[gmx-users] Double precision gives infinite force while single doesn't
David van der Spoel
spoel at xray.bmc.uu.se
Sat Oct 18 10:02:23 CEST 2008
Alexey Zeifman wrote:
> 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
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
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