[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:
> 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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-- 
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.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se



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