[Columbus] Facing issues while running molcas-columbus interface

Kalpa Dihingia 20jyotikalpa15 at gmail.com
Fri Aug 11 07:47:42 EDT 2023


Okay sir,
I have just run these 3 commands and found the following errors:
[image: Screenshot from 2023-08-11 13-10-39.png]
[image: Screenshot from 2023-08-11 13-04-24.png]


[kalpa at compute test2]$ runtests MOLCAS
 ================================================================
 ===                                                          ===
 ===     RUNTESTS for COLUMBUS Release 7.2                    ===
 ===             August 2022                                  ===
 ===                                                          ===
 ===               Thomas Mueller, Felix Plasser              ===
 ================================================================

COLUMBUS=
/opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus

<<<<<<<<<<<<<<<< STARTING MOLCAS INTERFACE TEST HF-RASSCF-AQCC_CASPT2
>>>>>>>>>>>
Error occurred in tran.x  errno=256
[kalpa at compute test2]$

Attaching all the files related to these 3 tests with this mail.  Please
have a look at it

*Click here to get all the tests directories*
<https://urldefense.com/v3/__https://drive.google.com/drive/folders/1GTn0hZq4-bw8mqkjpzj1rUlzMvgbLFBN?usp=sharing__;!!KGKeukY!wTab2dBiz6bWL0V91fSVKFZpHTIDdPO5h6pu-jrzHkwqZ0QcGtQool3IGUyXl2EcuYKxkY4Tauswqsc67dz_CIqRTamJ$ >


*Thank you !*

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









On Fri, Aug 11, 2023 at 4:51 PM Felix Plasser via Columbus <
columbus at lists.osc.edu> wrote:

> Hi Kalpa, This error message means that the columbus-molcas interface is
> not working. To see which parts are working properly, run
> $COLUMBUS/runtests STANDARD $COLUMBUS/runtests MOLCAS and eventually
> $COLUMBUS/runtests PARALLEL -Felix On 10/08/2023
>
> Hi Kalpa,
>
> This error message means that the columbus-molcas interface is not
> working. To see which parts are working properly, run
>
> $COLUMBUS/runtests STANDARD
>
> $COLUMBUS/runtests MOLCAS
>
> and eventually
>
> $COLUMBUS/runtests PARALLEL
>
> -Felix
> On 10/08/2023 14:06, Kalpa Dihingia via Columbus wrote:
>
> **
> Dear Columbus developers, I have recently installed the columbus-molcas
> interface (standard version) with the help of the Columbus team, though we
> are still trying to install the parallel version at the same time.
> Meanwhile I am trying to run
> Dear Columbus developers,
>
> I have recently installed the columbus-molcas interface (standard version)
> with the help of the Columbus team, though we are still trying to install
> the parallel version at the same time.
>
> Meanwhile I am trying to run a simple calculations from the tutorial
> tutorial-SO.pdf
> <https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/tutorial-SO.pdf__;!!KGKeukY!yrvyqYTqV1sVfQHQpDI6TcioE3fD5AmzYXX25vEj4QaphZfydPLy7C2MLzJ3SnhhOSoe9d8PRXqAzuLzX1oaLtfom4tT$> 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
>
>
>
>
>
>
>
>
> _______________________________________________
> Columbus mailing listColumbus at lists.osc.eduhttps://lists.osu.edu/mailman/listinfo/columbus
>
> _______________________________________________
> Columbus mailing list
> Columbus at lists.osc.edu
> https://lists.osu.edu/mailman/listinfo/columbus
>
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