[Columbus] Error in MCSCF optimization

[Thomas Mueller]

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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