Tanos Franca wrote:
Dear gmx users,
Does someone know how to deal with the error mesage bellow ?
The DD geometry depends upon the configuration of the system, constraints
applied, cutoffs, and any other special restraints (like distance restraints)
that may be present. The error message suggests that you decrease the number of
DD cells, which I would suggest you try. This makes each DD cell larger and
thus capable of handling longer interactions. There are minimum size limits
defined in the log file; if the system changes much then these can become invalid.
-Justin
With my best regards,
Tanos C. C. Franca.
Program mdrun, VERSION 4.5.4
Source code file: domdec_con.c, line: 693
Fatal error:
DD cell 2 1 0 could only obtain 273 of the 275 atoms that are connected
via constraints from the neighboring cells. This probably means your
constraint lengths are too long compared to the domain decomposition
cell size. Decrease the number of domain decomposition grid cells or
lincs-order.
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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