Alexey Zeifman wrote:
Hi!
When I'm using double precision calculations, for instance minimization with mdrun_d, I receive infinite forces on the 1 atom each time. But running simple mdrun with quite the same parameters results in normal minimization. I've compiled source code of gromacs-3.3.3, gromacs-4.0 and i always have this problem. Maybe there's some hints for compiling double precision version in Mandriva 2008?
Thank you, Alexey Zeifman
It could be a compiler problem obviously. Which version do you use?
On the other hand one should expect slightly different results in single
and double precision.
But if this is reproducible please submit a bugzilla. I have a vague
recollection that there was something ike this previously as well in
bugzilla.
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