<!-- BaNnErBlUrFlE-BoDy-start -->
<!-- Preheader Text : BEGIN -->
<div style="display:none !important;display:none;visibility:hidden;mso-hide:all;font-size:1px;color:#ffffff;line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;">
Ok! At least some things show PASSED. To get the GEOMOPT tests, you'll also have to run install. automatic grad After that, I hope that STANDARD works. In the first instance, I would verify that STANDARD works in the installation without Molcas
</div>
<!-- Preheader Text : END -->
<!-- Email Banner : BEGIN -->
<div style="display:none !important;display:none;visibility:hidden;mso-hide:all;font-size:1px;color:#ffffff;line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;">ZjQcmQRYFpfptBannerStart</div>
<!--[if ((ie)|(mso))]>
<table border="0" cellspacing="0" cellpadding="0" width="100%" style="padding: 16px 0px 16px 0px; direction: ltr" lang="en"><tr><td>
<table border="0" cellspacing="0" cellpadding="0" style="padding: 0px 10px 5px 6px; width: 100%; border-radius:4px; border-top:4px solid #8c8e91;background-color:#CFD3D7;"><tr><td valign="top">
<table align="left" border="0" cellspacing="0" cellpadding="0" style="padding: 4px 8px 4px 8px">
<tr><td style="color:#000000; font-family: 'Arial', sans-serif; font-weight:bold; font-size:14px; direction: ltr">
This Message Is From an External Sender
</td></tr>
<tr><td style="color:#000000; font-weight:normal; font-family: 'Arial', sans-serif; font-size:12px; direction: ltr">
This message came from outside your organization.
</td></tr>
</table>
<![if ie]><br clear="all"><![endif]>
<table align="right" border="0" cellspacing="0" cellpadding="0" style="padding: 4px 0px 4px 0px"><tr>
<td style="direction: ltr"> <a target="_blank" href="https://us-phishalarm-ewt.proofpoint.com/EWT/v1/KGKeukY!s0QZnUZhAwyqKrqbVa4FVL5rvJDSoSySJBtm7Qao2qLvasC1M2udneO9iALdi4en62nQ0juvRLfv5pen3-xoSKezZuoViYALMLEa59YK$" style="mso-padding-alt: 7.5px; padding: 7.5px; border-radius: 2px; border: 1.5px solid #666666; "><strong style="font-weight: normal; color: #000000; text-decoration: none; font-family: 'Arial', sans-serif; font-size:14px; line-height: 40px; "> Report Suspicious </strong></a> </td>
</tr></table>
</td></tr></table>
</td></tr></table>
<![endif]-->
<![if !((ie)|(mso))]>
<div dir="ltr" lang="en" id="pfptBannerfpb83ch" style="all: revert !important; display:block !important; text-align: left !important; margin:16px 0px 16px 0px !important; padding:8px 16px 8px 16px !important; border-radius: 4px !important; min-width: 200px !important; background-color: #CFD3D7 !important; background-color: #CFD3D7; border-top: 4px solid #8c8e91 !important; border-top: 4px solid #8c8e91;">
<div id="pfptBannerfpb83ch" style="all: unset !important; float:left !important; display:block !important; margin: 0px 0px 1px 0px !important; max-width: 600px !important;">
<div id="pfptBannerfpb83ch" style="all: unset !important; display:block !important; visibility: visible !important; background-color: #CFD3D7 !important; color:#000000 !important; color:#000000; font-family: 'Arial', sans-serif !important; font-family: 'Arial', sans-serif; font-weight:bold !important; font-weight:bold; font-size:14px !important; line-height:18px !important; line-height:18px">
This Message Is From an External Sender
</div>
<div id="pfptBannerfpb83ch" style="all: unset !important; display:block !important; visibility: visible !important; background-color: #CFD3D7 !important; color:#000000 !important; color:#000000; font-weight:normal; font-family: 'Arial', sans-serif !important; font-family: 'Arial', sans-serif; font-size:12px !important; line-height:18px !important; line-height:18px; margin-top:2px !important;">
This message came from outside your organization.
