[gmx-users] Error using double precision

David van der Spoel spoel at xray.bmc.uu.se
Mon Aug 20 13:18:18 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.
that means the trajectory is quite different from SP.
> I energy minimized the system in d.p. and it is still running after 710 ps. 

this also changes the trajectory, so the error need not be related to 
the precision. when it happens again please try to investigate what 
happened to the structure just before the crash.

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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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