[gmx-users] Error using double precision

David van der Spoel spoel at xray.bmc.uu.se
Mon Aug 20 15:50:59 CEST 2007

edvin.erdtman at nat.oru.se wrote:
>>> Ok (you didn't say that in the first mail...).
>>> Does it also happen on one processor?
>> I Haven't tested in d.p.
>>> After how many steps does it happen? (see Marks mail).
>> after 300000 steps, that is 600 ps.
>> I energy minimized the system in d.p. and it is still running after 
>> 710 ps. 
> No had stopped at 710 ps...
> Why is it then working with single precision?
> -Edvin
it's difficult to say, it could be coincidence but could also be due to 
a problem in the software. is this 3.3.1? you are welcome to submit a 
bugzilla, but we would like to have a system that crashes in ten steps 
in DP but not in SP...

David van der Spoel, Ph.D.
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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