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. _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
