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lammps/examples/comb/log.comb.Si.elastic.9Jan12.linux.1
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LAMMPS (10 Jan 2012)
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
units metal
atom_style charge
dimension 3
boundary p p p
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 512 atoms
mass 1 29.0
change_box triclinic
velocity all create 1.0 277387
pair_style comb
pair_coeff * * ffield.comb Si
neighbor 0.5 bin
neigh_modify every 20 delay 0 check no
fix 1 all box/relax aniso 0.0 vmax 0.001
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
thermo_modify norm yes
thermo 1
minimize 1.0e-14 1.0e-20 1000 10000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
Memory usage per processor = 385.344 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
0 1 -5.298087 -5.298216 -5.298216 0
1 1 -5.3007406 -5.3008696 -5.3008696 0
2 1 -5.3032941 -5.3034231 -5.3034231 0
3 1 -5.3057463 -5.3058753 -5.3058753 0
4 1 -5.3080963 -5.3082253 -5.3082253 0
5 1 -5.310343 -5.310472 -5.310472 0
6 1 -5.3124852 -5.3126142 -5.3126142 0
7 1 -5.3145219 -5.3146509 -5.3146509 0
8 1 -5.316452 -5.3165811 -5.3165811 0
9 1 -5.3182744 -5.3184034 -5.3184034 0
10 1 -5.319988 -5.320117 -5.320117 0
11 1 -5.3215916 -5.3217206 -5.3217206 0
12 1 -5.3230841 -5.3232131 -5.3232131 0
13 1 -5.3244643 -5.3245933 -5.3245933 0
14 1 -5.3257312 -5.3258602 -5.3258602 0
15 1 -5.3268835 -5.3270126 -5.3270126 0
16 1 -5.3279202 -5.3280492 -5.3280492 0
17 1 -5.3288399 -5.3289689 -5.3289689 0
18 1 -5.3296416 -5.3297706 -5.3297706 0
19 1 -5.330324 -5.330453 -5.330453 0
20 1 -5.3308859 -5.3310149 -5.3310149 0
21 1 -5.3313261 -5.3314551 -5.3314551 0
22 1 -5.3316434 -5.3317725 -5.3317725 0
23 1 -5.3318366 -5.3319656 -5.3319656 0
24 1 -5.3319044 -5.3320335 -5.3320335 0
25 1 -5.3319045 -5.3320335 -5.3320335 0
26 1 -5.3319045 -5.3320335 -5.3320335 0
Loop time of 0.641141 on 1 procs for 26 steps with 512 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-5.29821600825 -5.33203354013 -5.33203354013
Force two-norm initial, final = 799.113 0.221963
Force max component initial, final = 461.368 0.12815
Final line search alpha, max atom move = 0.000121927 1.5625e-05
Iterations, force evaluations = 26 37
Pair time (%) = 0.512635 (79.9566)
Neigh time (%) = 0.121496 (18.95)
Comm time (%) = 0.00175428 (0.273619)
Outpt time (%) = 0.00022912 (0.0357363)
Other time (%) = 0.00502706 (0.78408)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 225280 ave 225280 max 225280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 225280
Ave neighs/atom = 440
Neighbor list builds = 3
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
unfix 1
run 1
WARNING: No fixes defined, atoms won't move (verlet.cpp:52)
Memory usage per processor = 384.352 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
26 1 -5.3319045 -5.3320335 -5.3320335 0
27 1 -5.3319045 -5.3320335 -5.3320335 0
Loop time of 0.0137792 on 1 procs for 1 steps with 512 atoms
Pair time (%) = 0.0137219 (99.5847)
Neigh time (%) = 0 (0)
Comm time (%) = 3.69549e-05 (0.268194)
Outpt time (%) = 9.77516e-06 (0.0709416)
Other time (%) = 1.04904e-05 (0.0761325)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 225280 ave 225280 max 225280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 225280
Ave neighs/atom = 440
Neighbor list builds = 0
Dangerous builds = 0
### copy lines after this to any input script for elastic calculations ###
## Elastic constants calculations: strain box, measure box stress
## strain x, measure s_x, s_y, s_z, s_yz:
## calculates C11, C12, C13 and C14
fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471)
run 10
Memory usage per processor = 384.81 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
27 21.201945 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -8.8447721e-06 -8.4498844e-06 -3.4721654e-06
