[molpro-user] mxgrp too small in binput

Andy May MayAJ1 at cardiff.ac.uk
Fri Apr 11 10:27:27 BST 2014


I see where you got the 400 from, but shortly after it's redefined:

c...  give half the memory remaining to stuff dimensioned mxgrp
       mxgrp = min(maxbfn,(icorrm()/2)/(mxprim+mxcont*mxprim+7))

Since maxbfn is by default 4095, it appears the only way mxgrp could be 
lower is if the memory requested was small.

Can you post the input and output files?

Best wishes,


On 11/04/14 08:49, Paul Hatton wrote:
> One of our users has the same problem as discussed at http://www.molpro.net/pipermail/molpro-user/2001-September/000299.html on Molpro 2012.1 built from source on our HPC service. That posting in 2001 said:
> we are now in a position to, and intend to, engineer this restriction away, but for now you have to do what I recommend above.
> Before I go ahead and rebuild Molpro, has that been engineered away yet and should we be looking elsewhere? The current value is 400; what do we base our guesstimate on for the increased value, if that is still the problem?
> Thanks
> --
> Paul Hatton
> High Performance Computing and Visualisation Specialist
> IT Services, The University of Birmingham
> Ph: 0121-414-3994  Mob: 07785-977340  Skype: P.S.Hatton
> [Service Manager, Birmingham Environment for Academic Research]
> [    http://www.birmingham.ac.uk/bear ]
> [Also Technical Director, IBM Visual and Spatial Technology Centre]
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