[gmx-users] Error using double precision
David van der Spoel
spoel at xray.bmc.uu.se
Mon Aug 20 11:05:32 CEST 2007
edvin.erdtman at nat.oru.se wrote:
>> edvin.erdtman at nat.oru.se wrote:
>>> I installed both double and single precision gromacs on a new system. When running a membrane MD with double precision 8 processor mpi calc, this error appars in the error output file:
>> this usually means you have an unequilibrated system.
> But it worked with single precision! Or do I need to make a energy minimization first in DP?
Ok (you didn't say that in the first mail...).
Does it also happen on one processor?
After how many steps does it happen? (see Marks mail).
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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