[gmx-users] Re: Bug fixed in Gromacs-CPMD qmmm interface

[Christian Seifert]

Hi,

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.

Regards,

Christian Seifert.


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:
> http://comppsi.csuohio.edu/groups/qmmm.html
>
> **As of now, THIS NEW VERSION IS AVAILABLE AT:
> http://comppsi.csuohio.edu/groups/people/biswas.html
>
> You are encouraged to use this new version and report us, if there is any
> problem.
>
> cheers,
> pb.