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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>
    <blockquote type="cite"
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>
          <div id="ms-outlook-mobile-signature">
            <div><br>
            </div>
            Get <a href="https://aka.ms/o0ukef" moz-do-not-send="true">Outlook
              for iOS</a></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>
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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>
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                  src="cid:part1.nsOlduRB.2w5VHYZa@scm.com" class=""
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                  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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            <pre class="x_moz-quote-pre">_______________________________________________
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