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Hi Gary, Thanks for spotting this. I had planned to standardise the testing, and at some point put in Continuous Integration. But I am not there yet ... -Felix On 20/06/2022 21:34, Rene F. K. Spada via Columbus wrote:
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<p>Hi Gary,</p>
<p>Thanks for spotting this. I had planned to standardise the testing, and at some point put in Continuous Integration. But I am not there yet ...</p>
<p>-Felix<br>
</p>
<div class="moz-cite-prefix">On 20/06/2022 21:34, Rene F. K. Spada via Columbus wrote:<br>
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Dear Gary, I am currently investigating a similar issue in the code MCSCF. Thank you for reporting this also. Maybe I can get more useful information. Em seg., 20 de jun. de 2022 às 15:58, Gary Kedziora via Columbus <<a class="moz-txt-link-abbreviated" href="mailto:columbus@lists.osc.edu">columbus@lists.osc.edu</a>
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<div dir="ltr">Dear Gary,
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<div>I am currently investigating a similar issue in the code MCSCF. </div>
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<div>Thank you for reporting this also. Maybe I can get more useful information.</div>
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<div dir="ltr" class="gmail_attr">Em seg., 20 de jun. de 2022 às 15:58, Gary Kedziora via Columbus <<a href="mailto:columbus@lists.osc.edu" moz-do-not-send="true">columbus@lists.osc.edu</a>> escreveu:<br>
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Dear Columbus Developers, I compiled the public GitLab version with standard and gradients options. In the test GEOMOPT/C2H4_2-SAMC I’m getting a segfault in mcscf.x. The last bit of mcscfls is Computing the requested mcscf (transition) density
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<p class="MsoNormal">Dear Columbus Developers,</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">I compiled the public GitLab version with standard and gradients options. In the test GEOMOPT/C2H4_2-SAMC I’m getting a segfault in mcscf.x. The last bit of mcscfls is</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Computing the requested mcscf (transition) density matrices (flag 30)</p>
<p class="MsoNormal">Reading mcdenin ...</p>
<p class="MsoNormal">Number of density matrices (ndens): 1</p>
<p class="MsoNormal">Number of unique bra states (ndbra): 1</p>
<p class="MsoNormal">*** Starting rdft_grd</p>
<p class="MsoNormal">qind: F</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Is this a known issue, or perhaps only for the system I’m using. It is a HPE SGI 8600 with Skylake processors and I used Intel compilers.</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Thanks,</p>
<p class="MsoNormal">Gary</p>
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<div style="text-align:center"><b><i style="font-family:garamond,serif"><span style="color:rgb(0,0,153)">Rene Felipe Keidel Spada</span><br>
<span style="color:rgb(0,0,153)">Físico por Formação</span>, <span style="color:rgb(0,0,153)">
Humano por Natureza</span><br>
</i></b></div>
<div style="text-align:center"><font face="garamond,
serif" color="#000099"><b><i><u>Instituto Tecnológico de Aeronáutica</u></i></b></font></div>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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<a class="moz-txt-link-freetext" href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a></pre>
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