Error NPT simulation - Need Urgent Help - Reg

From: Mani Kandan (manikandand5110_at_gmail.com)
Date: Wed Aug 29 2018 - 11:35:02 CDT

Dear all,
                      I am getting the following error while running NPT
simulation. I am running NPT after minimization, but in minimization, there
is no problem. NPT is running for 60 steps and showing this error. The same
code runs very well when system dimensions of 100 A. Kindly help me in this
regard.

The last position output (seq=60) takes 0.198 seconds, 535.676 MB of memory
in use
WRITING VELOCITIES TO RESTART FILE AT STEP 60
FINISHED WRITING RESTART VELOCITIES
ERROR: Margin is too small for 25467 atoms during timestep 67.
ERROR: Incorrect nonbonded forces and energies may be calculated!
FATAL ERROR: High global exclusion count! (1282894 vs 868383) System
unstable or pairlistdist or cutoff too close to periodic cell size.

FATAL ERROR: See http://www.ks.uiuc.edu/Research/namd/bugreport.html

Regards,

MANIKANDAN D

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