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lammps/examples/comb/log.comb.Cu2O.elastic.linux.1
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LAMMPS (20 Aug 2010)
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.Cu2O
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
1 by 1 by 1 processor grid
1296 atoms
mass 1 63.5
mass 2 16.0
velocity all create 1.0 277387
pair_style comb
pair_coeff * * ffield.comb Cu O
neighbor 0.5 bin
neigh_modify every 20 delay 0 check no
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol
thermo_modify norm yes
thermo 1
fix 1 all nve
fix 2 all qeq/comb 1 0.0001
dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
dump_modify 1 append yes element Cu O
run 2
Memory usage per processor = 5.52723 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
0 1 -3.829214 -3.8293431 -1.1478494 -2.6814937 25.62 25.62 25.62 16816.568
1 0.99910949 -3.8288107 -3.8289397 -0.98919398 -2.8397458 25.62 25.62 25.62 16816.568
2 0.99716052 -3.8288117 -3.8289405 -0.98918925 -2.8397512 25.62 25.62 25.62 16816.568
Loop time of 1.06923 on 1 procs for 2 steps with 1296 atoms
Pair time (%) = 0.313538 (29.3238)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000249863 (0.0233685)
Outpt time (%) = 0.0164599 (1.53942)
Other time (%) = 0.73898 (69.1134)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol
thermo_modify norm yes
thermo 1
unfix 1
fix 1 all box/relax aniso 0.0 vmax 0.001
minimize 1.0e-14 1.0e-20 1000 10000
Memory usage per processor = 6.5657 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
2 0.99716052 -3.8353061 -3.8354349 -0.98078011 -2.8546548 25.62 25.62 25.62 16816.568
3 0.99716052 -3.8353061 -3.8354349 -0.98078011 -2.8546548 25.62 25.62 25.62 16816.568
Loop time of 2.25395 on 1 procs for 1 steps with 1296 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-3.83543488693 -3.83543488693 -3.83543488693
Force two-norm initial, final = 23.8394 23.8394
Force max component initial, final = 13.7501 13.7501
Final line search alpha, max atom move = 1.77556e-08 2.44141e-07
Iterations, force evaluations = 1 13
Pair time (%) = 2.23947 (99.3578)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00154233 (0.0684279)
Outpt time (%) = 0 (0)
Other time (%) = 0.0129333 (0.573804)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol
thermo_modify norm yes
thermo 1
unfix 1
fix 1 all nve
run 1
Memory usage per processor = 5.53152 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
3 0.99716052 -3.8353061 -3.8354349 -0.98078011 -2.8546548 25.62 25.62 25.62 16816.568
4 0.99496464 -3.8321571 -3.8322856 -0.99348579 -2.8387999 25.62 25.62 25.62 16816.568
Loop time of 0.483416 on 1 procs for 1 steps with 1296 atoms
Pair time (%) = 0.158201 (32.7257)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000115871 (0.0239693)
Outpt time (%) = 0.00830197 (1.71736)
Other time (%) = 0.316797 (65.533)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
unfix 2
undump 1
### 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 = 5.53225 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
4 25.62 25.62 25.62 0 0 0 -21726041 -21723954 -21725372 -83549.539 -87604.182 -73307.259
5 25.620256 25.62 25.62 0 0 0 -21726041 -21723954 -21725372 -83549.539 -87604.182 -73307.259
6 25.620512 25.62 25.62 0 0 0 -21482181 -21660885 -21662304 -83548.124 -87602.629 -73302.267
7 25.620769 25.62 25.62 0 0 0 -21238323 -21597822 -21599240 -83546.708 -87601.076 -73297.276
8 25.621025 25.62 25.62 0 0 0 -20994465 -21534763 -21536182 -83545.293 -87599.524 -73292.284
9 25.621281 25.62 25.62 0 0 0 -20750609 -21471710 -21473129 -83543.878 -87597.971 -73287.293
10 25.621537 25.62 25.62 0 0 0 -20506753 -21408662 -21410080 -83542.462 -87596.419 -73282.303
11 25.621793 25.62 25.62 0 0 0 -20262899 -21345619 -21347037 -83541.046 -87594.868 -73277.312
12 25.62205 25.62 25.62 0 0 0 -20019045 -21282580 -21283999 -83539.631 -87593.316 -73272.322
13 25.622306 25.62 25.62 0 0 0 -19775193 -21219547 -21220966 -83538.215 -87591.764 -73267.332
14 25.622562 25.62 25.62 0 0 0 -19531341 -21156519 -21157938 -83536.8 -87590.211 -73262.342
Loop time of 1.71503 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.70735 (99.5524)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00122905 (0.0716634)
Outpt time (%) = 0.00573516 (0.334406)
Other time (%) = 0.000711918 (0.0415105)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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 = 6.04934 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