28 21.202157 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -9.2168914e-06 -8.6256272e-06 -2.98407e-06
29 21.202369 21.201945 21.201945 0 0 0 310358.27 310352.06 310352.06 -8.4833253e-06 -7.9020222e-06 -2.5493378e-06
30 21.202581 21.201945 21.201945 0 0 0 420331.84 420315.03 420315.03 -8.8006585e-06 -8.0215558e-06 -3.3761116e-06
31 21.202793 21.201945 21.201945 0 0 0 530306.27 530274.45 530274.45 -8.5096512e-06 -7.6252451e-06 -5.0268132e-06
32 21.203005 21.201945 21.201945 0 0 0 640281.55 640230.33 640230.33 -8.1652807e-06 -8.8525987e-06 -6.7073981e-06
33 21.203217 21.201945 21.201945 0 0 0 750257.69 750182.67 750182.67 -8.0727845e-06 -7.9112719e-06 -5.5575991e-06
34 21.203429 21.201945 21.201945 0 0 0 860234.68 860131.46 860131.46 -8.7195464e-06 -8.420001e-06 -3.5539889e-06
35 21.203641 21.201945 21.201945 0 0 0 970212.53 970076.71 970076.71 -9.1912771e-06 -8.7423147e-06 -6.3680082e-06
36 21.203853 21.201945 21.201945 0 0 0 1080191.2 1080018.4 1080018.4 -8.7416032e-06 -8.6889515e-06 -6.1602475e-06
37 21.204065 21.201945 21.201945 0 0 0 1190170.8 1189956.6 1189956.6 -8.263469e-06 -8.460557e-06 -2.753541e-06
Loop time of 0.165838 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.163672 (98.694)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000379562 (0.228875)
Outpt time (%) = 0.00165892 (1.00032)
Other time (%) = 0.000127316 (0.076771)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 225280 ave 225280 max 225280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 225280
Ave neighs/atom = 440
Neighbor list builds = 0
Dangerous builds = 0
## strain z, measure s_z: calculates C33
fix 2 all deform 1 z scale 1.0001 remap x
compute perfz all stress/atom pair
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10
Memory usage per processor = 385.268 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
37 21.204065 21.201945 21.201945 0 0 0 1300151.2 1299891.2 1299891.2 -8.5068051e-06 -8.341735e-06 -1.0682601e-05
38 21.204065 21.201945 21.202157 0 0 0 1300151.2 1299891.2 1299891.2 -8.6917976e-06 -8.5608798e-06 -9.949746e-06
39 21.204065 21.201945 21.202369 0 0 0 1410093.3 1409811.3 1409839.5 -3.943896e-06 -5.7881281e-06 -1.2222307e-05
40 21.204065 21.201945 21.202581 0 0 0 1520031.8 1519727.8 1519788.6 5.9268724e-07 -7.7433557e-06 -1.0823479e-05
41 21.204065 21.201945 21.202793 0 0 0 1629966.8 1629640.8 1629738.6 -4.0790828e-06 -7.9582315e-06 -8.9045388e-06
42 21.204065 21.201945 21.203005 0 0 0 1739898.2 1739550.3 1739689.4 -7.4637325e-06 -7.3819089e-06 -1.0844825e-05
43 21.204065 21.201945 21.203217 0 0 0 1849826.1 1849456.2 1849641.1 -1.3091771e-07 -7.8351404e-06 -1.0877554e-05
44 21.204065 21.201945 21.203429 0 0 0 1959750.5 1959358.6 1959593.7 5.9909083e-06 -6.7621843e-06 -1.1562738e-05
45 21.204065 21.201945 21.203641 0 0 0 2069671.3 2069257.4 2069547.1 5.3697607e-06 -7.5476906e-06 -1.0171025e-05
46 21.204065 21.201945 21.203853 0 0 0 2179588.5 2179152.7 2179501.4 7.4559059e-06 -8.3858486e-06 -1.0113393e-05
47 21.204065 21.201945 21.204065 0 0 0 2289502.3 2289044.4 2289456.5 8.1389548e-06 -7.1328807e-06 -1.1707174e-05
Loop time of 0.1659 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.163715 (98.6829)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000379801 (0.228934)
Outpt time (%) = 0.00167823 (1.01159)
Other time (%) = 0.000127077 (0.0765986)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 225280 ave 225280 max 225280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 225280
Ave neighs/atom = 440
Neighbor list builds = 0
Dangerous builds = 0
## strain yz, measure s_yz: calculates C44
fix 2 all deform 1 yz erate 0.0001 remap x
compute perfyz all stress/atom pair
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10
Memory usage per processor = 385.725 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
