[Columbus] Facing issues while running molcas-columbus interface

Fri Aug 11 10:38:19 EDT 2023

Dear sir,
I have just executed ./install.automatic grad, ./install.automatic
standard, ./install.automatic parallel

runtests STANDARD seems to be completed without errors:

https://urldefense.com/v3/__https://drive.google.com/drive/folders/1PunQp-C2wByBadnECMiFx1AZ1q8Tmxaf?usp=sharing__;!!KGKeukY!wz51Tb6-krzaSUa1JvVtLxcWMvpzmcMtEHzgz0qXcLLGrGWnowEmauVqCknteWDwarLxatku7ZRKgQDHUq1KOwJ9Y4Ko$ 
(all the tests directories are in this link
<https://urldefense.com/v3/__https://drive.google.com/drive/folders/1PunQp-C2wByBadnECMiFx1AZ1q8Tmxaf?usp=sharing__;!!KGKeukY!wz51Tb6-krzaSUa1JvVtLxcWMvpzmcMtEHzgz0qXcLLGrGWnowEmauVqCknteWDwarLxatku7ZRKgQDHUq1KOwJ9Y4Ko$ >)
( total of 11GB data is there, so its still uploading on the drive)

<<<<<<<<<<<<<<<< STARTING  MINIMUM ON CROSSING SEAM (MXS) TEST
ethylene_small >>>>>>>>>>>

*********** ALL TESTS PASSED (81) *************
<<<<<<<<<<<<<<<< MINIMUM ON CROSSING SEAM (MXS) TEST ethylene_small   DONE
>>>>>>>>>>>>

<<<<<<<<<<<<<<<< STARTING  MINIMUM ON CROSSING SEAM (MXS) TEST SO2-ISC
>>>>>>>>>>>

*********** ALL TESTS PASSED (32) *************
<<<<<<<<<<<<<<<< MINIMUM ON CROSSING SEAM (MXS) TEST SO2-ISC   DONE
>>>>>>>>>>>>

*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 7:21 PM Felix Plasser <F.Plasser at lboro.ac.uk> wrote:

> Ok! At least some things show PASSED.
>
> To get the GEOMOPT tests, you'll also have to run
>
> install.automatic grad
>
> After that, I hope that STANDARD works. In the first instance, I would
> verify that STANDARD works in the installation without Molcas or parallel
> support.
>
> And if you can verify that STANDARD works, then after that you can start
> adding in either PARALLEL or MOLCAS. And if that works, you can do all of
> them.
> On 11/08/2023 13:47, Kalpa Dihingia wrote:
>
> ** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **
>
> ** Be wary of links or attachments, especially if the email is unsolicited
> or you don't recognise the sender's email address. **
> 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!wz51Tb6-krzaSUa1JvVtLxcWMvpzmcMtEHzgz0qXcLLGrGWnowEmauVqCknteWDwarLxatku7ZRKgQDHUq1KOxfWSVIM$ >
>
>
> *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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