E.Elavazhagan wrote:
Hai folks,
Thanks for ur previous valuable suggestions.
On executing the mdrun command we get the following error.
mdrun -v -s pr -e pr -o pr -c after_pr -nice +5 -g pr_log
-------------------------------------------------------
Program mdrun, VERSION 3.3.1
Source code file: clincs.c, line: 559
Fatal error:
Too many LINCS warnings (10716) - aborting to avoid logfile runaway.
This normally happens when your system is not sufficiently
equilibrated,or if yo
u are changing lambda too fast in free energy simulations.
If you know what you are doing you can adjust the lincs warning threshold
in your mdp file, but normally it is better to fix the problem.
Then we tried by changing the Berendsen temp coupling with Nose-Hoover
temp coupling also the pme_order 6 to lower values.
This will be irrelevant in all likely scenarios.
On the manual 3.2 the lamda value is in the range of 0.8to 1.25.Let us
come to know where can we do these lamda alternation or how to tackle
this problem .Herewith I have attached my pr.mdp file for ur kind glance.
There are two possibilities listed in the helpful error message. What
makes you think your system is sufficiently equilibrated?
Mark
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