[gmx-users] GROMACS 4.5.4 keep crashing all the time.
mczwier at gmail.com
Thu Aug 18 18:58:48 CEST 2011
In my experience, the 4.5 series appears to be slightly less tolerant
of unstable systems than the 4.0 series. Try minimizing and/or
equilibrating your system longer. See
On Wed, Aug 17, 2011 at 7:16 PM, Itamar Kass (Med)
<itamar.kass at monash.edu> wrote:
> Hi Matthew,
> Thanks for the reply. First, I don't thinks it is poorly compiled bin, as I
> used both GROMACS compiled by me (on my machine) or by the sys-admin on
> Linux cluster or blue-gene.
> The simulations using 4.5.4 crashed giving LINCS error, which is not the
> case with 4.0.7 (using the same mdp and pdb files). Second, I don't thinks
> it is poorly compiled bin, as I used both GROMACS compiled with me (on my
> machine) or by the sys-admin on Linux cluster/blue-gene.
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