[gmx-users] DD cells - regd
rameshgromacs at gmail.com
Sat Jan 12 10:04:10 CET 2013
Dear GROMACS users,
After 20 ns production run, my simulation got crashed with the following
"DD cell 1 0 0 could only obtain 605 of the 606 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
or use the -rcon option of mdrun."
I have used the following options related to lincs in my .mdp file:
lincs_iter = 1
lincs_order = 4
now I want to restart my simulation, by making use of the "-rcon" option
with out disturbing lincs options as they are related to accuracy. Here
my doubt is how I can I select value for the -rcon to restart my simulation
? or Is there any better option to get rid of this error ?
Thank you in advance.
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