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
Thanks,
Alcides
--- El jue 3-jul-08, ggroenh <[EMAIL PROTECTED]> escribió:
De: ggroenh <[EMAIL PROTECTED]>
Asunto: [gmx-users] Re: QMMM memory problem
Para: gmx-users@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?
Gerrit
>
>
> 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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