[ADF-LIST] help regarding NMR-SHIELDING calculation- ADF2019.305

Tamali Nag tnag094 at uottawa.ca
Thu Oct 14 16:09:49 CEST 2021

Thank you so much, I’ll try this and get back to you.

Have a nice day,
Tamali

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________________________________
From: Alexei Yakovlev <yakovlev at scm.com>
Sent: Thursday, October 14, 2021 10:08:27 AM
To: Tamali Nag <tnag094 at uottawa.ca>; Amsterdam Modeling Suite discussion list <adflist at scm.com>
Subject: Re: [ADF-LIST] help regarding NMR-SHIELDING calculation- ADF2019.305

Attention : courriel externe | external email

Hi Tamali,

The details depend on how you run the job. If you just submit the run file with the sbatch command then you need to add the following command before the first $ADFBIN/adf line:

. /path/to/ADF/installation/adfbashrc.sh

Replace "/path/to/ADF/installation" with the proper path. The adfbashrc.sh script will set ADFBIN, ADFHOME and other necessary variables.

Please do make that the SCM_TMPDIR variable points to an existing directory where temporary files will be created. It should on a file system local to the compute node or otherwise a fast distributed one suitable for scratch files.

And of course you'll also need to check the value of the SCMLICENSE variable, which should point to a valid license file.

If the cluster administrator has installed ADF2019.3xx as a module then it may be sufficient to just load the it.

The installation manual (https://www.scm.com/doc.2019-3/Installation/index.html) explains these steps in detail.

Kind regards,

Alexei

On 14/10/2021 15:20, Tamali Nag wrote:
Hi Alexei,

Thanks for the help,

Could you be a bit more clearer as to what lines to incorporate in the input file then? I am honestly sorry as I am kind of stuck in figuring this out and I suspect I don’t understand completely from your earlier email. Like maybe let me know what exactly needs to be modified in the input files (lines, etc..), I am so sorry and I hope you understand.

Thank you,
Tamali

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________________________________
From: Alexei Yakovlev <yakovlev at scm.com><mailto:yakovlev at scm.com>
Sent: Thursday, October 14, 2021 3:40:37 AM
To: Amsterdam Modeling Suite discussion list <adflist at scm.com><mailto:adflist at scm.com>; Tamali Nag <tnag094 at uottawa.ca><mailto:tnag094 at uottawa.ca>
Subject: Re: [ADF-LIST] help regarding NMR-SHIELDING calculation- ADF2019.305

Attention : courriel externe | external email

Dear Tamali,

You need to source the adfbashrc.sh (or amsbashrc.sh) file in your slurm script, or make sure it's sourced by non-interactive shells in ~/.bashrc

Alexei

On 13/10/2021 21:51, Tamali Nag wrote:

Hi,



I was trying to run the calculation to find chemical shielding constants using your input file which uses the older version of ADF (2018) (shielding_NLMO_Template1) which I am attaching here, I tried to modify it using the 2019.305 input file from the SCM website however, it seems that even after changing it gives me the error code as given in the screenshot attached. It would be great if I would receive help from you in order to get an example to download the input file that is compatible with 2019.305 ADF version as the cluster I am using uses this, or rather a way that I can figure out what is exactly wrong in my input file that needs to be modified? (any link to reach to the input files would be very useful)



The screenshot of the error file for TESTSAOP.run (which I modified from the input file from the website----CH4_SAOP.run):

[cid:part1.nsOlduRB.2w5VHYZa at scm.com]



Please let me know, your help is much appreciated.

Thank you,

Tamali



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