I’m trying to run the input script below, but I’m getting an error message, that lammps cannot find the thermo_custom variable name.
I’ve been pouring over the manual for the past couple of hours, and am still doing so trying to figure out what I’m missing in this simple error, specifically in the manual sections on the variable, thermo, and thermo_style , commands.
I tried using the command line switch, “lmp -var peperh20 < inputfile”, and “lmp -var peperh20 0.0 < inputfile>”, in one of my efforts.
Can someone spot what I am missing?
Should there be a “variable” command at the beginning of this input script?
respectfully,
units real
dimension 3
boundary p p p
atom_style full
read_data Ice.dat
create groups
group ox type 2
group hy type 1
set charges - beside manually
set group ox charge -0.830
set group hy charge 0.415
TIP3P Potential Parameters
pair_style lj/cut/coul/long 10.0
pair_coeff 1 1*2 0.000 0.000
pair_coeff 2 2 0.102 3.188
bond_style harmonic
bond_coeff 1 450 0.9572
angle_style harmonic
angle_coeff 1 55 104.52
kspace_style pppm 1.0e-5 #final npt relaxation
fix 1 all shake 1e-6 200 0 b 1 a 1
velocity all create 1.0 1234546 dist gaussian
fix 2 all npt temp 1.0 100.0 1000.0 iso 1.0 1.0 1000.0
#Computes
#Compute averages and save to file
compute myRDF all rdf 500 1 1 1 2 2 2
fix 3 all ave/time 2 100 5000 c_myRDF file tip3p.rdf mode vector
neighbor 2.0 bin
neigh_modify delay 0 every 10 check yes
thermo 100
thermo_style custom step temp v_peperh2o press vol
thermo_modify norm no flush yes
#dumps
dump waterdump all atom 5000 298K.1Bar.dump
restart 10000 298K.1Bar.restart
#run variables
timestep 0.5
run 60000