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<p>Dear Felipe,</p>
<p>You are doing an MCSCF geometry optimization, right? Since
COLUMBUS 7.0 it is no longer necessary to take the detour via the
CI program. You just make the MCSCF input and choose geometry
optimization with SA-MCSCF gradients in control.run. This is what
I did during my PhD thesis. I hope it is fairly intuitive to
use...<br>
</p>
<p>-Felix<br>
</p>
<br>
<div class="moz-cite-prefix">On 2017-03-20 11:12, Thomas Mueller
wrote:<br>
</div>
<blockquote
cite="mid:alpine.LSU.2.11.1703201105350.25785@zam1273.zam.kfa-juelich.de"
type="cite">On Mon, 20 Mar 2017, Filipe Belarmino wrote:
<br>
<br>
Dear Felipe,
<br>
<br>
ivmode=3 means that an eigenvalue problem of the size
<br>
of the reference space is done and O(nref**2) space
<br>
is needed. The error message indicates that you
<br>
exceed the available memory in this step.
<br>
<br>
Try instead
<br>
<br>
ivmode=8
<br>
nrfitr=30
<br>
<br>
which forces subspace type reference space diagonalization
<br>
with a memory consumption of O(nref).
<br>
<br>
Best,
<br>
<br>
Thomas
<br>
<br>
<blockquote type="cite">
<br>
Dear developers for Columbus7.0.,
<br>
<br>
<br>
I have tried to do a MCSCF optimization with CI gradients for 4
states. The energies in mcscfsm.sp are ok, but after that the
calculation
<br>
doesn't continue. I have got the following error:
<br>
<br>
<br>
=====================================================================
using 1 npartitions of
size 1
<br>
.
<br>
<br>
pliste= 0
<br>
using 1 npartitions of
size 1 .
<br>
pliste= 0
<br>
Main memory management:
<br>
global 1 DP per process
<br>
vdisk 0 DP per process
<br>
stack 0 DP per process
<br>
core 4194303999 DP per process
<br>
bummer (warning):resetting maxbl4 to 2**20-1
1048575
<br>
<br>
intermediate da file sorting parameters:
<br>
nbuk= 2 lendar= 32767 nipbk= 21844 nipsg=4190363142
<br>
waiting after driverwrap .... 0
<br>
Allocating 4194303999 for ci step ...
<br>
bummer (fatal):strefv: (loc3-totfre)= 1384359863
<br>
bummer
<br>
===================================
<br>
#################################################
<br>
<br>
<br>
The ciudgin was thus made:
<br>
<br>
&input
<br>
NTYPE = 0,
<br>
GSET = 0,
<br>
DAVCOR =10,
<br>
NCOREL = 58
<br>
NROOT = 1
<br>
IVMODE = 3
<br>
NBKITR = 1
<br>
NVBKMN = 1
<br>
RTOLBK = 1e-4,
<br>
NITER = 30
<br>
NVCIMN = 1
<br>
RTOLCI = 1e-4,
<br>
NVCIMX = 3
<br>
NVRFMX = 3
<br>
NVBKMX = 3
<br>
IDEN = 1
<br>
CSFPRN = 10,
<br>
/&end
<br>
<br>
####################################
<br>
<br>
<br>
How can I fix that?
<br>
<br>
<br>
Sincerely,
<br>
<br>
<br>
Filipe Belarmino.
<br>
<br>
Departamento de Química
<br>
Universidade Federal da Paraíba
<br>
<br>
<br>
<br>
</blockquote>
<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 class="moz-txt-link-abbreviated" href="mailto:th.mueller@fz-juelich.de">th.mueller@fz-juelich.de</a>
<br>
WWW: <a class="moz-txt-link-freetext" href="http://www.fz-juelich.de/jsc/">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>
Forschungszentrum Juelich GmbH
<br>
52425 Juelich
<br>
Sitz der Gesellschaft: Juelich
<br>
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B
3498
<br>
Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher
<br>
Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt
(Vorsitzender),
<br>
Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt,
<br>
Prof. Dr. Sebastian M. Schmidt
<br>
------------------------------------------------------------------------------------------------
<br>
------------------------------------------------------------------------------------------------
<br>
<br>
<br>
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<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
<a class="moz-txt-link-abbreviated" href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a>
<a class="moz-txt-link-freetext" href="http://homepage.univie.ac.at/felix.plasser/">http://homepage.univie.ac.at/felix.plasser/</a>
Tel.: +43-1-4277-52757</pre>
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