Hi LAMMPS users,
I’m trying to do a minimization of a system (surface + water) in a box, using REAXFF (in particular reax/c).
This is the script:
clear
units real
dimension 3
boundary p p p
atom_style charge
neighbor 3.0 bin
neigh_modify delay 0 every 1 check yes
# --------------------Atom definition--------------------------------
read_data ./common/box080113.data
# --------------------Force Field------------------------------------
pair_style reax/c NULL
pair_coeff * * ffield.reax 4 6 2 3
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
# --------------------Output-----------------------------------------
thermo_style custom step etotal pe ke temp press vol
thermo 2
dump 1 all custom 10 ./dcd/box090113.xyz.* id element type q x y z
dump_modify 1 sort id element Ca Cl H O
restart 20 ./restart/box090113.restart
# --------------------Minimization-----------------------------------
min_style sd
min_modify dmax 0.1 line backtrack
minimize 1.0e-4 1.0e-6 100 1000
# --------------------SIMULATION DONE--------------------------------
print "All done!"
print "MD Minimization/equilibration of the system is completed"
I obtain this log output:
LAMMPS (11 Jan 2012)
Reading data file …
orthogonal box = (0 0 0) to (40 40 110)
2 by 2 by 4 MPI processor grid
13757 atoms
Setting up minimization …
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
Memory usage per processor = 12.69 Mbytes
Step TotEng PotEng KinEng Temp Press Volume
0 -698764.95 -698764.95 0 0 220882.12 176000
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
2 -721395.65 -721395.65 0 0 205237.91 176000
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
4 -722555.26 -722555.26 0 0 214084.92 176000
6 -725951.16 -725951.16 0 0 219650.82 176000
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
WARNING: Fix qeq/reax CG convergence failed (fix_qeq_reax.cpp:606)
8 -913316.72 -913316.72 0 0 -2370941.8 176000
Loop time of 43.023 on 16 procs for 8 steps with 13757 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-698764.948455 -913342.592689 -913316.721121
Force two-norm initial, final = 73983.8 3.82744e+07
Force max component initial, final = 40356.3 2.78482e+07
Final line search alpha, max atom move = 3.42414e-15 9.5356e-08
Iterations, force evaluations = 8 42
Pair time () = 23.0985 (53.6887)**
**Neigh time () = 0.0228235 (0.0530495)
Comm time () = 4.68583 (10.8914)**
**Outpt time () = 0.000347763 (0.000808319)
Other time (%) = 15.2155 (35.366)
Nlocal: 859.812 ave 1210 max 564 min
Histogram: 1 1 3 2 2 3 1 2 0 1
Nghost: 8281.25 ave 8508 max 7991 min
Histogram: 1 1 1 3 0 3 3 0 0 4
Neighs: 481613 ave 707510 max 282500 min
Histogram: 1 0 3 1 4 2 4 0 0 1
Total # of neighbors = 7705801
Ave neighs/atom = 560.137
Anyone could help me???
What is my error???