kumud agarwal wrote:
Hi
During mdrun I got the following
Program mdrun, VERSION 4.5.5
Source code file: domdec.c, line: 6005
Fatal error:
Domain decomposition does not support simple neighbor searching, use
grid searching or use particle decomposition
What is the problem here?
You've set "nstype = simple" in the .mdp file, and as the error says, you can't
do that when invoking the DD algorithm. If you need simple neighbor searching,
use the (slower) particle decomposition (mdrun -pd), otherwise set "nstype =
grid" to be compatible with DD.
-Justin
--
========================================
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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