[Columbus] Error in MCSCF optimization

[Felix Plasser]

Dear Felipe,

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...

-Felix


On 2017-03-20 11:12, Thomas Mueller wrote:
> On Mon, 20 Mar 2017, Filipe Belarmino wrote:
>
>   Dear Felipe,
>
>   ivmode=3 means that an eigenvalue problem of the size
>   of the reference space is done and O(nref**2) space
>   is needed. The error message indicates that you
>   exceed the available memory in this step.
>
>   Try instead
>
>    ivmode=8
>    nrfitr=30
>
>   which forces subspace type reference space diagonalization
>   with a memory consumption of O(nref).
>
>  Best,
>
>  Thomas
>
>>
>> Dear developers for Columbus7.0.,
>>
>>
>> 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
>> doesn't continue. I have got the following error:
>>
>>
>> ===================================================================== 
>> using                      1  npartitions of size                     1
>> .
>>
>> pliste=   0
>>  using                      1  npartitions of 
>> size                     1 .
>> pliste=   0
>>  Main memory management:
>>  global                1 DP per process
>>  vdisk                 0 DP per process
>>  stack                 0 DP per process
>>  core         4194303999 DP per process
>>  bummer (warning):resetting maxbl4 to 2**20-1 1048575
>>
>>  intermediate da file sorting parameters:
>>  nbuk=   2 lendar=   32767 nipbk=   21844 nipsg=4190363142
>>   waiting after driverwrap ....                     0
>>  Allocating             4194303999  for ci step ...
>>  bummer (fatal):strefv: (loc3-totfre)=             1384359863
>> bummer
>> ===================================
>> #################################################
>>
>>
>> The ciudgin was thus made:
>>
>>  &input
>>  NTYPE = 0,
>>  GSET = 0,
>>   DAVCOR =10,
>>  NCOREL = 58
>>  NROOT = 1
>>  IVMODE = 3
>>  NBKITR = 1
>>  NVBKMN = 1
>>  RTOLBK = 1e-4,
>>  NITER = 30
>>  NVCIMN = 1
>>  RTOLCI = 1e-4,
>>  NVCIMX = 3
>>  NVRFMX = 3
>>  NVBKMX = 3
>>  IDEN  = 1
>>  CSFPRN = 10,
>> /&end
>>
>> ####################################
>>
>>
>> How can I fix that?
>>
>>
>> Sincerely,
>>
>>
>> Filipe Belarmino.
>>
>> Departamento de Química
>> Universidade Federal da Paraíba
>>
>>
>>
>
> -----------------------------------------------------------
> Dr. Thomas Mueller
> Institute for Advanced Simulation (IAS)
> Juelich Supercomputing Centre (JSC)
>
> Phone:  +49-2461-61-3175
> Fax:    +49-2461-61-6656
> E-mail: th.mueller at fz-juelich.de
> WWW:    http://www.fz-juelich.de/jsc/
>
> JSC is the coordinator of the
> John von Neumann Institute for Computing (NIC)
> and member of the
> Gauss Centre for Supercomputing (GCS)
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-- 
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
felix.plasser at univie.ac.at
http://homepage.univie.ac.at/felix.plasser/
Tel.: +43-1-4277-52757

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