[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 

> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

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

More information about the gromacs.org_gmx-users mailing list