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Dear sir, I have just executed ./install. automatic grad, ./install. automatic standard, ./install. automatic parallel runtests STANDARD seems to be completed without errors: https: //drive. google. com/drive/folders/1PunQp-C2wByBadnECMiFx1AZ1q8Tmxaf?usp=sharing(all
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<div dir="ltr">Dear sir,<div>I have just executed ./install.automatic grad, ./install.automatic standard, ./install.automatic parallel</div><div><br></div><div>runtests STANDARD seems to be completed without errors:<br></div><div><br></div><div><a href="https://urldefense.com/v3/__https://drive.google.com/drive/folders/1PunQp-C2wByBadnECMiFx1AZ1q8Tmxaf?usp=sharing__;!!KGKeukY!wz51Tb6-krzaSUa1JvVtLxcWMvpzmcMtEHzgz0qXcLLGrGWnowEmauVqCknteWDwarLxatku7ZRKgQDHUq1KOwJ9Y4Ko$" target="_blank">https://drive.google.com/drive/folders/1PunQp-C2wByBadnECMiFx1AZ1q8Tmxaf?usp=sharing</a><br></div><div>(<a href="https://urldefense.com/v3/__https://drive.google.com/drive/folders/1PunQp-C2wByBadnECMiFx1AZ1q8Tmxaf?usp=sharing__;!!KGKeukY!wz51Tb6-krzaSUa1JvVtLxcWMvpzmcMtEHzgz0qXcLLGrGWnowEmauVqCknteWDwarLxatku7ZRKgQDHUq1KOwJ9Y4Ko$" target="_blank">all the tests directories are in this link</a>) ( total of 11GB data is there, so its still uploading on the drive) </div><div><br></div><div><br></div><div><<<<<<<<<<<<<<<< STARTING MINIMUM ON CROSSING SEAM (MXS) TEST ethylene_small >>>>>>>>>>><br><br>*********** ALL TESTS PASSED (81) *************<br><<<<<<<<<<<<<<<< MINIMUM ON CROSSING SEAM (MXS) TEST ethylene_small DONE >>>>>>>>>>>><br><br><br><<<<<<<<<<<<<<<< STARTING MINIMUM ON CROSSING SEAM (MXS) TEST SO2-ISC >>>>>>>>>>><br><br>*********** ALL TESTS PASSED (32) *************<br><<<<<<<<<<<<<<<< MINIMUM ON CROSSING SEAM (MXS) TEST SO2-ISC DONE >>>>>>>>>>>><br><br><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="font-family:georgia,serif"><font color="#999999"><br></font></span></div><div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div><div><span style="font-family:georgia,serif"><font color="#666666"><u> </u></font><b><font color="#666666"><br></font></b></span></div><div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br></font></span></div><div><span style="font-family:georgia,serif"><font color="#888888"><div>Research Scholar,<br></div><div>Department of Chemistry,</div><div>Institute of Science,</div><div>Banaras Hindu University, Varanasi-221005</div></font></span></div><div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div><div><span style="font-family:georgia,serif"><font color="#666666"><br></font></span></div><div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" width="96" height="96"><br></span></span></div><div><span style="font-family:georgia,serif"><br></span></div><div><span style="font-family:georgia,serif"><br></span></div><div><span style="font-family:georgia,serif"><br></span></div><div><span style="font-family:georgia,serif"><br></span></div><div><span style="font-family:georgia,serif"><br></span></div></div></div></div></div></div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 11, 2023 at 7:21 PM Felix Plasser <<a href="mailto:F.Plasser@lboro.ac.uk" target="_blank">F.Plasser@lboro.ac.uk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Ok! At least some things show PASSED.</p>
<p>To get the GEOMOPT tests, you'll also have to run</p>
<p>install.automatic grad</p>
<p>After that, I hope that STANDARD works. In the first instance, I would verify that STANDARD works in the installation without Molcas or parallel support.<br>
</p>
<p>And if you can verify that STANDARD works, then after that you can start adding in either PARALLEL or MOLCAS. And if that works, you can do all of them.<br>
</p>
<div>On 11/08/2023 13:47, Kalpa Dihingia wrote:<br>
</div>
<blockquote type="cite">
<div style="border:2pt solid rgb(0,0,0);padding:0cm;margin:4pt;background:rgb(255,255,238)" aria-hidden="true">
<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)">
<span style="font-size:12pt;color:black">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **</span>
</p>
<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)">
<span style="font-size:12pt;color:black">** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **</span>
</p>
</div>
<div>
<div dir="ltr">Okay sir,
<div>I have just run these 3 commands and found the following errors:</div>
<div><img src="cid:189e4ff1eda2b7969d11" alt="Screenshot from 2023-08-11 13-10-39.png" width="471" height="265"><br>
</div>
<div><img src="cid:189e4ff1eda34be60282" alt="Screenshot from 2023-08-11 13-04-24.png" width="471" height="265"><br>
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<div>[kalpa@compute test2]$ runtests MOLCAS<br>
