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lammps/examples/comb/log.comb.Si.elastic.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# 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 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
Memory usage per processor = 3.48277 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
0 1 -4.6295947 -4.6297237 -4.6297237 0
1 1 -4.6295947 -4.6297237 -4.6297237 0
Loop time of 0.134912 on 1 procs for 1 steps with 512 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-4.62972371535 -4.62972371535 -4.62972371535
Force two-norm initial, final = 8.18751e-13 8.09492e-13
Force max component initial, final = 6.66134e-14 6.32272e-14
Final line search alpha, max atom move = 0.5 3.16136e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.134555 (99.7354)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000179768 (0.133248)
Outpt time (%) = 0 (0)
Other time (%) = 0.000177145 (0.131304)
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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
unfix 1
run 1
Memory usage per processor = 2.56725 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
1 1 -4.6295947 -4.6297237 -4.6297237 0
2 1 -4.6295947 -4.6297237 -4.6297237 0
Loop time of 0.0448859 on 1 procs for 1 steps with 512 atoms
Pair time (%) = 0.0447719 (99.7461)
Neigh time (%) = 0 (0)
Comm time (%) = 7.10487e-05 (0.158288)
Outpt time (%) = 2.5034e-05 (0.0557724)
Other time (%) = 1.78814e-05 (0.0398375)
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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
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]
run 10
Memory usage per processor = 3.02501 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
2 21.724 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.380202e-06 -2.066638e-07 -4.8449707e-07
3 21.724217 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.1348203e-06 -5.9482548e-07 -2.0027504e-07
4 21.724434 21.724 21.724 0 0 0 -5279693.4 -5348513.8 -5348513.8 -9.1963318e-07 -8.9426342e-07 1.0008675e-06
5 21.724652 21.724 21.724 0 0 0 -5133403.6 -5271047.4 -5271047.4 -3.7786702e-07 2.9356799e-07 4.8840963e-06
6 21.724869 21.724 21.724 0 0 0 -4987114.6 -5193584.5 -5193584.5 3.1844488e-07 8.8839718e-07 -3.7942567e-06
7 21.725086 21.724 21.724 0 0 0 -4840826.3 -5116125.1 -5116125.1 3.8943201e-06 4.5897093e-06 3.76298e-06
8 21.725303 21.724 21.724 0 0 0 -4694538.7 -5038669.3 -5038669.3 -5.7317262e-08 1.8387327e-07 5.6529043e-06
9 21.725521 21.724 21.724 0 0 0 -4548251.8 -4961217.1 -4961217.1 -5.9761593e-07 -1.0505879e-07 6.5854484e-06
10 21.725738 21.724 21.724 0 0 0 -4401965.7 -4883768.3 -4883768.3 6.3468853e-08 -2.5671404e-07 5.5647142e-06
11 21.725955 21.724 21.724 0 0 0 -4255680.2 -4806323.1 -4806323.1 7.702644e-07 4.5108578e-07 1.1098137e-06
12 21.726172 21.724 21.724 0 0 0 -4109395.5 -4728881.5 -4728881.5 1.6000621e-06 2.1581596e-06 2.9595563e-06
Loop time of 0.482692 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.478878 (99.2099)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00067544 (0.139932)
Outpt time (%) = 0.00287127 (0.594846)
Other time (%) = 0.000267267 (0.0553701)
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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
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 = 3.48277 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
12 21.726172 21.724 21.724 0 0 0 -3963111.5 -4651443.4 -4651443.4 -1.1992341e-06 3.1115561e-07 -6.2071033e-07
13 21.726172 21.724 21.724217 0 0 0 -3963111.5 -4651443.4 -4651443.4 -7.4920817e-07 -5.2639829e-07 -9.6535506e-08
14 21.726172 21.724 21.724434 0 0 0 -3885669.2 -4573998.1 -4505180.6 1.3124419e-06 6.9877995e-06 1.1820171e-06
15 21.726172 21.724 21.724652 0 0 0 -3808230.4 -4496556.3 -4358918.6 4.0593903e-06 1.679829e-07 -1.5052609e-06
16 21.726172 21.724 21.724869 0 0 0 -3730795.2 -4419118.1 -4212657.2 3.4907165e-06 -1.5391206e-07 1.8415751e-06
17 21.726172 21.724 21.725086 0 0 0 -3653363.5 -4341683.4 -4066396.6 3.2547289e-06 -1.3956811e-06 7.3668746e-06
18 21.726172 21.724 21.725303 0 0 0 -3575935.4 -4264252.2 -3920136.7 5.1108676e-06 5.5504025e-07 -8.691716e-07
19 21.726172 21.724 21.725521 0 0 0 -3498510.8 -4186824.6 -3773877.5 6.5670752e-06 6.3950604e-08 -2.7129998e-07
