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Hi Felix, Here is the link to DropBox https: //www. dropbox. com/scl/fi/z72arhmqgv1u13hcp1p6k/casci_sf. tar. gz?rlkey=8cbnk9a2gp59kitevjikbxh9m&st=b90f78nq&dl=0 I have removed some large files from that, but all inputs and listings are here. </div>
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<div dir="ltr"><div>Hi Felix,</div><div><br></div><div>Here is the link to DropBox <a href="https://urldefense.com/v3/__https://www.dropbox.com/scl/fi/z72arhmqgv1u13hcp1p6k/casci_sf.tar.gz?rlkey=8cbnk9a2gp59kitevjikbxh9m&st=b90f78nq&dl=0__;!!KGKeukY!2o72D5jgLOde_uqviuS1iu4eZB-sUXOxwXHG6Ws-dB2p3QBER8TcwknxRRiNDAR6ivIvVn06r180AO2cXnLV3CE$">https://www.dropbox.com/scl/fi/z72arhmqgv1u13hcp1p6k/casci_sf.tar.gz?rlkey=8cbnk9a2gp59kitevjikbxh9m&st=b90f78nq&dl=0</a> <br></div><div><br></div><div>I have removed some large files from that, but all inputs and listings are here. Please let me know what could go wrong. <br></div><div><br></div><div>Best,</div><div>Aleksandr<br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">ср, 26 мар. 2025 г. в 05:49, <<a href="mailto:columbus-request@lists.osc.edu">columbus-request@lists.osc.edu</a>>:<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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1. Re: Columbus Digest, Vol 128, Issue 3 (Felix Plasser)<br>
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<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 26 Mar 2025 09:48:52 +0000<br>
From: Felix Plasser <<a href="mailto:F.Plasser@lboro.ac.uk" target="_blank">F.Plasser@lboro.ac.uk</a>><br>
To: "<a href="mailto:columbus@lists.osc.edu" target="_blank">columbus@lists.osc.edu</a>" <<a href="mailto:columbus@lists.osc.edu" target="_blank">columbus@lists.osc.edu</a>><br>
Subject: Re: [Columbus] Columbus Digest, Vol 128, Issue 3<br>
Message-ID: <<a href="mailto:a3e2e1f9-9cb8-4997-8b2d-45d7d392b3cb@lboro.ac.uk" target="_blank">a3e2e1f9-9cb8-4997-8b2d-45d7d392b3cb@lboro.ac.uk</a>><br>
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<br>
Hi Aleksandr,<br>
<br>
If you put the relevant files into a Dropbox or OneDrive folder, then I can have a look if I can find anything.<br>
<br>
As everyone said, the actual CI step can't be the problem. It must be one of the earlier steps.<br>
<br>
Best<br>
<br>
Felix<br>
<br>
On 25/03/2025 15:44, Aleksandr Zaichenko via Columbus wrote:<br>
<br>
** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **<br>
<br>
** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **<br>
<br>
Dear Thomas, Yes. It is weird in my opinion too. Initially I tried to compute the spin-orbit coupling in this active space and have encountered the problem, after that I tried just to compute this septet ground state and met the same issue.?<br>
Dear Thomas,<br>
<br>
Yes. It is weird in my opinion too. Initially I tried to compute the spin-orbit coupling in this active space and have encountered the problem, after that I tried just to compute this septet ground state and met the same issue. I am not sure that the MCSCF is a good alternative for my case, however I don't use the MR-CISD in parallel. I don't see any obvious problem in my calculation setups, moreover all beyond the active space is frozen and any additional excitations are impossible. I can send you the logs or inputs or boths, if you want. Can I have something wrong with the installation or something goes wrong in the program such as infinite loop arizing? I have really no idea how such memory demand can occur. Should I try something else? This problem does not look good.<br>
<br>
Best,<br>
Aleksandr<br>
<br>
??, 25 ???. 2025??. ? 05:16, Thomas Mueller <<a href="mailto:th.mueller@fz-juelich.de" target="_blank">th.mueller@fz-juelich.de</a><mailto:<a href="mailto:th.mueller@fz-juelich.de" target="_blank">th.mueller@fz-juelich.de</a>>>:<br>
On Mon, 24 Mar 2025, Aleksandr Zaichenko via Columbus wrote:<br>
Dear Aleksandr,<br>
<br>
this looks quite weird. There is no way to produce a 1.2 TB diagonal<br>
integral file ( this would amount to a basis of<br>
approx. sqrt(1.2*10**12/(8))=38*10**4 ).<br>
<br>
Since you have probably defined a reference space of 38760 CSFs,<br>
the program should not try to use the standard dsyevx/dsyevd eigensolver<br>
to extract the lowest root which would require (38760**2)*8 bytes of<br>
memory plus say 20% overhead but instead use iterative reference space diagonalization.<br>
The alternative is to just start from the unit vector with the smallest<br>
diagonal matrix element - technically there is no difference.<br>
<br>
CASCI is not really the target of the MR-CISD code - although of course<br>
one can use it. The only charming feature is that the iterative CASCI<br>
calculation is parallel (provided it is switched on).<br>
<br>
BTW, for CASCI(20o,6e) without symmetry and S=0<br>
the size of the CSF space should be<br>
379050 CSFs (= 21!/(3!18!) * 21!/(4!17!) * 1/21<br>
<br>
The alternative is to use the mcscf code, run a single macro iteration,<br>
