Joe Joe wrote:
Hi All,
I get the following error when running replica exchange. I have 32
replica's with each replica running on 4 processors (128 total). How do
I decrease the domain decomposition cell size, -dss? What should I set
it to?
<snip>
You're getting some hints from mdrun, I'd start there:
-------------------------------------------------------
Program mdrun_mpi, VERSION 4.0.4
Source code file: domdec_con.c, line: 679
Fatal error:
DD cell 5 0 0 could only obtain 96 of the 108 atoms that are connected
via vsites from the neighboring cells. This probably means your vsite
lengths are too long compared to the domain decomposition cell size.
Decrease the number of domain decomposition grid cells or use the -rcon
option of mdrun.
-------------------------------------------------------
...So manually set -dd and/or -rcon.
-Justin
--
========================================
Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
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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