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lammps/examples/comb/log.comb.Si.elastic.9Jan12.linux.4
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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 2 by 2 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 = 384.499 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 0.250753 on 4 procs for 26 steps with 512 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-5.29821600825 -5.33203354012 -5.33203354012
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 (%) = 0.132469 (52.8283)
Neigh time (%) = 0.0654684 (26.1087)
Comm time (%) = 0.0481624 (19.2071)
Outpt time (%) = 0.000469863 (0.187381)
Other time (%) = 0.00418389 (1.66853)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 56320 ave 72160 max 44000 min
Histogram: 1 0 0 2 0 0 0 0 0 1
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 = 383.507 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 0.00479984 on 4 procs for 1 steps with 512 atoms
Pair time (%) = 0.00358206 (74.6287)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00118113 (24.6076)
Outpt time (%) = 2.31266e-05 (0.48182)
Other time (%) = 1.35303e-05 (0.28189)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 56320 ave 72160 max 44000 min
Histogram: 1 0 0 2 0 0 0 0 0 1
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 = 383.965 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 -7.7070687e-06 -3.8058632e-06 -1.3983292e-05
28 21.202157 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -7.6074574e-06 -3.7702878e-06 -1.3585558e-05
29 21.202369 21.201945 21.201945 0 0 0 310358.27 310352.06 310352.06 -6.6668421e-06 -3.6792146e-06 -7.5669014e-06
30 21.202581 21.201945 21.201945 0 0 0 420331.84 420315.03 420315.03 -7.1762828e-06 -3.9709334e-06 -8.7117198e-06
31 21.202793 21.201945 21.201945 0 0 0 530306.27 530274.45 530274.45 -7.4146384e-06 -3.7098095e-06 -8.0407666e-06
32 21.203005 21.201945 21.201945 0 0 0 640281.55 640230.33 640230.33 -6.9144473e-06 -3.671388e-06 -9.8821526e-06
33 21.203217 21.201945 21.201945 0 0 0 750257.69 750182.67 750182.67 -6.8219511e-06 -3.598814e-06 -9.722063e-06
34 21.203429 21.201945 21.201945 0 0 0 860234.68 860131.46 860131.46 -5.8386453e-06 -4.1658869e-06 -1.1708597e-05
35 21.203641 21.201945 21.201945 0 0 0 970212.53 970076.71 970076.71 -6.7991828e-06 -4.0449303e-06 -1.4273588e-05
36 21.203853 21.201945 21.201945 0 0 0 1080191.2 1080018.4 1080018.4 -6.9471768e-06 -4.0342577e-06 -6.4647735e-06
37 21.204065 21.201945 21.201945 0 0 0 1190170.8 1189956.6 1189956.6 -6.5373474e-06 -3.5354897e-06 -7.4680016e-06
Loop time of 0.0582895 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.0428118 (73.4468)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0132927 (22.8047)
Outpt time (%) = 0.00210714 (3.61496)
Other time (%) = 7.78437e-05 (0.133547)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 56320 ave 72160 max 44000 min
Histogram: 1 0 0 2 0 0 0 0 0 1
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 = 384.423 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 -7.732683e-06 -3.9915672e-06 -1.0324e-05
38 21.204065 21.201945 21.202157 0 0 0 1300151.2 1299891.2 1299891.2 -7.6593976e-06 -3.7304432e-06 -1.0456341e-05
39 21.204065 21.201945 21.202369 0 0 0 1410093.3 1409811.3 1409839.5 -8.7024702e-06 -2.759233e-06 -1.2029488e-05
40 21.204065 21.201945 21.202581 0 0 0 1520031.8 1519727.8 1519788.6 -1.2521141e-05 -3.7197706e-06 -1.131869e-05
41 21.204065 21.201945 21.202793 0 0 0 1629966.8 1629640.8 1629738.6 -1.5294604e-05 -4.3451873e-06 -1.0193082e-05
42 21.204065 21.201945 21.203005 0 0 0 1739898.2 1739550.3 1739689.4 -2.1207246e-05 -2.4511495e-06 -1.127173e-05
43 21.204065 21.201945 21.203217 0 0 0 1849826.1 1849456.2 1849641.1 -2.2560537e-05 -4.0741022e-06 -1.0863324e-05
44 21.204065 21.201945 21.203429 0 0 0 1959750.5 1959358.6 1959593.7 -2.5883997e-05 -3.9545687e-06 -9.4637851e-06
45 21.204065 21.201945 21.203641 0 0 0 2069671.3 2069257.4 2069547.1 -3.1642953e-05 -3.5852953e-06 -1.0898899e-05
46 21.204065 21.201945 21.203853 0 0 0 2179588.5 2179152.7 2179501.4 -2.3043652e-05 -4.3067658e-06 -9.9049209e-06
