Hello, I’m quite new to LAMMPS and have encountered an error when running TIP4P. Does anyone know what the problem is? Thank you.
units real
atom_style full
region box block -15 15 -15 15 -15 15
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
mass 1 15.9994
mass 2 1.008
pair_style lj/cut/tip4p/long 1 2 1 1 0.15 9.0
pair_coeff 1 1 0.1550 3.1536
pair_coeff 2 2 0.0 1.0
kspace_style pppm/tip4p 1.0e-5
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
bond_style zero
bond_coeff 1 0.9574
angle_style zero
angle_coeff 1 104.52
molecule water tip3p.mol
create_atoms 0 random 10 34564 NULL mol water 25367 overlap 1.33
replicate 3 3 3
set type 1 charge -1.040
set type 2 charge 0.520
fix shake all shake 0.0001 20 0 b 1 a 1
minimize 1.0e-6 1.0e-8 1000 10000
reset_timestep 0
timestep 1.0
velocity all create 10.0 12345 mom yes rot yes dist gaussian
fix lowT all nvt temp 10.0 10.0 100.0
thermo_style custom step temp press etotal pe ke density
thermo 1000
run 100000
unfix lowT
write_data lowTeq.data nocoeff
fix ramp all npt temp 10 300 1000.0 iso 1 1 1000.0
thermo 10000 # thermo every 10 ps
run 1000000 # 1 ns = 1,000,000 steps
unfix ramp
fix npt_prod all npt temp 300 300 100.0 iso 1 1 1000.0
thermo 10000
run 500000 # 0.5 ns = 500,000 steps
unfix npt_prod
reset_timestep 0
fix nvt_prod all nvt temp 300 300 100.0
dump 1 all atom 500 tip4pim.atom
reset_timestep 0
thermo 10000
run 2000000 # 2 ns = 2,000,000 steps
write_data tip4pim.data nocoeff
here is a bit of my log file:
fix ramp all npt temp 10 10 100.0 iso 1 1 1000.0
thermo 10000 # thermo every 10 ps
run 1000000 # 1 ns = 1,000,000 steps
PPPM initialization …
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/src/kspace.cpp:342)
G vector (1/distance) = 0.38969045
grid = 108 108 108
stencil order = 5
estimated absolute RMS force accuracy = 0.00035343658
estimated relative force accuracy = 1.0643638e-06
using double precision FFTW3
3d grid and FFT values/proc = 89182 58320
Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.54 | 16.81 Mbytes
Step Temp Press TotEng PotEng KinEng Density
100000 9.3649972 0.50454991 -2329.8345 -2344.8809 15.046335 0.011079731
110000 11.621354 -2.6843562 -2360.6199 -2379.2914 18.671526 0.073664966
ERROR: Out of range atoms - cannot compute PPPM (src/src/KSPACE/pppm_tip4p.cpp:101)
Last command: run 1000000 # 1 ns = 1,000,000 steps