[molpro-user] Molpro-user Digest, Vol 74, Issue 7, an another failure example

[Jacek Koput]

Dear Gabriel and developers,

I am facing the same problem using Molpro 2010.1.26 (linux, ifort/icc 
14.0.3, mkl 11.1) and the input:

(some geometry defined, rohf reference)
multi
{acpf,maxit=40;core;save,6000.2}
(an another geometry)
multi
{acpf,maxit=40;core;start,6000.2,1}

In the CI part of the output:

Restart information restored from record 6000.2
(some "usual" lines)
  Overlap between present and previous reference vectors
                    1
          1     0.9991768
  insufficient memory available - require        337962386587649  have
              987134872

Perhaps, it is a bug in the 'start' command of the CI program?

Cheers,
Jacek

W dniu 2014-09-08 13:00, molpro-user-request at molpro.net napisał(a):
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>    1. CI restart problem (Gabriel Freitas)
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> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Sun, 7 Sep 2014 13:06:21 -0300
> From: Gabriel Freitas <gabrielnfreitas at gmail.com>
> To: molpro <molpro-user at molpro.net>
> Subject: [molpro-user] CI restart problem
> Message-ID:
> 	<CAOr-wM3zSij=NPL14e85-w7V_o9qz9scRpm8x8GMYFmeKjA+3A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear Molpro users/developers,
> 
> I'm trying to use a converged CI wavefunction (more specifically, the 
> ci
> vectors) as a guess for another CI calculation.
> 
> Even working with a closed-shell, very small system in a same geometry, 
> the
> program crashes asking for an impossibly large amount of memory.
> 
> One example below. The same output is given even if I change same 
> options
> in mrci saving/starting.
> 
> I appreciate very much any help.
> 
> Regards,
> 
> Gabriel
> 
> *INPUT*
> 
> 
> 
> 
> 
> 
> 
> 
> 
> *memory,60,MnosymR1=1.34344609 ang,geometry={          H;
> S,1,R1;}basis=aug-cc-pV(T+d)Z{rhf;wf,18,1,0;}{mrci;core,5;closed,7;wf,18,1,0;save,5400.1,5401.1,1}{mrci;wf,18,1,0;start,5400.1,1}*
> 
> *OUTPUT*
> (after converging first ci)
> 
> 
> * Wavefunction saved on  5400.1 Internal configurations saved on 
> 5401.1*
> 
> (second CI, after some lines)
> 
> 
> 
> 
> 
> 
> 
> 
> * Number of p-space configurations:   1 Overlap between present and
> previous reference vectors                   1         1
> 1.0000000 insufficient memory available - require     
> 112652603903961664
> have              59999239 the request was for real words*
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