[gmx-users] Re: Bug fixed in Gromacs-CPMD qmmm interface
cseifert at bph.ruhr-uni-bochum.de
Thu Feb 15 13:22:25 CET 2007
as Mr Biswas has written, I'm testing gmx-3.3.1_qmmm-1.3.1 on differend
architectures. There seems to be a problem, if you install differend
'versions' of gmx (e.g. +double, -double, +mpi, -mpi) into the same
prefix-path. In this case, the forces become infinite after the QM-Step.
Workaround: use differend prefixes for the differend versions.
On Tuesday 13 February 2007 22:13, Pradip K Biswas wrote:
> Hello Gromacs-CPMD qmmm users:
> I found some compiler/hardware senitive bugs in the Gromacs-CPMD
> qmmm interface release gmx-3.3.1_qmmm-1.3 and fixed them. It has now
> solved the problem reported by Gireesh M Krishnan few days back and is
> working fine in AMD x86-64, with GNU/Linux 2.6.9.
> I am waiting for further test results currently conducted by Christian
> Seifart in some other systems to put up this new version
> gmx-3.3.1_qmmm-1.3.1 in our qmmm site:
> **As of now, THIS NEW VERSION IS AVAILABLE AT:
> You are encouraged to use this new version and report us, if there is any
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