On 7/9/12 9:46 AM, [email protected] wrote:
With the mentioned below options I get the following error:
Fatal error:
1 particles communicated to PME node 1 are more than 2/3 times the cut-off
out of the domain decomposition cell of their charge group in dimension x.
This usually means that your system is not well equilibrated.
But it does not occur immediatly but only at step
Step 695, time 1.39 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 2.011725, max 78.611298 (between atoms 3778 and 3781)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
3782 3785 92.2 1.3061 0.2785 0.1090
3782 3784 93.0 0.1055 0.2552 0.1090
3782 3783 91.0 0.1062 0.3086 0.1090
3204 3206 89.6 0.1449 1.0256 0.1449
3204 3205 89.7 0.1010 0.9949 0.1010
Is there something wrong with my temperature coupling?
I doubt it. Decrease your timestep (as I've said twice now) and try again with
something sensible for dt.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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