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<p>Hi Tamali,</p>
<p>The details depend on how you run the job. If you just <span
lang="EN-CA">submit the run file with the sbatch command then
you need to add the following command before the first
$ADFBIN/adf line:</span></p>
<p><span lang="EN-CA">. /path/to/ADF/installation/adfbashrc.sh</span></p>
<p><span lang="EN-CA">Replace "</span><span lang="EN-CA"><span
lang="EN-CA">/path/to/ADF/installation" with the proper path.
</span>The </span><span lang="EN-CA"><span lang="EN-CA">adfbashrc.sh
script will set ADFBIN, ADFHOME and other necessary variables.
<br>
</span></span></p>
<p><span lang="EN-CA"><span lang="EN-CA">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.<br>
</span></span></p>
<p><span lang="EN-CA">And of course you'll also need to check the
value of the SCMLICENSE variable, which should point to a valid
license file.<br>
</span></p>
<p><span lang="EN-CA">If the cluster administrator has installed
ADF2019.3xx as a module then it may be sufficient to just load
the it. <br>
</span></p>
<p><span lang="EN-CA">The installation manual
(<a class="moz-txt-link-freetext" href="https://www.scm.com/doc.2019-3/Installation/index.html">https://www.scm.com/doc.2019-3/Installation/index.html</a>)
explains these steps in detail.</span></p>
<p><span lang="EN-CA">Kind regards,</span></p>
<p><span lang="EN-CA">Alexei<br>
</span></p>
<span lang="EN-CA"><br>
</span>
<div class="moz-cite-prefix">On 14/10/2021 15:20, Tamali Nag wrote:<br>
</div>
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cite="mid:YT3PR01MB4883B29F44449E892760C2FC9AB89@YT3PR01MB4883.CANPRD01.PROD.OUTLOOK.COM">
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<div dir="ltr">Hi Alexei,</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">Thanks for the help,</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">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.</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">Thank you,</div>
<div dir="ltr">Tamali</div>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> Alexei
Yakovlev <a class="moz-txt-link-rfc2396E" href="mailto:yakovlev@scm.com"><yakovlev@scm.com></a><br>
<b>Sent:</b> Thursday, October 14, 2021 3:40:37 AM<br>
<b>To:</b> Amsterdam Modeling Suite discussion list
<a class="moz-txt-link-rfc2396E" href="mailto:adflist@scm.com"><adflist@scm.com></a>; Tamali Nag <a class="moz-txt-link-rfc2396E" href="mailto:tnag094@uottawa.ca"><tnag094@uottawa.ca></a><br>
<b>Subject:</b> Re: [ADF-LIST] help regarding NMR-SHIELDING
calculation- ADF2019.305</font>
<div> </div>
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<div style="font-size:9pt; font-family:'calibri'; color:#FF4233"><b>Attention
: courriel externe | external email</b></div>
<div>
<p>Dear Tamali,</p>
<p>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</p>
<p>Alexei<br>
</p>
<div class="x_moz-cite-prefix">On 13/10/2021 21:51, Tamali Nag
wrote:<br>
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<p class="x_MsoNormal"><span lang="EN-CA">Hi,</span></p>
<p class="x_MsoNormal"><span lang="EN-CA"> </span></p>
<p class="x_MsoNormal"><span lang="EN-CA">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)</span></p>
<p class="x_MsoNormal"><span lang="EN-CA"> </span></p>
<p class="x_MsoNormal"><span lang="EN-CA">The screenshot
of the error file for TESTSAOP.run (which I modified
from the input file from the website----CH4_SAOP.run):</span></p>
<p class="x_MsoNormal"><img id="x_Picture_x0020_1"
src="cid:part1.nsOlduRB.2w5VHYZa@scm.com" class=""
style="width:6.125in; height:1.625in" width="588"
height="156"><span lang="EN-CA"></span></p>
<p class="x_MsoNormal"><span lang="EN-CA"> </span></p>
<p class="x_MsoNormal"><span lang="EN-CA">Please let me
know, your help is much appreciated.</span></p>
<p class="x_MsoNormal"><span lang="EN-CA">Thank you,</span></p>
<p class="x_MsoNormal"><span lang="EN-CA">Tamali</span></p>
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