47 21.204065 21.201945 21.204065 0 0 0 2399412.4 2398932.6 2399412.4 1.2782265e-05 -8.2784107e-06 -1.164883e-05
48 21.204065 21.201945 21.204065 0 0 4.2408131e-07 2399412.4 2398932.6 2399412.4 1.2881164e-05 -7.8749849e-06 -1.141759e-05
49 21.204065 21.201945 21.204065 0 0 8.4816261e-07 2399412.4 2398932.6 2399412.4 1.3132327e-05 -8.5857827e-06 219.84282
50 21.204065 21.201945 21.204065 0 0 1.2722439e-06 2399412.4 2398932.6 2399412.4 1.3429026e-05 -6.4875418e-06 439.68565
51 21.204065 21.201945 21.204065 0 0 1.6963252e-06 2399412.4 2398932.6 2399412.4 1.3087502e-05 -5.472218e-06 659.52848
52 21.204065 21.201945 21.204065 0 0 2.1204065e-06 2399412.4 2398932.6 2399412.4 1.331305e-05 -1.5510903e-07 879.37131
53 21.204065 21.201945 21.204065 0 0 2.5444878e-06 2399412.4 2398932.6 2399412.4 1.3029158e-05 1.0452072e-06 1099.2141
54 21.204065 21.201945 21.204065 0 0 2.9685691e-06 2399412.4 2398932.6 2399412.4 1.245497e-05 3.791633e-06 1319.057
55 21.204065 21.201945 21.204065 0 0 3.3926505e-06 2399412.4 2398932.6 2399412.4 1.2748824e-05 8.154608e-06 1538.8998
56 21.204065 21.201945 21.204065 0 0 3.8167318e-06 2399412.4 2398932.6 2399412.4 1.3488082e-05 1.0240753e-05 1758.7426
57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2915317e-05 1.3717899e-05 1978.5855
Loop time of 0.165923 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.163732 (98.6796)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000390053 (0.235081)
Outpt time (%) = 0.00167251 (1.008)
Other time (%) = 0.000128269 (0.0773065)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 225280 ave 225280 max 225280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 225280
Ave neighs/atom = 440
Neighbor list builds = 0
Dangerous builds = 0
## strain xy, measure s_xy: calculates C66
fix 2 all deform 1 xy erate 0.0001 remap x
compute perfxy all stress/atom pair
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10
Memory usage per processor = 386.183 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2363897e-05 1.9987719e-05 2198.4283
58 21.204065 21.201945 21.204065 4.240389e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2859108e-05 1.9237788e-05 2198.4283
59 21.204065 21.201945 21.204065 8.480778e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 219.84283 -0.00012237462 2198.4283
60 21.204065 21.201945 21.204065 1.2721167e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 439.68565 -0.00026263658 2198.4283
61 21.204065 21.201945 21.204065 1.6961556e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 659.52847 -0.00040342648 2198.4283
62 21.204065 21.201945 21.204065 2.1201945e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 879.37129 -0.00054391257 2198.4283
63 21.204065 21.201945 21.204065 2.5442334e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1099.2141 -0.00068552355 2198.4283
64 21.204065 21.201945 21.204065 2.9682723e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1319.0569 -0.00082718719 2198.4283
65 21.204065 21.201945 21.204065 3.3923112e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1538.8998 -0.00096788602 2198.4283
66 21.204065 21.201945 21.204065 3.8163501e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1758.7426 -0.0011099011 2198.4283
67 21.204065 21.201945 21.204065 4.240389e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1978.5854 -0.0012526114 2198.4283
Loop time of 0.166279 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.164098 (98.6882)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000380278 (0.228698)
Outpt time (%) = 0.00167036 (1.00455)
Other time (%) = 0.000130653 (0.0785748)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 225280 ave 225280 max 225280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 225280
Ave neighs/atom = 440
Neighbor list builds = 0
Dangerous builds = 0
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