47 21.204065 21.201945 21.204065 0 0 0 2289502.3 2289044.4 2289456.5 -2.4092416e-05 -3.0054153e-06 -1.0928783e-05
Loop time of 0.0580854 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.0426171 (73.3696)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0133364 (22.96)
Outpt time (%) = 0.00205803 (3.54311)
Other time (%) = 7.39098e-05 (0.127243)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 56320 ave 72160 max 44000 min
Histogram: 1 0 0 2 0 0 0 0 0 1
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 = 384.88 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 -2.394798e-05 -4.7607087e-06 -9.6708344e-06
48 21.204065 21.201945 21.204065 0 0 4.2408131e-07 2399412.4 2398932.6 2399412.4 -2.4658066e-05 -3.597391e-06 -1.0876843e-05
49 21.204065 21.201945 21.204065 0 0 8.4816261e-07 2399412.4 2398932.6 2399412.4 -2.4053995e-05 -6.6063638e-06 219.84282
50 21.204065 21.201945 21.204065 0 0 1.2722439e-06 2399412.4 2398932.6 2399412.4 -2.4549205e-05 -9.9312468e-06 439.68565
51 21.204065 21.201945 21.204065 0 0 1.6963252e-06 2399412.4 2398932.6 2399412.4 -2.4068225e-05 -1.3762013e-05 659.52848
52 21.204065 21.201945 21.204065 0 0 2.1204065e-06 2399412.4 2398932.6 2399412.4 -2.4051149e-05 -1.3256841e-05 879.37131
53 21.204065 21.201945 21.204065 0 0 2.5444878e-06 2399412.4 2398932.6 2399412.4 -2.387754e-05 -1.4584518e-05 1099.2141
54 21.204065 21.201945 21.204065 0 0 2.9685691e-06 2399412.4 2398932.6 2399412.4 -2.4606126e-05 -1.4511944e-05 1319.057
55 21.204065 21.201945 21.204065 0 0 3.3926505e-06 2399412.4 2398932.6 2399412.4 -2.4684392e-05 -1.3372817e-05 1538.8998
56 21.204065 21.201945 21.204065 0 0 3.8167318e-06 2399412.4 2398932.6 2399412.4 -2.4492996e-05 -1.3092483e-05 1758.7426
57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.4132261e-05 -1.5846735e-05 1978.5855
Loop time of 0.0582204 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.0425564 (73.0954)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0134656 (23.1287)
Outpt time (%) = 0.00212365 (3.64761)
Other time (%) = 7.46846e-05 (0.128279)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 56320 ave 72160 max 44000 min
Histogram: 1 0 0 2 0 0 0 0 0 1
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 = 385.338 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 -2.3903155e-05 -1.5495249e-05 2198.4283
58 21.204065 21.201945 21.204065 4.240389e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.4564147e-05 -1.6061611e-05 2198.4283
59 21.204065 21.201945 21.204065 8.480778e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 219.8428 -0.00015851218 2198.4283
60 21.204065 21.201945 21.204065 1.2721167e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 439.68561 -0.0003005522 2198.4283
61 21.204065 21.201945 21.204065 1.6961556e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 659.52844 -0.00044221512 2198.4283
62 21.204065 21.201945 21.204065 2.1201945e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 879.37126 -0.0005848827 2198.4283
63 21.204065 21.201945 21.204065 2.5442334e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1099.2141 -0.00072538515 2198.4283
64 21.204065 21.201945 21.204065 2.9682723e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1319.0569 -0.00086665461 2198.4283
65 21.204065 21.201945 21.204065 3.3923112e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1538.8997 -0.0010079945 2198.4283
66 21.204065 21.201945 21.204065 3.8163501e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1758.7425 -0.0011483945 2198.4283
67 21.204065 21.201945 21.204065 4.240389e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1978.5854 -0.0012892271 2198.4283
Loop time of 0.0581976 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.0426993 (73.3695)
Neigh time (%) = 0 (0)
Comm time (%) = 0.013256 (22.7775)
Outpt time (%) = 0.00216591 (3.72165)
Other time (%) = 7.64728e-05 (0.131402)
Nlocal: 128 ave 164 max 104 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost: 3073 ave 3097 max 3037 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 56320 ave 72160 max 45760 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 225280
Ave neighs/atom = 440
Neighbor list builds = 0
Dangerous builds = 0
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