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Dear Hans, Yes. Correct. It is the MR-CISD program. Excitations in the virtual space are 0, moreover all virtual orbitals as well as lower are frozen. The problem size from cidrtls is: total: 38760 and it seems correct. The growth of the memory</div>
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<div dir="ltr"><div dir="auto">Dear Hans,</div><div dir="auto"><br></div><div dir="auto">Yes. Correct. It is the MR-CISD program. Excitations in the virtual space are 0, moreover all virtual orbitals as well as lower are frozen.</div><div dir="auto"><br></div><div>The problem size from cidrtls is: <span style="font-family:monospace"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)"><br></span></span></div><div><span style="font-family:monospace"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)"><br></span></span></div><div><span style="font-family:monospace"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)">total: 38760</span></span></div><div><span style="font-family:monospace"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)"><br></span></span></div><div><font face="arial,sans-serif"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)">and it seems correct. The growth of the memory demand occurs in the </span></font><span style="font-family:monospace"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)">diagint </span></span><span style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:arial,sans-serif">file up to 1.2 Tb and calculation falls with </span><span style="font-family:monospace"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)">SIGSEGV</span></span><span style="font-family:arial,sans-serif">. <br></span></div><div><span style="font-family:arial,sans-serif"><br></span></div><div><span style="font-family:arial,sans-serif">It should not happen with the CI-problem of that dimension including only one root with SO, as I know. I can share listings, if you will need it. <br></span></div><div><span style="font-family:arial,sans-serif"><br></span></div><div><span style="font-family:arial,sans-serif">Best,</span></div><div><span style="font-family:arial,sans-serif">Aleksandr <br></span></div><div><span style="font-family:arial,sans-serif"><br></span></div><div><span style="font-family:arial,sans-serif"><br></span></div></div><div dir="auto"><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Mon, Mar 24, 2025 at 6:46 PM <<a href="mailto:columbus-request@lists.osc.edu" target="_blank">columbus-request@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">Send Columbus mailing list submissions to<br>
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Today's Topics:<br>
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1. CASCI extraordinary memory demand (Aleksandr Zaichenko)<br>
2. Re: CASCI extraordinary memory demand (Hans Lischka)<br>
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----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 24 Mar 2025 15:36:14 -0400<br>
From: Aleksandr Zaichenko <<a href="mailto:alex.zai90@gmail.com" target="_blank">alex.zai90@gmail.com</a>><br>
To: <a href="mailto:columbus@lists.osc.edu" target="_blank">columbus@lists.osc.edu</a><br>
Subject: [Columbus] CASCI extraordinary memory demand<br>
Message-ID:<br>
<CAAJgZKtK7jg7Vij3mJuNcCrShToEQrxkgJZfQ=<a href="mailto:BKkgUz6Qvc9A@mail.gmail.com" target="_blank">BKkgUz6Qvc9A@mail.gmail.com</a>><br>
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Dear Columbus Team,<br>
<br>
I have a question about an ressources requirement issue with the CI module<br>
for the CASCI calculation. A calculation with active space CAS(6,20)<br>
without any external excitations (all lower orbitals are frozen, all higher<br>
orbitals are removed) contains 38760 CI-vectors (as should be) and I should<br>
get an CI-only solution for only one first root. Most QC programs do this<br>
calculation without any problem, but the Columbus CI module requires more<br>
than 1 Tb memory for that and it seems very demanding. Why is it so? Do I<br>
understand correctly, that the program tries to construct a full-CI problem<br>
for all of the 38760 roots despite 1 root being required?<br>
<br>
Best,<br>
Aleksandr<br>
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Message: 2<br>
Date: Mon, 24 Mar 2025 17:45:30 -0500<br>
From: Hans Lischka <<a href="mailto:hans.lischka@univie.ac.at" target="_blank">hans.lischka@univie.ac.at</a>><br>
To: <a href="mailto:columbus@lists.osc.edu" target="_blank">columbus@lists.osc.edu</a><br>
Subject: Re: [Columbus] CASCI extraordinary memory demand<br>
Message-ID: <<a href="mailto:bc527a53-1a8d-4bea-b08a-30e2d1f800d1@univie.ac.at" target="_blank">bc527a53-1a8d-4bea-b08a-30e2d1f800d1@univie.ac.at</a>><br>
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<br>
Hi Aleksandr,<br>
I am not sure what kind of calculation you really did. The CI module is <br>
meant to do a MR-CISD calculation. I assume you took the CAS(6,20) as <br>
reference? How did you proceed further? The CI program will want to <br>
create all SD excitation from the 38760 configurations. Did you opt for <br>
that? This would explaining the 1TB of memory required. Look into the <br>
cidrtls file. There you will see the CI dimension. If you want the CASCI <br>
calculation you should input zero excitations (into the virtual space).<br>
Please let e know what you did.<br>
Best regards, Hans<br>
<br>
On 3/24/2025 2:36 PM, Aleksandr Zaichenko via Columbus wrote:<br>
> Dear Columbus Team, I have a question about an ressources requirement <br>
> issue with the CI module for the CASCI calculation. A calculation with <br>
> active space CAS(6,20) without any external excitations (all lower <br>
> orbitals are frozen, all higher orbitals<br>
> Dear Columbus Team,<br>
><br>
> I have a question about an ressources requirement issue with the CI <br>
> module for the CASCI calculation. A calculation with active space <br>
> CAS(6,20) without any external excitations (all lower orbitals are <br>
> frozen, all higher orbitals are removed) contains 38760 CI-vectors (as <br>
> should be) and I should get an CI-only solution for only one first <br>
> root. Most QC programs do this calculation without any problem, but <br>
> the Columbus CI module requires more than 1 Tb memory for that and it <br>
> seems very demanding. Why is it so? Do I understand correctly, that <br>
> the program tries to construct a full-CI problem for all of the 38760 <br>
> roots despite 1 root being required?<br>
><br>
> Best,<br>
> Aleksandr<br>
><br>
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