I found something very surprising when running NPT ensemble both with the Berendsen or Martyna-Tobias-Klein thermostat. I found only fluctuations in the the three principal axes but not the off diagonal matrix elements? I am using the following CONTROL file. Did I made any mistake? I found a simple problem with the test input for water with the DLPOLY package as well,
John
222-768-ice
integration verlet leapfrog
# System state information
temperature 80.00
pressure 1.000
# Ensemble specification
#ensemble npt berendsen 0.5 1.5
ensemble npt mtk 0.8 5.0
# Startup options
# Simulation controls
timestep 0.001
steps 150000
equilibration 5000
scale 10
print 10
stack 100
stats 10
trajectory 100 10 0
rdf 100
print rdf
print vaf
# Force cut-offs and controls
cutoff 10.00
rvdw cutoff 10.00
# Electrostatics controls
ewald precision 1.0E-6
shake 1.0E-6
# Job running time and closedown time
job time 100000.00
close time 10.000
finish
John S. Tse, Ph.D, D.Sc, FRS Canada
University Distinguished Professor
University of Saskatchewan Centennial Enhancement Chair
Canada Research Chair in Materials Science (2004-2018)
Department of Physics
116 Science Place
University of Saskatchewan
Saskatoon SK, S7N 5B2 Canada
Tel: (306) 966 6410
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