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

[Andy May]

Jacek,

Molpro 2010.1.26 was created more than 2 years ago, and tested against 
the latest Intel compiler at the time (12.0.2). There have been a large 
number of changes since then, including changes to support Intel 14 
compiler, please download and install the latest version (currently 
2010.1.44) which should hopefully fix the problem.

Best wishes,

Andy

On 09/09/14 11:47, Jacek Koput wrote:
> 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):
>> Send Molpro-user mailing list submissions to
>>     molpro-user at molpro.net
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>>     http://www.molpro.net/mailman/listinfo/molpro-user
>> or, via email, send a message with subject or body 'help' to
>>     molpro-user-request at molpro.net
>>
>> You can reach the person managing the list at
>>     molpro-user-owner at molpro.net
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of Molpro-user digest..."
>>
>>
>> Today's Topics:
>>
>>    1. CI restart problem (Gabriel Freitas)
>>
>>
>> ----------------------------------------------------------------------
>>
>> 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*
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://www.molpro.net/pipermail/molpro-user/attachments/20140907/7e5f16b3/attachment-0001.html>
>>
>>
>> ------------------------------
>>
>> Subject: Digest Footer
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>> ------------------------------
>>
>> End of Molpro-user Digest, Vol 74, Issue 7
>> ******************************************
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user