From: Rohit Modee (rohit.modee_at_research.iiit.ac.in)
Date: Mon Aug 13 2018 - 03:26:13 CDT
Dear All,
I am running REMD simulations. have divided 100 ns into 5 jobs of 20 ns each.
my job0 of 20 ns is complete but when i start job1 from checkpoint files from job0 it gives me following error at 22ns
Reason: REPLICA 9 FATAL ERROR: Periodic cell has become too small for original patch grid!
Possible solutions are to restart from a recent checkpoint,
increase margin, or disable useFlexibleCell for liquid simulation.
can some one please explain what this error technically means.
i am already using margin of 1 A my water box is cubic with l=50 A
in log file i get this value "PME GRID DIMENSIONS 54 54 54" why is this 54 instead of 50.
what effect will it have if
1. I restart job1 with margin as more than 1.
regards,
Rohit
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