Hi,
You don't want to mess with the topology, you will be simulating a quit
different
system when you turn off constraints. Also Gromacs does not optimize based
on names, since the name might not say anything about the molecule.
I don't know what effect of what optimizations you want to test,
bu
Hi,
i have the following problem: (GROMACS 4.0.5)
when i simulated water in serial on our cluster with the brendsen or
v-rescale thermostat i get to high temperatures (300 K goes in very
short time up to around 425 K). If i simulate in parallel or at my local
machine i get no problems. Also if
.
Please keep us updated on this issue, since things like this should
never happen (unless there is a compiler bug).
Berk
> Date: Fri, 5 Mar 2010 14:41:02 +0100
> From: schl...@uni-mainz.de
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Turn-off water optimisation
>
>
+0100
> > From: schl...@uni-mainz.de
> > To: gmx-users@gromacs.org
> > Subject: Re: [gmx-users] Turn-off water optimisation
> >
> > Hi,
> > i have the following problem: (GROMACS 4.0.5)
> >
> > when i simulated water in serial on our cluster with the br
ly the same tpr file on your local machine
and the cluster?
You probably want to update to version 4.0.7 to be sure you have
all the latest bugfixes.
Please keep us updated on this issue, since things like this should
never happen (unless there is a compiler bug).
Berk
Date: Fri, 5 Mar 2010
Hi all,
to summerize the
seems really like a compiler problem. i have now compiled 4.0.5 with gcc
and had no problems.
i don't really know which icc compiler it was (but had send the guy who
installed gromacs a mail), but with 'which icc' i find:
/share/apps/intel/cce/9.1.046/bin/icc
i will t
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