On Wed, Feb 16, 2011 at 2:44 PM, Gerrit Groenhof ggro...@gwdg.de wrote:
What is your path to the gaussian executable?
GAUSS_EXE=/software/g03gromacs/g03
GAUSS_DIR=/software/g03gromacs/g03
In this directories are all gaussian l*.exe files.
DEVEL_DIR=/software/g03gromacs/g03/modlinks
Txema
Are you trying to run with more than one thread?
If so, try mdrun -nt 1
Gerrit
1. Re: gromacs QM/MM compilation with gaussian (Txema Mercero)
2. Re: Periodic Boundary Conditions g_mindist -pi (ifat shub)
3. Re: Re: Periodic Boundary Conditions g_mindist -pi (Mark Abraham)
I get the same error which I attach this time:
-
Back Off! I just backed up md.log to ./#md.log.8#
Reading file topol.tpr, VERSION 4.5.3 (single precision)
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 24
QMlevel: RHF/6-31G
number of CPUs for gaussian
What is your path to the gaussian executable?
Gerrit
On 16 Feb 2011, at 14:39, Txema Mercero wrote:
I get the same error which I attach this time:
-
Back Off! I just backed up md.log to ./#md.log.8#
Reading file topol.tpr, VERSION 4.5.3 (single precision)
QM/MM
(Txema
Mercero) (Txema Mercero)
--
Message: 1
Date: Wed, 16 Feb 2011 14:39:30 +0100
From: Txema Mercero jm.merc...@ehu.es
Subject: Re: [gmx-users] Re: gromacs QM/MM compilation with gaussian
(Txema Mercero
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