================================================================ <br>
=== === <br>
=== RUNTESTS for COLUMBUS Release 7.2 === <br>
=== August 2022 === <br>
=== === <br>
=== Thomas Mueller, Felix Plasser === <br>
================================================================ <br>
<br>
COLUMBUS= /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus<br>
<br>
<<<<<<<<<<<<<<<< STARTING MOLCAS INTERFACE TEST HF-RASSCF-AQCC_CASPT2 >>>>>>>>>>><br>
Error occurred in tran.x errno=256 <br>
[kalpa@compute test2]$<br>
</div>
<div><br>
</div>
<div>Attaching all the files related to these 3 tests with this mail. Please have a look at it</div>
<div><br>
</div>
<div><a href="https://urldefense.com/v3/__https://drive.google.com/drive/folders/1GTn0hZq4-bw8mqkjpzj1rUlzMvgbLFBN?usp=sharing__;!!KGKeukY!wz51Tb6-krzaSUa1JvVtLxcWMvpzmcMtEHzgz0qXcLLGrGWnowEmauVqCknteWDwarLxatku7ZRKgQDHUq1KOxfWSVIM$" target="_blank"><b>Click here to get all the tests directories</b></a></div>
<div><br clear="all">
<div>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="font-family:georgia,serif"><font color="#999999"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" width="96" height="96"><br>
</span></span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
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<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Aug 11, 2023 at 4:51 PM Felix Plasser via Columbus <<a href="mailto:columbus@lists.osc.edu" target="_blank">columbus@lists.osc.edu</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div style="font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;display:none">
Hi Kalpa, This error message means that the columbus-molcas interface is not working. To see which parts are working properly, run $COLUMBUS/runtests STANDARD $COLUMBUS/runtests MOLCAS and eventually $COLUMBUS/runtests PARALLEL -Felix On 10/08/2023
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<div>
<p>Hi Kalpa,</p>
<p>This error message means that the columbus-molcas interface is not working. To see which parts are working properly, run</p>
<p>$COLUMBUS/runtests STANDARD</p>
<p>$COLUMBUS/runtests MOLCAS</p>
<p>and eventually</p>
<p>$COLUMBUS/runtests PARALLEL</p>
<p>-Felix<br>
</p>
<div>On 10/08/2023 14:06, Kalpa Dihingia via Columbus wrote:<br>
</div>
<blockquote type="cite">
<div style="border:2pt solid rgb(0,0,0);padding:0cm;margin:4pt;background:rgb(255,255,238)" aria-hidden="true">
<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">**</span>
</p>
</div>
<div>
<div style="font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;display:none">
Dear Columbus developers, I have recently installed the columbus-molcas interface (standard version) with the help of the Columbus team, though we are still trying to install the parallel version at the same time. Meanwhile I am trying to run
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<div dir="ltr">
<div>Dear Columbus developers,</div>
<div><br>
</div>
<div>I have recently installed the columbus-molcas interface (standard version) with the help of the Columbus team, though we are still trying to install the parallel version at the same time.</div>
<div><br>
</div>
<div>Meanwhile I am trying to run a simple calculations from the tutorial <a href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/tutorial-SO.pdf__;!!KGKeukY!yrvyqYTqV1sVfQHQpDI6TcioE3fD5AmzYXX25vEj4QaphZfydPLy7C2MLzJ3SnhhOSoe9d8PRXqAzuLzX1oaLtfom4tT$" target="_blank">
tutorial-SO.pdf</a> and getting some errors as follow:</div>
<div><br>
</div>
<div><font color="#000000">[kalpa@compute so2]$ $COLUMBUS/runc -m 5000 > runls & <br>
[1] 84789<br>
[kalpa@compute so2]$ Error occurred in exptvl.x errno=256</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">[kalpa@compute so2]$ cat runc.error <br>
end of cidrt<br>
end of scfpq<br>
bummer (fatal):dummy link_it should never be called0<br>
bummer<br>
[kalpa@compute so2]$</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">Can anyone please let me know what could be the source of this issue. How can I overcome this error?</font></div>
<div><font color="#000000"><br>
</font></div>
<div><a href="https://urldefense.com/v3/__https://drive.google.com/drive/folders/1pzgAYsA_HN2fGZLolTCL1VYqAl0z1EP7?usp=drive_link__;!!KGKeukY!yrvyqYTqV1sVfQHQpDI6TcioE3fD5AmzYXX25vEj4QaphZfydPLy7C2MLzJ3SnhhOSoe9d8PRXqAzuLzX1oaLjk9jnTV$" target="_blank">The
directory of the entire calculations is attached with this mail.</a></div>
<div><br>
</div>
<div> <br>
</div>
<div>
<div>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="font-family:georgia,serif"><font color="#999999"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" width="96" height="96"><br>
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