Hello, I am using LAMMPS for the first time, and I am trying to make a box of water with SPC model, and boil it, and get the pair correlation function. However, I get this warning: No fixes with time integration, atoms won’t move (src/verlet.cpp:60). And, I am just really not sure if my code is great…
Thank You !
units real
atom_style full
dimension 3
boundary p p p
region box block 0.0 24.639 0.0 24.639 0.0 24.639 # ID, Type, lengths
create_box 2 box bond/types 1 angle/types 1 &
extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 # nb types, ID, nb types
mass 1 15.9994
mass 2 1.008
pair_style lj/cut/coul/cut 10.0
pair_coeff 1 1 0.1553 3.166
pair_coeff 1 2 0.0 1.0
pair_coeff 2 2 0.0 1.0
bond_style zero
bond_coeff 1 1.0
angle_style zero
angle_coeff 1 104.5
molecule water spce.mol.txt
create_atoms 0 random 500 3454 NULL mol water 2537 # Randomly placed 1500 particules with Seed, molecule with name
fix rigid all shake 0.0001 10 10000 b 1 a 1
run 0 post no
reset_timestep 0
velocity all create 300.0 5463576
fix integrate all nvt temp 294.0 394.0 1.0
#Compute RDF and save to file
compute myRDF all rdf 50 1 2
fix 1 all ave/time 100 1 100 c_myRDF[*] file tmp1.rdf mode vector
fix 2 all ave/time 100 1 100 c_myRDF[1] c_myRDF[2] c_myRDF[3] file tmp2.rdf mode vector
thermo_style custom step temp press etotal density pe ke
thermo 1000
run 10000 upto
write_data tip4p.data nocoeff