14 25.622562 25.62 25.62 0 0 0 -19287491 -21093496 -21094915 -83535.385 -87588.659 -73257.353
15 25.622562 25.62 25.620256 0 0 0 -19287491 -21093496 -21094915 -83535.385 -87588.659 -73257.353
16 25.622562 25.62 25.620512 0 0 0 -19224467 -21030439 -20851099 -83529.627 -87587.105 -73256.13
17 25.622562 25.62 25.620769 0 0 0 -19161448 -20967388 -20607285 -83523.869 -87585.551 -73254.908
18 25.622562 25.62 25.621025 0 0 0 -19098433 -20904341 -20363471 -83518.112 -87583.996 -73253.685
19 25.622562 25.62 25.621281 0 0 0 -19035424 -20841299 -20119659 -83512.355 -87582.442 -73252.462
20 25.622562 25.62 25.621537 0 0 0 -18972420 -20778263 -19875848 -83506.599 -87580.887 -73251.24
21 25.622562 25.62 25.621793 0 0 0 -18909421 -20715231 -19632037 -83500.844 -87579.333 -73250.017
22 25.622562 25.62 25.62205 0 0 0 -18846427 -20652205 -19388228 -83495.088 -87577.778 -73248.794
23 25.622562 25.62 25.622306 0 0 0 -18783438 -20589183 -19144420 -83489.334 -87576.223 -73247.571
24 25.622562 25.62 25.622562 0 0 0 -18720454 -20526167 -18900613 -83483.579 -87574.668 -73246.348
Loop time of 1.71457 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.70702 (99.5597)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00125837 (0.073393)
Outpt time (%) = 0.00560689 (0.327015)
Other time (%) = 0.0006845 (0.0399226)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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 = 6.56643 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
24 25.622562 25.62 25.622562 0 0 0 -18657475 -20463156 -18656806 -83477.825 -87573.114 -73245.125
25 25.622562 25.62 25.622562 0 0 5.1245124e-07 -18657475 -20463156 -18656806 -83477.825 -87573.114 -73245.125
26 25.622562 25.62 25.622562 0 0 1.0249025e-06 -18657475 -20463156 -18656806 -83477.821 -87573.108 -73010.392
27 25.622562 25.62 25.622562 0 0 1.5373537e-06 -18657475 -20463156 -18656806 -83477.816 -87573.103 -72775.659
28 25.622562 25.62 25.622562 0 0 2.049805e-06 -18657475 -20463156 -18656806 -83477.812 -87573.097 -72540.926
29 25.622562 25.62 25.622562 0 0 2.5622562e-06 -18657475 -20463156 -18656806 -83477.808 -87573.092 -72306.193
30 25.622562 25.62 25.622562 0 0 3.0747074e-06 -18657475 -20463156 -18656806 -83477.804 -87573.086 -72071.46
31 25.622562 25.62 25.622562 0 0 3.5871587e-06 -18657475 -20463156 -18656806 -83477.8 -87573.08 -71836.727
32 25.622562 25.62 25.622562 0 0 4.0996099e-06 -18657475 -20463156 -18656806 -83477.795 -87573.075 -71601.994
33 25.622562 25.62 25.622562 0 0 4.6120612e-06 -18657475 -20463156 -18656806 -83477.791 -87573.069 -71367.261
34 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18657475 -20463156 -18656806 -83477.787 -87573.064 -71132.528
Loop time of 1.71546 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.70773 (99.5491)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00118756 (0.0692271)
Outpt time (%) = 0.00583315 (0.340034)
Other time (%) = 0.000713587 (0.0415974)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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 = 7.08352 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
34 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18657475 -20463156 -18656806 -83477.783 -87573.058 -70897.795
35 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 -18657475 -20463156 -18656806 -83477.783 -87573.058 -70897.795
36 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -83243.086 -87573.055 -70897.789
37 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -83008.389 -87573.052 -70897.783
38 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82773.692 -87573.048 -70897.777
39 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82538.995 -87573.045 -70897.771
40 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82304.298 -87573.042 -70897.765
41 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82069.601 -87573.039 -70897.759
42 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -81834.904 -87573.035 -70897.753
43 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -81600.207 -87573.032 -70897.747
44 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -81365.51 -87573.029 -70897.741
Loop time of 1.71539 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.70771 (99.5524)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00123024 (0.0717178)
Outpt time (%) = 0.00571179 (0.332973)
Other time (%) = 0.000736237 (0.0429195)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
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