Dear USERS,
I wanna simulate SPC/E water inside the box with Carbon as the wall. During this simulation I wanna apply “tersoff” as intra-molecular between C-C and LJ between O-O ,O-C. But, when I use the command bellow I got the error.
ERROR on proc 0: Cannot open Tersoff potential file C.tersoff (…/pair_tersoff.cpp:384)
Am I making a mistake?
Thanks in advance
My input
***************** Initialization *********************
units real
dimension 3
boundary p p p
atom_style full
read_data atmdata1.dat
group ox type 1
group hy type 2
group ca type 3
set group ox charge -0.8476
set group hy charge 0.4238
#set group ca charge 0.0000
#pair_style dpd/tstat 300.0 300.0 10.0 34387
#comm_style brick
#comm_modify vel yes
pair_style hybrid lj/cut 10.0 tersoff
pair_coeff * * tersoff C.tersoff NULL NULL C
pair_coeff 1 1 0.155300 3.169
pair_coeff 1 2 0.00000 0.04000
pair_coeff 1 3 0.093627 3.1900
pair_coeff 2 2 0.000000 0.0000
pair_coeff 2 3 0.000000 0.0000
pair_coeff 3 3 0.000000 0.0000
bond_style harmonic
bond_coeff 1 0.0 1.0
angle_style harmonic
angle_coeff 1 0.0 109.47
fix freeze_atom ca setforce 0.0 0.0 0.0
velocity ox create 300.0 34387 rot yes dist gaussian # for Oxygen
velocity hy create 300.0 34387 rot yes dist gaussian # for Hydrogen
kspace_style ewald 1.0e-6
*************** Setting ******************************
neighbor 2.0 bin
neigh_modify delay 0 every 10 check yes
thermo 100
thermo_style custom step elapsed dt time atoms
thermo_modify norm no flush yes
fix 2 all nvt temp 300.0 300.0 0.05
#fix 3 hy shake 0.0001 20 0 b 2 a 2
#compute 1 all pe/atom
#minimize 1.0e-4 1.0e-6 100 1000
#min_style cg
#dumps
dump trj all atom 500 wat.lammpstrj
#dump trj all waterdump all atom 500 dump.waterinfo
write_data waterinfo.data
write_restart waterinfo.restart
timestep 0.2
run 5000