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Hi Thomas, I used the colinp script for generation of the CI inputs and didn't modify anything additionally in the ciudg inputs. It can mean that there is a bug in the preparations script generating inconsistent / not initialized input parameters</div>
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<div dir="ltr"><div>Hi Thomas, <br></div><div><br></div><div>I used the colinp script for generation of the CI inputs and didn't modify anything additionally in the ciudg inputs. It can mean that there is a bug in the preparations script generating inconsistent / not initialized input parameters or something is wrong in the cuidg memory management. I will try to use different computational parameters and let you know, if I will fix it. <br></div><div><br></div><div>For the SOCI, my goal was to perform non-perturbative variational SOC initially (if I understand the given Columbus example with Eu1 correctly). For the test case I tried to generate (10,10,10,10) roots for the odd multiplicities and to perform this rassi like calculation, but unfortunately due to this memory allocation trouble I couldn't do it and tried to test just the ground state CI-calculation that failed too as you can see. I have taken into account that for the non-perturbative iterative SOC I have had to reduce problem size further, but the tests were failed, therefore I asked you about it. It is anyway important to have the CI-only calculation as basic non-correlated reference. Please let me know if I need to know anything about the calculations setup. </div><div><br></div><div>About this actinides ground state yes. It is a very non-trivial system, therefore we study it. <br></div><div><br></div><div>PS. Is there a way to print-out/define the Omega quantum number of the SO states of the diatomic molecule?<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 15:42, Thomas Mueller <<a href="mailto:th.mueller@fz-juelich.de">th.mueller@fz-juelich.de</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">On Tue, 25 Mar 2025, Aleksandr Zaichenko wrote:<br>
<br>
AO-MO trafo is fine.<br>
DRT construction is fine<br>
<br>
The ci part may indicate some overflows probably because some<br>
variables are not initialized.<br>
<br>
I'd suspect that you created with this CASCI calculation a<br>
very special case which somehow crashes the memory management.<br>
<br>
What might be a good idea is to simply retain say the lowest<br>
two VOs and allow single and double excitations - this will<br>
increase your csf space by a factor of 4 - so no problem.<br>
This is a standard case and should work; then remove the<br>
doubles and check again, finally try the CASCI.<br>
<br>
SOCI with CASCI(20o,6e) is not easy.<br>
With actinides the ground state is not well-separated,<br>
so you will likely need all spin multiplicities<br>
(7,5,3,1). The basis set size is the same as for a<br>
determinant basis. 6e in 40 spin orbitals<br>
gives rise to 40*39*38*37*36*35/720 determinants<br>
(and in this case also CSFs).<br>
Also you will have to compute a (possibly large)<br>
number of roots. Symmetry would help a lot here.<br>
<br>
Thomas<br>
<br>
<br>
<br>
<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<br>
> 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<br>
> 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<br>
> 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<br>
> 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<br>
> else? This problem does not look good.<br>
> <br>
> Best,<br>
> Aleksandr<br>
> <br>
> вт, 25 мар. 2025 г. в 05:16, Thomas Mueller <<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>> wrote:<br>
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> ><br>
> > 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>><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>
> > 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>
> > -------------- next part --------------<br>
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> ><br>
> > ------------------------------<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>><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>
> > 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><br>
> > > <a href="https://lists.osu.edu/mailman/listinfo/columbus" rel="noreferrer" target="_blank">https://lists.osu.edu/mailman/listinfo/columbus</a><br>
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> ><br>
> > 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>
> Fax: +49-2461-61-6656<br>
> E-mail: <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!0yZ1lNcWpwCzXW4W6ew2MCSzrCW1lFJ8gxK7hyOYfbW5CxLK3UUtFwbqOLNBlb7srwO2Kl-wNvPvRPYxGbNpjGo$" rel="noreferrer" target="_blank">http://www.fz-juelich.de/jsc</a><br>
><br>
> JSC is the coordinator of the<br>
> John von Neumann Institute for Computing (NIC)<br>
> and member of the<br>
> Gauss Centre for Supercomputing (GCS)<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>
Fax: +49-2461-61-6656<br>
E-mail: <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!0yZ1lNcWpwCzXW4W6ew2MCSzrCW1lFJ8gxK7hyOYfbW5CxLK3UUtFwbqOLNBlb7srwO2Kl-wNvPvRPYxGbNpjGo$" rel="noreferrer" target="_blank">http://www.fz-juelich.de/jsc</a><br>
<br>
JSC is the coordinator of the<br>
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and member of the<br>
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-----------------------------------------------------------</blockquote></div>