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lammps/examples/min/log.min.22Jan08.linux.1
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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)
1 by 1 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 = 1.69054 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 -0.53947527 0 2.7202221 17.961553 933.59779
Loop time of 0.178504 on 1 procs for 500 steps with 841 atoms
Pair time (%) = 0.115572 (64.7446)
Neigh time (%) = 0.0305917 (17.1378)
Comm time (%) = 0.000834465 (0.467477)
Outpt time (%) = 0.012027 (6.73768)
Other time (%) = 0.019479 (10.9124)
Nlocal: 841 ave 841 max 841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7729 ave 7729 max 7729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 2.1483 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 3.2655218 -0.53947527 0 2.7202221 17.962424 933.55255
600 3.2655218 -2.7918184 0 0.467879 2.3687829 978.86967
700 3.2655218 -2.8484405 0 0.41125693 2.5617944 970.87845
800 3.2655218 -2.8653234 0 0.39437404 2.8341532 959.29931
900 3.2655218 -2.8709903 0 0.3887071 2.8615917 957.77926
1000 3.2655218 -2.875841 0 0.38385645 2.8424963 962.97893
1100 3.2655218 -2.8773559 0 0.38234149 2.8331831 966.27062
1200 3.2655218 -2.8779916 0 0.38170577 2.8383813 966.23993
1300 3.2655218 -2.877995 0 0.38170241 2.8377343 966.07015
1400 3.2655218 -2.8779951 0 0.38170231 2.8385866 965.76227
1500 3.2655218 -2.8779951 0 0.38170231 2.8358421 966.69888
Loop time of 2.96182 on 1 procs for 1000 steps with 841 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.5394752732 -2.87799510218 -2.87799510218
Force two-norm initial, final = 2031.66 4.61875e-05
Force max component initial, final = 297.987 7.7681e-06
Final line search alpha, max atom move = 1.40663e-08 1.09269e-13
Iterations, force evaluations = 1000 7616
Pair time (%) = 2.67288 (90.2446)
Neigh time (%) = 0.0491631 (1.65989)
Comm time (%) = 0.00455403 (0.153758)
Outpt time (%) = 0.0223653 (0.755121)
Other time (%) = 0.212854 (7.18659)
Nlocal: 841 ave 841 max 841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7067 ave 7067 max 7067 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7067
Ave neighs/atom = 8.40309
Neighbor list builds = 159
Dangerous builds = 0
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