[Columbus] COLUMBUS-MOLCAS link

Tue Aug 8 08:21:11 EDT 2023

Hi Kalpa,

You are having a lot of errors related to perl.

"Can't locate Shell.pm in @INC (you may need to install the Shell module)
(@INC entries checked: /root/perl5/lib/perl5
/opt/compilers/perl/5.38/lib/site_perl/5.38.0/x86_64-linux
/opt/compilers/perl/5.38/lib/site_perl/5.38.0
/opt/compilers/perl/5.38/lib/5.38.0/x86_64-linux
/opt/compilers/perl/5.38/lib/5.38.0) at
/opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/StoDblas
line 8."

I believe you can remove the PERL variable from your install.config file.
This will make Columbus use colperl. Could you test it?

I see from the screenshots that you are trying to install it as root. I
would also suggest installing it as a user, not as root.

I believe these hints won't solve your problem but would make then a better.

Best,

Em ter., 8 de ago. de 2023 às 07:57, Kalpa Dihingia via Columbus <
columbus at lists.osc.edu> escreveu:

> Sure, sir Here I have attached the files. Thank you ! Kalpajyoti Dihingia
> Research Scholar, Department of Chemistry, Institute of Science, Banaras
> Hindu University, Varanasi-221005 Phone no: 7576867088, 9707836598On Tue,
> Aug 8, 2023 at 4: 17
> Sure, sir
> Here I have attached the files.
>
> *Thank you !*
>
> Kalpajyoti Dihingia
> Research Scholar,
> Department of Chemistry,
> Institute of Science,
> Banaras Hindu University, Varanasi-221005
> Phone no: 7576867088, 9707836598
>
>
>
>
>
>
>
>
>
> On Tue, Aug 8, 2023 at 4:17 PM Felix Plasser <F.Plasser at lboro.ac.uk>
> wrote:
>
>> Hi Kalpa,
>>
>> The OpenMolcas interface can be a bit tricky. If you attach, the
>> install.config and install.log.standard files, then I can have a look. I
>> can't actually read those screenshots you sent ...
>>
>> -Felix
>> On 08/08/2023 09:16, Kalpa Dihingia via Columbus 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. **
>> Dear Columbus development team I am working with both columbus and
>> OpenMolcas quantum chemistry software. But OpenMolcas is limited to RASSCF
>> and CASPT2 level of theory, that is why I want to interface between both
>> the softwares (both of calling
>> Dear Columbus development team
>> I am working with both *columbus and OpenMolcas quantum chemistry
>> software*. But OpenMolcas is limited to RASSCF and CASPT2 level of
>> theory, that is why I want to interface between both the softwares (both of
>> calling OpenMolcas from columbus and Columbus from OpenMolcas).
>>
>> I downloaded Columbus using: *wget*
>> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz__;!!KGKeukY!3IPePsY967qtNV06F9ElhFi6_89tyiHkqoyG8BlbyL88Y5WZd4Dqbvm9fstpVNmlqdpTdZ8UZzqchuUK5iPo$ 
>> <https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz__;!!KGKeukY!xDHZY9lud6MjdKeAaC-sQ5olmflWmQdXzgQoqKKtirVJYrBEvRfttWBkKA28piMH08rWhs5zkh80_eZQkxh86z5hCjX2$>
>>
>> I followed the columbus documentation but was not able to compile it
>> properly. Can anyone please let me know how to solve this problem
>>
>> I did the following:
>> *Step 1: *Edited the install.config:
>> [image: image.png]
>>
>> *./install.automatic -p linux64.ifc standard grad parallel *
>> [image: image.png]
>>
>> [image: image.png]
>>
>>
>>
>>
>> *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
>

-- 

*Rene Felipe Keidel SpadaFísico por Formação, Humano por Natureza*
*Instituto Tecnológico de Aeronáutica*
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