[ADF-LIST] ADFlist Digest, Vol 86, Issue 1

Marcel Swart (GMail) marcel.swart at gmail.com
Thu Oct 14 09:17:54 CEST 2021


the attached screenshot indicates that you have not set the ADFHOME/AMSHOME and other variables correctly.
In particular the ADFBIN or AMSBIN is not set, and therefore $AMSBIN/adf goes to /adf.
Please check if you need a “module load adf” or other way how this is set up with your cluster sysadmin.


> On 13 Oct 2021, at 22:37, adflist-request at scm.com 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:image001.png at 01D7C049.83637D40 <cid:image001.png at 01D7C049.83637D40>]
> Please let me know, your help is much appreciated.
> Thank you,
> Tamali

Marcel Swart
ICREA Research Professor at University of Girona
Director of Institut de Química Computacional i Catàlisi

Univ. Girona, Campus Montilivi (Ciències)
c/ M.A. Capmany 69
17003 Girona, Spain

www.marcelswart.eu <http://www.marcelswart.eu/>
marcel.swart at gmail.com <mailto:marcel.swart at gmail.com>

addressbook://www.marcelswart.eu/MSwart.vcf <addressbook://www.marcelswart.eu/MSwart.vcf>
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