output.lammps

# LAMMPS input script by Simon Gravelle
# This input is part of a tutorial from https://lammpstutorials.github.io
# Last tested using the 2Aug2023 stable LAMMPS version
# This file was released under the GNU general public license v3.0

# measure charges
#compute charge1 type1 property/atom q
#compute charge2 type2 property/atom q
#compute charge3 type3 property/atom q
#compute charge4 type4 property/atom q
#compute q1 type1 reduce ave c_charge1
#compute q2 type2 reduce ave c_charge2
#compute q3 type3 reduce ave c_charge3
#compute q4 type4 reduce ave c_charge4
#variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3+count(type4)*c_q4

# measure density
#variable mtot equal count(type1)*1.008+count(type2)*12.0107+count(type3)*15.9994+count(type4)*1.008
#variable rho equal ${mtot}/vol # g/mol/A3
#variable rho_SI equal v_rho/1000/6.022e23*1e30 # kg/m3

# measure charge
#fix myat1 all ave/time 1000 1 1000 v_qtot c_q1 c_q2 c_q3 c_q4 file totalcharge.dat
#fix myat2 all ave/time 1000 1 1000 v_rho_SI v_rho file density.dat

# measure reaxtivity
#fix myspc all reaxff/species 10 10 100 species.dat

thermo 1000

#write_dump all atom dump.lammpstrj
#dump mydmp all xtc 5 dump.xtc
dump dmp all custom 10 dump.lammpstrj id type q x y z