Molcas Forum

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 13

How to install TINKER with OpenMolcas

Dear Sir,
I hope this message finds you well. I am writing to seek assistance regarding the installation of TINKER (version 6.3.3) within the OpenMolcas environment. I have successfully downloaded the TINKER directory into my OpenMolcas folder using the "get_tinker" command located in the OpenMolcas/Tools/patch2tinker/.
However, I am unsure about the subsequent steps required to complete the installation process. Despite consulting the TINKER manual, I have encountered difficulties understanding the process. Could you kindly provide guidance on the necessary commands or steps to ensure a successful installation?

Looking forward to your guidance.

Best regards,
LUKHMANUL HAKEEM K.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: How to install TINKER with OpenMolcas

That should have created a "tinker" (or "tiinker_6.3.3" or whatever) directory. Just define the environment variable TINKER=/path/to/tinker/bin (i.e. the directory that contains tkr2qm_s) when running OpenMolcas.

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 13

Re: How to install TINKER with OpenMolcas

Dear Sir,

Thank you very much for your help and your quick response.

wsr1999

Member

Registered: 2023-03-27

Posts: 8

Re: How to install TINKER with OpenMolcas

That should have created a "tinker" (or "tiinker_6.3.3" or whatever) directory. Just define the environment variable TINKER=/path/to/tinker/bin (i.e. the directory that contains tkr2qm_s) when running OpenMolcas.

I notice that in version 24.02 molcas can be compiled with IntelLLVM complier ifx, but when I use ifx compling tinker, the calculation won't end normally.If both switch to ifort, the job can be done without errors.Maybe tinker patch need an update?