Good day, Dr.
I thought I had done all the pair_coeffs but it seems like it is not the case, May you please assist me. Thank you very much!
Please see my log file:
LAMMPS (19 Mar 2020)
using 4 OpenMP thread(s) per MPI task
sample ALD process for a half cycle only
units real
dimension 3
processors * * *
boundary p p p
read data
atom_style charge
read_data crystal2.data
orthogonal box = (0 0 0) to (80.92 80.92 80.92)
1 by 1 by 1 MPI processor grid
reading atoms …
32000 atoms
read_data CPU = 0.062501 secs
potential
include pot2.mod
Setup potential
pair_style buck/coul/long 8.0 13.0
pair_coeff 1 1 28538.42 0.172 34.5778 #Al-Al
pair_coeff 1 3 28538.42 0.172 34.5778 #Al-O
pair_coeff 3 3 9022.790 0.265 85.0921 #O-O
pair_coeff 2 2 5907.000 0.125 0.00000 #Si-Si
pair_coeff 2 3 50306.10 0.161 46.2978 #Si-O
pair_coeff 3 3 9022.790 0.265 85.0921 #O-O
pair_coeff 4 4 28538.42 0.172 34.5778 #H-H
pair_coeff 3 4 311.9700 0.250 0.00000 #O-H P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996)
pair_coeff 3 3 9022.790 0.265 85.0921 #O-O
MD parameters
kspace_style ewald 1.0e-5
neighbor 2.0 bin
neigh_modify every 1 check yes
timestep 1.0
energy minimization
minimize 1.0e-10 1.0e-10 100000 100000
WARNING: Using ‘neigh_modify every 1 delay 0 check yes’ setting during minimization (…/min.cpp:190)
Ewald initialization …
WARNING: System is not charge neutral, net charge = 23112 (…/kspace.cpp:313)
using 12-bit tables for long-range coulomb (…/kspace.cpp:332)
G vector (1/distance) = 0.243964
estimated absolute RMS force accuracy = 0.00453478
estimated relative force accuracy = 1.36563e-05
KSpace vectors: actual max1d max3d = 16700 20 34460
kxmax kymax kzmax = 20 20 20
ERROR: All pair coeffs are not set (…/pair_buck_coul_long.cpp:290)
Last command: minimize 1.0e-10 1.0e-10 100000 100000