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

Alexei Yakovlev yakovlev at scm.com
Thu Oct 14 16:08:27 CEST 2021

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,


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
> Get Outlook for iOS <https://aka.ms/o0ukef>
> ------------------------------------------------------------------------
> *From:* Alexei Yakovlev <yakovlev at scm.com>
> *Sent:* Thursday, October 14, 2021 3:40:37 AM
> *To:* Amsterdam Modeling Suite discussion list <adflist at scm.com>; 
> Tamali Nag <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):
>> Please let me know, your help is much appreciated.
>> Thank you,
>> Tamali
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