mirror of https://github.com/lammps/lammps.git
116 lines
4.5 KiB
Groff
116 lines
4.5 KiB
Groff
LAMMPS (22 Jan 2008)
|
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
|
|
|
units lj
|
|
dimension 2
|
|
boundary s s p
|
|
atom_style atomic
|
|
|
|
lattice sq2 0.8442
|
|
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
|
region box block 0 20 0 20 -0.1 0.1
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
|
2 by 2 by 1 processor grid
|
|
create_atoms 1 box
|
|
Created 841 atoms
|
|
mass 1 1.0
|
|
|
|
velocity all create 5.0 87287 loop geom
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0
|
|
pair_modify shift yes
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
fix 1 all nve
|
|
fix 2 all wall/reflect xlo xhi ylo yhi
|
|
fix 3 all enforce2d
|
|
|
|
dump 1 all atom 50 dump.min
|
|
|
|
thermo 100
|
|
|
|
run 500
|
|
Memory usage per processor = 1.68047 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 5 -2.3392224 0 2.6518596 5.2514392 947.65505
|
|
100 3.3097379 -0.63883378 0 2.6650009 17.070807 943.40014
|
|
200 3.3080762 -0.6288886 0 2.6732874 17.04277 941.19268
|
|
300 3.3787956 -0.69098843 0 2.6817808 16.831266 939.23341
|
|
400 3.3724983 -0.65871066 0 2.7077725 17.321124 935.66558
|
|
500 3.2655218 -0.53947532 0 2.7202221 17.961553 933.5978
|
|
Loop time of 0.331249 on 4 procs for 500 steps with 841 atoms
|
|
|
|
Pair time (%) = 0.0336406 (10.1557)
|
|
Neigh time (%) = 0.00937784 (2.83105)
|
|
Comm time (%) = 0.21005 (63.4114)
|
|
Outpt time (%) = 0.0165854 (5.00693)
|
|
Other time (%) = 0.0615957 (18.595)
|
|
|
|
Nlocal: 210.25 ave 213 max 207 min
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
Nghost: 80.5 ave 85 max 78 min
|
|
Histogram: 1 1 1 0 0 0 0 0 0 1
|
|
Neighs: 1932.25 ave 2011 max 1878 min
|
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
|
|
Total # of neighbors = 7729
|
|
Ave neighs/atom = 9.19025
|
|
Neighbor list builds = 100
|
|
Dangerous builds = 0
|
|
|
|
min_style cg
|
|
minimize 1.0e-16 1.0e-16 2000 20000
|
|
Memory usage per processor = 2.13823 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
500 3.2655218 -0.53947532 0 2.7202221 17.962423 933.55255
|
|
600 3.2655218 -2.7937912 0 0.46590627 2.3734536 977.59412
|
|
700 3.2655218 -2.8475351 0 0.41216236 2.6076008 966.90337
|
|
800 3.2655218 -2.8642481 0 0.39544933 2.8437164 954.79638
|
|
900 3.2655218 -2.8694679 0 0.39022957 2.8748519 952.24201
|
|
1000 3.2655218 -2.8750401 0 0.3846573 2.8381948 952.45791
|
|
1100 3.2655218 -2.8806997 0 0.37899774 2.8637062 955.32239
|
|
1200 3.2655218 -2.8828075 0 0.3768899 2.8570958 959.68528
|
|
1300 3.2655218 -2.8924026 0 0.36729488 2.8365883 960.6309
|
|
1400 3.2655218 -2.8930364 0 0.36666108 2.8441244 962.40489
|
|
1500 3.2655218 -2.9003629 0 0.35933455 2.8254524 962.68407
|
|
1600 3.2655218 -2.9070345 0 0.35266293 2.850024 963.46045
|
|
1700 3.2655218 -2.9075342 0 0.35216329 2.845873 963.37846
|
|
1800 3.2655218 -2.9075376 0 0.35215987 2.842893 964.32817
|
|
1900 3.2655218 -2.9075383 0 0.35215916 2.8397901 965.36065
|
|
2000 3.2655218 -2.9075383 0 0.35215911 2.8395142 965.44981
|
|
2100 3.2655218 -2.9075383 0 0.3521591 2.8436298 964.05174
|
|
2200 3.2655218 -2.9075383 0 0.3521591 2.842818 964.32681
|
|
2205 3.2655218 -2.9075383 0 0.3521591 2.842818 964.32681
|
|
Loop time of 9.216 on 4 procs for 1705 steps with 841 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-0.539475324067 -2.90753834001 -2.90753834001
|
|
Force two-norm initial, final = 2031.66 2.66327e-05
|
|
Force max component initial, final = 297.987 3.89961e-06
|
|
Final line search alpha, max atom move = 7.28834e-10 2.84217e-15
|
|
Iterations, force evaluations = 1705 13427
|
|
|
|
Pair time (%) = 1.36367 (14.7968)
|
|
Neigh time (%) = 0.031518 (0.341992)
|
|
Comm time (%) = 4.829 (52.398)
|
|
Outpt time (%) = 0.0586754 (0.636669)
|
|
Other time (%) = 2.93313 (31.8265)
|
|
|
|
Nlocal: 210.25 ave 216 max 203 min
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
Nghost: 85 ave 86 max 83 min
|
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
Neighs: 1762.75 ave 1856 max 1582 min
|
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
|
|
Total # of neighbors = 7051
|
|
Ave neighs/atom = 8.38407
|
|
Neighbor list builds = 333
|
|
Dangerous builds = 0
|