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lammps/examples/min/log.5Oct16.min.g++.1
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LAMMPS (5 Oct 2016)
# 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 MPI 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
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 4
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 4
thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 22 22 1
Memory usage per processor = 2.47843 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 -0.85213743 0 2.532518 15.162759
700 3.2123675 -0.67642318 0 2.5319289 16.310565
800 3.3016275 -0.76569171 0 2.5318087 15.639335
900 3.4639203 -0.92788002 0 2.5317104 14.765912
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
Loop time of 0.201747 on 1 procs for 1000 steps with 800 atoms
Performance: 2141296.412 tau/day, 4956.705 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12879 | 0.12879 | 0.12879 | 0.0 | 63.84
Neigh | 0.051049 | 0.051049 | 0.051049 | 0.0 | 25.30
Comm | 0.0043695 | 0.0043695 | 0.0043695 | 0.0 | 2.17
Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04
Modify | 0.011838 | 0.011838 | 0.011838 | 0.0 | 5.87
Other | | 0.005622 | | | 2.79
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 317 ave 317 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7743 ave 7743 max 7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7743
Ave neighs/atom = 9.67875
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 = 3.60343 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
1050 3.3256788 -2.8361415 0 0.48538014 1.6090001
1100 3.3256788 -2.8661626 0 0.45535906 1.6175322
1150 3.3256788 -2.8783275 0 0.44319421 1.6293715
1200 3.3256788 -2.8838202 0 0.43770144 1.6393211
1250 3.3256788 -2.8956657 0 0.42585599 1.604841
1300 3.3256788 -2.9039122 0 0.41760945 1.6594733
1350 3.3256788 -2.9100776 0 0.4114441 1.7004165
1400 3.3256788 -2.9131297 0 0.40839199 1.7078217
1450 3.3256788 -2.9167506 0 0.40477104 1.7780477
1475 3.3256788 -2.9169436 0 0.4045781 1.7914542
Loop time of 0.231352 on 1 procs for 475 steps with 800 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.790781812776 -2.9169407756 -2.91694356781
Force two-norm initial, final = 1905.47 0.794548
Force max component initial, final = 343.392 0.268404
Final line search alpha, max atom move = 0.347566 0.0932881
Iterations, force evaluations = 475 940
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 81.29
Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 9.03
Comm | 0.0028048 | 0.0028048 | 0.0028048 | 0.0 | 1.21
Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03
Modify | 0.0020773 | 0.0020773 | 0.0020773 | 0.0 | 0.90
Other | | 0.01745 | | | 7.54
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 329 ave 329 max 329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6957 ave 6957 max 6957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6957
Ave neighs/atom = 8.69625
Neighbor list builds = 85
Dangerous builds = 0
Total wall time: 0:00:00
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