</div>
</div>
<div id="pfptBannerfpb83ch" style="all: unset !important; float: right !important; display: block !important; display: block; margin: 0px 0px 0px 16px !important; text-align: right !important; width: fit-content !important;">
<a id="pfptBannerfpb83ch" href="https://us-phishalarm-ewt.proofpoint.com/EWT/v1/KGKeukY!s0QZnUZhAwyqKrqbVa4FVL5rvJDSoSySJBtm7Qao2qLvasC1M2udneO9iALdi4en62nQ0juvRLfv5pen3-xoSKezZuoViYALMLEa59YK$"
style="all: unset !important; display: inline-block !important; text-decoration: none">
<div class="pfptPrimaryButtonfpb83ch" style="display: inline-block !important; display: inline-block; visibility: visible !important; opacity: 1 !important; color: #000000 !important; color: #000000; font-family: 'Arial', sans-serif !important; font-family: 'Arial', sans-serif; font-size: 14px !important; font-weight: normal !important; text-decoration: none !important; border-radius: 2px !important; padding: 7.5px 16px !important; margin: 3px 0 3px 16px !important; white-space: nowrap !important; width: fit-content !important;
border: 1px solid #666666">
Report Suspicious
</div>
</a>
</div>
<div style="clear: both !important; display: block !important; visibility: hidden !important; line-height: 0 !important; font-size: 0.01px !important; height: 0px"> </div>
</div>
<![endif]>
<div style="display:none !important;display:none;visibility:hidden;mso-hide:all;font-size:1px;color:#ffffff;line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;">ZjQcmQRYFpfptBannerEnd</div>
<!-- Email Banner : END -->
<!-- BaNnErBlUrFlE-BoDy-end -->
<html>
<head><!-- BaNnErBlUrFlE-HeAdEr-start -->
<style>
#pfptBannerfpb83ch { all: revert !important; display: block !important;
visibility: visible !important; opacity: 1 !important;
background-color: #CFD3D7 !important;
max-width: none !important; max-height: none !important }
.pfptPrimaryButtonfpb83ch:hover, .pfptPrimaryButtonfpb83ch:focus {
background-color: #adb0b4 !important; }
.pfptPrimaryButtonfpb83ch:active {
background-color: #8c8e91 !important; }
</style>
<!-- BaNnErBlUrFlE-HeAdEr-end -->
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body>
<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 class="moz-cite-prefix">On 11/08/2023 13:47, Kalpa Dihingia wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAE34b5obzW_i_28Zd8ZnNw+K_nLT2incZPy1dfKx7RzVVx8tRw@mail.gmail.com">
<div style="border:solid #000000 2.0pt; padding:0cm 0cm 0cm 0cm;
margin-left:4.0pt; margin-top:4.0pt; margin-right:4.0pt;
margin-bottom:4.0pt; background:#FFFFEE" aria-hidden="true">
<p class="x_MsoNormal" style="text-align:center;
line-height:12.0pt; background:#FFFFEE">
<span style="font-size:12.0pt; color:black">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **</span>
</p>
<p class="x_MsoNormal" style="text-align:center;
line-height:12.0pt; background:#FFFFEE">
<span style="font-size:12.0pt; 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><!--<span style="color:black"></span>
<span style="font-size:12.0pt; color:black"></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:part1.PmU8hGGc.JaQhDHvW@lboro.ac.uk" alt="Screenshot from 2023-08-11 13-10-39.png" class="" width="471" height="265"><br>
</div>
<div><img src="cid:part2.nIKMN5Qk.AdBAoyAv@lboro.ac.uk" alt="Screenshot from 2023-08-11 13-04-24.png" class="" width="471" height="265"><br>
</div>
<div><br>
</div>
<div><br>
</div>
<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]$<br>
</div>
<div><br>
</div>
<div>Attaching all the files related to these 3 tests with this mail. Please have a look at it</div>
<div><br>
</div>
<div><a href="https://urldefense.com/v3/__https://drive.google.com/drive/folders/1GTn0hZq4-bw8mqkjpzj1rUlzMvgbLFBN?usp=sharing__;!!KGKeukY!3x0a9C7GHKLNJUFqxscF_0TcyOCNQM5P1YXJCACNiV6EqRKbU5MdwD2ibjr9SRACwZZk6nUAVkvkuuIpyBWdtfWe9Vs$" moz-do-not-send="true"><b>Click here to get all the tests directories</b></a></div>
<div><br clear="all">
<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" moz-do-not-send="true" 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>
<br>
<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" moz-do-not-send="true" class="moz-txt-link-freetext">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 class="msg4398826988385291634">
<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 $COLUMBUS/runtests PARALLEL -Felix On 10/08/2023
</div>
<div style="font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;display:none">
</div>
<div>
<p>Hi Kalpa,</p>
<p>This error message means that the columbus-molcas interface is not working. To see which parts are working properly, run</p>
<p>$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
</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">
</div>
<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$" target="_blank" moz-do-not-send="true">
tutorial-SO.pdf</a> and getting some errors as follow:</div>
<div><br>
</div>
<div><font color="#000000">[kalpa@compute so2]$ $COLUMBUS/runc -m 5000 > runls & <br>
[1] 84789<br>
[kalpa@compute so2]$ 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" moz-do-not-send="true">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" moz-do-not-send="true" 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>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
Columbus mailing list
<a href="mailto:Columbus@lists.osc.edu" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">Columbus@lists.osc.edu</a>
<a href="https://lists.osu.edu/mailman/listinfo/columbus" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://lists.osu.edu/mailman/listinfo/columbus</a></pre>
</blockquote>
</div>
_______________________________________________<br>
Columbus mailing list<br>
<a href="mailto:Columbus@lists.osc.edu" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">Columbus@lists.osc.edu</a><br>
<a href="https://lists.osu.edu/mailman/listinfo/columbus" rel="noreferrer" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://lists.osu.edu/mailman/listinfo/columbus</a></div>
</blockquote>
</div>
</div>
</blockquote>
</body>
</html>