Dear all,
Here with I have attached the log file for water (TIP3P) system.
The simulation stops with error saying out range atoms cannot compute pppm.
I have read the suggestions in lammps forum I read, but I could not figure out why it is showing #IND in log file.
Please help me out with this error.
Here the system is not subjected to minimization because fix shake is used during equilibration.
----------------- Init Section -----------------
include “system.in.init”
units real
atom_style full
bond_style harmonic
angle_style charmm
pair_style lj/cut/coul/long 10
kspace_style pppm 1.0e-5
neigh_modify every 10 delay 0 check yes
----------------- Atom Definition Section -----------------
read_data “water.txt”
orthogonal box = (-77 -70 -22) to (77 70 200)
2 by 1 by 2 MPI processor grid
reading atoms …
40449 atoms
scanning bonds …
1 = max bonds/atom
scanning angles …
1 = max angles/atom
reading bonds …
26966 bonds
reading angles …
13483 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
----------------- Settings Section -----------------
include “water.settings”
pair_coeff 1 1*2 0 0
pair_coeff 2 2 0.102 3.188
bond_coeff 1 450 0.9572
angle_coeff 1 55 104.52 0 0
----------------- Run Section -----------------
dump 2 all dcd 10 dump_for_equi.dcd
fix 1 all shake 1e-6 200 1 b 1 a 1
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
13483 = # of frozen angles
velocity all create 1.0 1234546 dist gaussian
fix 2 all nvt temp 1.0 100.0 100
thermo 100
thermo_style custom step temp press vol etotal
thermo_modify norm no flush yes
timestep 1
run 60000
PPPM initialization …
G vector (1/distance) = 0.278015
grid = 96 90 128
stencil order = 5
estimated absolute RMS force accuracy = 0.00413591
estimated relative force accuracy = 1.24552e-005
using double precision FFTs
3d grid and FFT values/proc = 378785 276480
SHAKE stats (type/ave/delta) on step 0
1 0.999801 0.00338986
1 109.504 0.227523
Memory usage per processor = 56.7143 Mbytes
Step Temp Press Volume TotEng
0 1 -1.#IND 4786320 4.6862508e+009