20 21.726172 21.724 21.725738 0 0 0 -3421089.8 -4109400.5 -3627619 4.8166808e-06 -3.4000139e-07 -1.7942263e-07
21 21.726172 21.724 21.725955 0 0 0 -3343672.2 -4031980 -3481361.3 1.440495e-06 -7.222857e-07 1.7922326e-06
22 21.726172 21.724 21.726172 0 0 0 -3266258.3 -3954563 -3335104.2 3.5663662e-06 8.9750227e-08 -2.802976e-07
Loop time of 0.48296 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.479141 (99.2092)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000696898 (0.144297)
Outpt time (%) = 0.00285316 (0.590764)
Other time (%) = 0.000269175 (0.0557343)
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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
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 = 3.94054 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
22 21.726172 21.724 21.726172 0 0 0 -3188847.9 -3877149.6 -3188847.9 -9.4877171e-07 7.0546888e-07 -1.7213411e-06
23 21.726172 21.724 21.726172 0 0 4.3452345e-07 -3188847.9 -3877149.6 -3188847.9 -4.233295e-07 -2.0540384e-07 -1.0348643e-06
24 21.726172 21.724 21.726172 0 0 8.690469e-07 -3188847.9 -3877149.6 -3188847.9 -1.6996549e-07 3.9421321e-07 243.90183
25 21.726172 21.724 21.726172 0 0 1.3035703e-06 -3188847.9 -3877149.6 -3188847.9 -3.4362564e-07 -1.2335162e-06 487.80369
26 21.726172 21.724 21.726172 0 0 1.7380938e-06 -3188847.9 -3877149.6 -3188847.9 -4.6733932e-07 -3.1773633e-06 731.70558
27 21.726172 21.724 21.726172 0 0 2.1726172e-06 -3188847.9 -3877149.6 -3188847.9 -1.1910592e-06 -4.4707687e-06 975.60737
28 21.726172 21.724 21.726172 0 0 2.6071407e-06 -3188847.9 -3877149.6 -3188847.9 2.679129e-07 -7.2301388e-06 1219.5092
29 21.726172 21.724 21.726172 0 0 3.0416641e-06 -3188847.9 -3877149.6 -3188847.9 -2.1827401e-07 -9.2589298e-06 1463.4111
30 21.726172 21.724 21.726172 0 0 3.4761876e-06 -3188847.9 -3877149.6 -3188847.9 3.4789099e-07 -1.0644342e-05 1707.313
31 21.726172 21.724 21.726172 0 0 3.910711e-06 -3188847.9 -3877149.6 -3188847.9 4.1744102e-07 -1.09133e-05 1951.2148
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -5.7681169e-07 -1.1522319e-05 2195.1167
Loop time of 0.482803 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.478986 (99.2093)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000669241 (0.138616)
Outpt time (%) = 0.00287104 (0.59466)
Other time (%) = 0.000277042 (0.0573821)
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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
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 = 4.3983 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -2.2027883e-07 -1.079045e-05 2439.0185
33 21.726172 21.724 21.726172 4.3448e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 2.6975467e-07 -1.1654356e-05 2439.0185
34 21.726172 21.724 21.726172 8.6896e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 243.88806 -0.00014402511 2439.0185
35 21.726172 21.724 21.726172 1.30344e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 487.77617 -0.0002741008 2439.0185
36 21.726172 21.724 21.726172 1.73792e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 731.66428 -0.00040331247 2439.0185
37 21.726172 21.724 21.726172 2.1724e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 975.55235 -0.00053587271 2439.0185
38 21.726172 21.724 21.726172 2.60688e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1219.4404 -0.00066670275 2439.0185
39 21.726172 21.724 21.726172 3.04136e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1463.3285 -0.00079696067 2439.0185
40 21.726172 21.724 21.726172 3.47584e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1707.2166 -0.00092789172 2439.0185
41 21.726172 21.724 21.726172 3.91032e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1951.1047 -0.0010584579 2439.0185
42 21.726172 21.724 21.726172 4.3448e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 2194.9928 -0.0011875106 2439.0185
Loop time of 0.483697 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.479887 (99.2124)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000681639 (0.140923)
Outpt time (%) = 0.00286698 (0.592723)
Other time (%) = 0.000261068 (0.0539735)
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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
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