[molpro-user] Insufficient Memory

Peter Knowles KnowlesPJ at cardiff.ac.uk
Fri Mar 21 14:41:03 GMT 2014

Dear Samir,

Without seeing your input, I can't say for sure, but it looks to me as if you are trying to do a very large calculation that even if you could find the memory, would take a very long time to complete. Unfortunately the error trap that you are hitting works at the level of individual memory requests, and therefore even if you provided what is indicated, there may very well be a subsequent request that wants even more. It might be sensible to make a controlled approach by first of all using a smaller active space.

As to the question of not being able to specify the memory, you could consider using the 'M' specifier - see http://www.molpro.net/info/2012.1/doc/manual/node56.html


On 18 Mar 2014, at 17:06, Samir Tohme <samstohme at gmail.com> wrote:

> Dear Molpro Developers and Users,
> I am running CASSCF/MRCI program at several points, and I am receiving the following error:
> Number of internal configurations:               124180
> Number of singly external configurations:       2194928
> Number of doubly external configurations:        409093
> Total number of contracted configurations:      2728201
> Total number of uncontracted configurations:   18561212
> insufficient memory available - require    162675800  have    112581103
> the request was for real words
> However, I am trying to increase the memory in the memory card to 400000000; but molpro is not able to read this input, knowing that the pc RAM specifications are equal to 8GB.
> Any help is appreciated.
> Best Wishes,
> Samir
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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