Dear all,
I have been running GMX331. Recently I have encountered a documented
restraint problem: "More than 8 graph edges per atom". See:
* http://www.gromacs.org/pipermail/gmx-developers/2007-March/002060.html
* http://www.gromacs.org/pipermail/gmx-developers/2006-April/001591.html
Rather than modify the code as suggested in those threads (as I was
unsure of the results) my first thought was to use the newly released
GMX3.3.2 as I assumed that the problem had been submitted to bugzilla
and thus fixed in 3.3.2.
However, my problems have worsened - mdrun in 3.3.2 appears to have a
problem. This is the output after beginning a production run:
5000000 steps, 10000.0 ps.
-------------------------------------------------------
Program mdrun, VERSION 3.3.2
Source code file: network.c, line: 437
Routine should not have been called:
gmx_sumi
I am running ordinary solvated protein molecular dynamics using both
distance and orientation restraints.
My control simulation - which does not have the "More than 8 graph edges
per atom" problem and therefore runs fine in 3.3.1 also flags the same
error in mdrun 3.3.2.
I have also installed GMX3.3.2 on 3 different machines and still have
the same problems.
I have searched google but no hits yet.
Anyone with ideas?
Cheers Mitch
--
Mitchell Jon Stanton-Cook
PhD Student
Biomolecular modelling group
University of Queensland
[EMAIL PROTECTED]
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