[gmx-users] memory error

Clinton King clintonking36 at chem.byu.edu
Mon May 9 19:55:11 CEST 2016

Does anyone know how to change the memory allocated to the QM part of a
QM/MM calculation?

I'm using the gau script linked to on this page
http://wwwuser.gwdg.de/~ggroenh/qmmm.html to connect to Gaussian 09

I'm setting a header to allocate 8 GB of memory and 8 processors to
Gaussian, but in the output I see this message:

"number of CPUs for gaussian = 1
memory for gaussian = 50000000"

and then I get a memory error.

I don't see any description of keywords in the manual to set the memory in
the mdp file, but maybe I'm missing something. Does anybody have any ideas?

Clinton King
Graduate Student
Chemistry Department
Brigham Young University

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