Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/examples/min/log.min.7Jul09.linux.1
f4cc5550f7e2lammm-master-deprecated

Last Change
Raw File

log.min.7Jul09.linux.1
View Options

LAMMPS (7 Jul 2009)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
dimension 2
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)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 800 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 2.5
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
dump 1 all atom 100 dump.min
thermo 100
run 1000
Memory usage per processor = 1.70423 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
200 3.3041082 -0.77000277 0 2.5299752 15.602653
300 3.3840228 -0.84859211 0 2.5312006 15.188203
400 3.3916063 -0.85694601 0 2.5304208 15.383853
500 3.3136052 -0.77935263 0 2.5301106 15.833296
600 3.3888915 -0.85213741 0 2.532518 15.162759
700 3.2123658 -0.67642058 0 2.5319297 16.31058
800 3.3016845 -0.76574803 0 2.5318094 15.639063
900 3.4631643 -0.92710879 0 2.5317266 14.770503
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
Loop time of 0.347681 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.231485 (66.5796)
Neigh time (%) = 0.0640256 (18.4151)
Comm time (%) = 0.00844383 (2.42862)
Outpt time (%) = 0.0124822 (3.59012)
Other time (%) = 0.0312445 (8.98655)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 316 ave 316 max 316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7741 ave 7741 max 7741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7741
Ave neighs/atom = 9.67625
Neighbor list builds = 203
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 2.39088 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
1050 3.3142629 -2.8174407 0 0.49267933 1.6822296
1100 3.3142629 -2.861848 0 0.44827203 1.6310185
1150 3.3142629 -2.8703989 0 0.4397212 1.6365187
1200 3.3142629 -2.8767671 0 0.433353 1.5906071
1250 3.3142629 -2.8943976 0 0.41572246 1.5744935
1300 3.3142629 -2.9007186 0 0.40940147 1.6309092
1311 3.3142629 -2.9007796 0 0.40934051 1.632784
Loop time of 0.452104 on 1 procs for 311 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.779185181879 -2.90077747697 -2.90077956617
Force two-norm initial, final = 1916.37 0.588145
Force max component initial, final = 301.855 0.143685
Final line search alpha, max atom move = 0.00336226 0.000483107
Iterations, force evaluations = 311 1065
Pair time (%) = 0.371798 (82.2373)
Neigh time (%) = 0.0210452 (4.65495)
Comm time (%) = 0.00599194 (1.32534)
Outpt time (%) = 0.0146515 (3.24075)
Other time (%) = 0.0386171 (8.54165)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 321 ave 321 max 321 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7027 ave 7027 max 7027 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7027
Ave neighs/atom = 8.78375
Neighbor list builds = 67
Dangerous builds = 0
c4science · Help