti Dihingia
Research Scholar,
Department of Chemistry,
Institute of Science,
Banaras Hindu University, Varanasi-221005
Phone no: 7576867088, 9707836598
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