[EMAIL PROTECTED] 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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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