[gmx-users] Error using double precision

[David van der Spoel]

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