switch off orbital rotations (which ought also switch off the explicit<br>
construction of the Hessian matrix components B,C and M) and set to<br>
iterative solution of the CI problem. This should also force the AO-MO<br>
trafo step to just compute the all-internal MOs.<br>
<br>
Beyond about 10**6 CSFs a CASCI calculation with MR-CISD is less<br>
useful, since the formula tape construction is getting more and more<br>
dominant and the matrix element construction is scalar (i.e. not fast<br>
but with sufficient patience you can go to 10**9 CSFs - but imagine<br>
running FCI with a general MR-CISD code is not that efficient).<br>
The MCSCF code is somewhat better positioned regarding this special<br>
application. Despite of all shortcomings DMRG (especially CheMPS2) does<br>
a good job here.<br>
<br>
The documentation in $COLUMBUS/docs/fulldoc/ciudg.txt,<br>
$COLUMBUS/docs/fulldoc/mcscf.txt hopefully clarifies the various<br>
input options.<br>
<br>
Best,<br>
<br>
Thomas<br>
<br>
<br>
> Dear Hans, Yes. Correct. It is the MR-CISD program. Excitations in the virtual space are 0, moreover all<br>
> virtual orbitals as well as lower are frozen. The problem size from cidrtls is: total: 38760 and it seems<br>
> correct. The growth of the memory<br>
> Dear Hans,<br>
><br>
> Yes. Correct. It is the MR-CISD program. Excitations in the virtual space are 0, moreover all virtual orbitals<br>
> as well as lower are frozen.<br>
><br>
> The problem size from cidrtls is:<br>
><br>
> total: 38760<br>
><br>
> and it seems correct. The growth of the memory demand occurs in the diagint file up to 1.2 Tb and calculation<br>
> falls with SIGSEGV.<br>
><br>
> It should not happen with the CI-problem of that dimension including only one root with SO, as I know. I can<br>
> share listings, if you will need it.<br>
><br>
> Best,<br>
> Aleksandr<br>
><br>
><br>
><br>
> 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><mailto:<a href="mailto:columbus-request@lists.osc.edu" target="_blank">columbus-request@lists.osc.edu</a>>> wrote:<br>
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> 1. CASCI extraordinary memory demand (Aleksandr Zaichenko)<br>
> 2. Re: CASCI extraordinary memory demand (Hans Lischka)<br>
><br>
><br>
> ----------------------------------------------------------------------<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><mailto:<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><mailto:<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><mailto:<a href="mailto:BKkgUz6Qvc9A@mail.gmail.com" target="_blank">BKkgUz6Qvc9A@mail.gmail.com</a>>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> 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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> ------------------------------<br>
><br>
> 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><mailto:<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><mailto:<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><mailto:<a href="mailto:bc527a53-1a8d-4bea-b08a-30e2d1f800d1@univie.ac.at" target="_blank">bc527a53-1a8d-4bea-b08a-30e2d1f800d1@univie.ac.at</a>>><br>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
><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>
> > _______________________________________________<br>
> > Columbus mailing list<br>
> > <a href="mailto:Columbus@lists.osc.edu" target="_blank">Columbus@lists.osc.edu</a><mailto:<a href="mailto:Columbus@lists.osc.edu" target="_blank">Columbus@lists.osc.edu</a>><br>
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> End of Columbus Digest, Vol 128, Issue 3<br>
> ****************************************<br>
><br>
><br>
><br>
<br>
-----------------------------------------------------------<br>
Dr. Thomas Mueller<br>
Institute for Advanced Simulation (IAS)<br>
Juelich Supercomputing Centre (JSC)<br>
<br>
Phone: +49-2461-61-3175<br>
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E-mail: <a href="mailto:th.mueller@fz-juelich.de" target="_blank">th.mueller@fz-juelich.de</a><mailto:<a href="mailto:th.mueller@fz-juelich.de" target="_blank">th.mueller@fz-juelich.de</a>><br>
WWW: <a href="https://urldefense.com/v3/__http://www.fz-juelich.de/jsc__;!!KGKeukY!2PV65plkbC2jOJs8GCvlgFdK-TVvSY-Ucdp_ElqfU3gXtWxRyxXum-LB2zBBLGaIlX7vd8U9YQlHez8gTm2ANbLHI7g$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.fz-juelich.de/jsc__;!!KGKeukY!2PV65plkbC2jOJs8GCvlgFdK-TVvSY-Ucdp_ElqfU3gXtWxRyxXum-LB2zBBLGaIlX7vd8U9YQlHez8gTm2ANbLHI7g$</a> <<a href="https://urldefense.com/v3/__http://www.fz-juelich.de/jsc__;!!KGKeukY!299_IZMa5Vp7muhf8K6iPYwIexHTxOfp7tu7aD2I3kMWT9FVsBCo93QzOoP90-gSUOrqOiI7HdWjzaocX7jFJl0$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.fz-juelich.de/jsc__;!!KGKeukY!299_IZMa5Vp7muhf8K6iPYwIexHTxOfp7tu7aD2I3kMWT9FVsBCo93QzOoP90-gSUOrqOiI7HdWjzaocX7jFJl0$</a>><br>
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and member of the<br>
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End of Columbus Digest, Vol 128, Issue 7<br>
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