[gmx-users] Re: QMMM memory problem

Alcides Nicastro alcides_nicastro at yahoo.com.ar
Thu Jul 3 22:37:42 CEST 2008

Yes. The system is a methane molecule with 30 waters (from spc). There are about 95 atoms. The QM subsystem is the methane. The GROMACS version is 3.3.1 and it was instaled (in single precision) in an AMD Athlon64 with Fedora Core 5 and 1.5 Gb RAM.
The options in .mpd file are:

QMMM        = yes
QMMM-grps    = ME
QMMMscheme    = normal
QMmethod    = RHF
QMbasis        = STO-3G
QMcharge    = 0


--- El jue 3-jul-08, ggroenh <ggroenh at gwdg.de> escribió:
De: ggroenh <ggroenh at gwdg.de>
Asunto: [gmx-users] Re: QMMM memory problem
Para: gmx-users at gromacs.org
Fecha: jueves, 3 de julio de 2008, 4:19 pm

Could you privide  more specific info about what system you ran, which  
gromacs version, and how gromacs was configured?


> Hello all:
> I'm tryng to perform a QM/MM simulation and the following error  
> arises inmediatly:
> "
> number of CPUs for gaussian = 1
> memory for gaussian = 50000000
> accuracy in l510 = 8
> NOT using cp-mcscf in l1003
> Level of SA at start = 0
> Segmentation fault
> "
> I understand that this is an insufficient memory problem. Is there  
> any solution for this?
> Thank you all
> alcides
> __________________________________________________________________________
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