in.test

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#
# filename: "in.CaCO3_hybrid"
#
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# ---------------   System information   --------------------

boundary         p p p
neighbor         0.3 bin
neigh_modify     every 1 delay 10 check yes one 3000

#   build neighbor list every M times, but delay N steps after last build.
#   check yes/no if requiered to build new lists
#   one value = K, K = max number of neighbors in list

include "testsystem.in.init"     # Init Section

fix csinfo all property/atom i_CSID
read_data "testsystem.data" fix csinfo NULL CS-Info      # Atom Definition Section

include "testsystem.in.settings" # Settings Section

variable T equal 300                   # Kelvin

# ----------------- Run Section -----------------

timestep         0.5
minimize         1.0e-7 1.0e-7 1000 1000   # some fixes needs to be unfixed before minimize is enabled!

velocity         all create ${T} 432323 rot yes dist gaussian

fix              1 all nvt temp ${T} ${T} 100.0

thermo_style     custom step press temp pe
thermo           100 # every this time step should be printed to screen

dump             Dump all custom 1000 test-0.lammpstrj id type q x y z fx fy fz vx vy vz

run              100000

write_data       testsystem.data
write_restart    testsystem.restart

# ----------------------- End -----------------------