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lammps/examples/comb/log.comb.Cu2O.elastic.linux.4
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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 2 by 2 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 = 2.89174 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 0.99856549 -3.8247839 -3.8249129 -0.98856777 -2.8363451 25.62 25.62 25.62 16816.568
2 0.99567536 -3.8247849 -3.8249135 -0.98856242 -2.8363511 25.62 25.62 25.62 16816.568
Loop time of 0.283128 on 4 procs for 2 steps with 1296 atoms
Pair time (%) = 0.0761476 (26.8951)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00257343 (0.908929)
Outpt time (%) = 0.017866 (6.31021)
Other time (%) = 0.186541 (65.8857)
Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4943 ave 4943 max 4943 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 202608 max 202608 min
Histogram: 4 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 = 3.83986 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
2 0.99567536 -3.8351396 -3.8352682 -0.97470326 -2.860565 25.62 25.62 25.62 16816.568
3 0.99567536 -3.8351396 -3.8352682 -0.97470326 -2.860565 25.62 25.62 25.62 16816.568
Loop time of 0.582395 on 4 procs for 1 steps with 1296 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-3.83526822048 -3.83526822048 -3.83526822048
Force two-norm initial, final = 24.0512 24.0512
Force max component initial, final = 13.892 13.892
Final line search alpha, max atom move = 1.75742e-08 2.44141e-07
Iterations, force evaluations = 1 13
Pair time (%) = 0.543527 (93.3262)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0210947 (3.62207)
Outpt time (%) = 0 (0)
Other time (%) = 0.0177733 (3.05175)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
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 = 2.89244 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
3 0.99567536 -3.8351396 -3.8352682 -0.97470326 -2.860565 25.62 25.62 25.62 16816.568
4 0.99345143 -3.8298017 -3.82993 -0.99430003 -2.83563 25.62 25.62 25.62 16816.568
Loop time of 0.131975 on 4 procs for 1 steps with 1296 atoms
Pair time (%) = 0.0390449 (29.5852)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0017758 (1.34556)
Outpt time (%) = 0.00901824 (6.83332)
Other time (%) = 0.0821356 (62.2359)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
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 = 2.97812 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 -21746646 -21740667 -21741827 -70786.767 -93074.742 -74160.519
5 25.620256 25.62 25.62 0 0 0 -21746646 -21740667 -21741827 -70786.767 -93074.742 -74160.519
6 25.620512 25.62 25.62 0 0 0 -21502725 -21677635 -21678795 -70785.42 -93073.091 -74155.594
7 25.620769 25.62 25.62 0 0 0 -21258805 -21614609 -21615768 -70784.073 -93071.441 -74150.67
8 25.621025 25.62 25.62 0 0 0 -21014886 -21551587 -21552747 -70782.726 -93069.792 -74145.746
9 25.621281 25.62 25.62 0 0 0 -20770968 -21488571 -21489730 -70781.379 -93068.143 -74140.823
10 25.621537 25.62 25.62 0 0 0 -20527050 -21425559 -21426719 -70780.032 -93066.493 -74135.901
11 25.621793 25.62 25.62 0 0 0 -20283134 -21362553 -21363712 -70778.685 -93064.844 -74130.978
12 25.62205 25.62 25.62 0 0 0 -20039219 -21299551 -21300711 -70777.338 -93063.196 -74126.055
13 25.622306 25.62 25.62 0 0 0 -19795305 -21236555 -21237715 -70775.991 -93061.546 -74121.133
14 25.622562 25.62 25.62 0 0 0 -19551392 -21173564 -21174723 -70774.644 -93059.897 -74116.211
Loop time of 0.454987 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.417214 (91.6981)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0204811 (4.50146)
Outpt time (%) = 0.0166161 (3.652)
Other time (%) = 0.000675619 (0.148492)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
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 = 3.45218 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 -19307480 -21110577 -21111737 -70773.297 -93058.247 -74111.289
15 25.622562 25.62 25.620256 0 0 0 -19307480 -21110577 -21111737 -70773.297 -93058.247 -74111.289
16 25.622562 25.62 25.620512 0 0 0 -19244493 -21047558 -20867860 -70767.49 -93056.598 -74110.079
17 25.622562 25.62 25.620769 0 0 0 -19181510 -20984543 -20623984 -70761.684 -93054.948 -74108.869
18 25.622562 25.62 25.621025 0 0 0 -19118533 -20921533 -20380109 -70755.878 -93053.298 -74107.659
19 25.622562 25.62 25.621281 0 0 0 -19055560 -20858528 -20136235 -70750.072 -93051.649 -74106.449
20 25.622562 25.62 25.621537 0 0 0 -18992593 -20795528 -19892363 -70744.267 -93049.999 -74105.239
21 25.622562 25.62 25.621793 0 0 0 -18929631 -20732534 -19648491 -70738.463 -93048.348 -74104.029
22 25.622562 25.62 25.62205 0 0 0 -18866674 -20669544 -19404620 -70732.659 -93046.698 -74102.819
23 25.622562 25.62 25.622306 0 0 0 -18803721 -20606559 -19160750 -70726.855 -93045.048 -74101.609
24 25.622562 25.62 25.622562 0 0 0 -18740774 -20543580 -18916881 -70721.052 -93043.398 -74100.398
Loop time of 0.45449 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.417112 (91.7759)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0202234 (4.44969)
Outpt time (%) = 0.0165236 (3.63564)
Other time (%) = 0.000630558 (0.13874)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
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 = 3.92624 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 -18677832 -20480605 -18673014 -70715.249 -93041.748 -74099.188
25 25.622562 25.62 25.622562 0 0 5.1245124e-07 -18677832 -20480605 -18673014 -70715.249 -93041.748 -74099.188
26 25.622562 25.62 25.622562 0 0 1.0249025e-06 -18677832 -20480605 -18673014 -70715.244 -93041.743 -73864.49
27 25.622562 25.62 25.622562 0 0 1.5373537e-06 -18677832 -20480605 -18673014 -70715.24 -93041.738 -73629.792
28 25.622562 25.62 25.622562 0 0 2.049805e-06 -18677832 -20480605 -18673014 -70715.235 -93041.733 -73395.093
29 25.622562 25.62 25.622562 0 0 2.5622562e-06 -18677832 -20480605 -18673014 -70715.231 -93041.728 -73160.395
30 25.622562 25.62 25.622562 0 0 3.0747074e-06 -18677832 -20480605 -18673014 -70715.226 -93041.723 -72925.696
31 25.622562 25.62 25.622562 0 0 3.5871587e-06 -18677832 -20480605 -18673014 -70715.222 -93041.718 -72690.998
32 25.622562 25.62 25.622562 0 0 4.0996099e-06 -18677832 -20480605 -18673014 -70715.217 -93041.713 -72456.3
33 25.622562 25.62 25.622562 0 0 4.6120612e-06 -18677832 -20480605 -18673014 -70715.213 -93041.708 -72221.601
34 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18677832 -20480605 -18673014 -70715.208 -93041.702 -71986.903
Loop time of 0.453631 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.416858 (91.8936)
Neigh time (%) = 0 (0)
Comm time (%) = 0.020052 (4.42033)
Outpt time (%) = 0.0161096 (3.55125)
Other time (%) = 0.000611365 (0.134771)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
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 = 4.4003 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 -18677832 -20480605 -18673014 -70715.204 -93041.697 -71752.205
35 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 -18677832 -20480605 -18673014 -70715.204 -93041.697 -71752.205
36 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -70480.541 -93041.694 -71752.198
37 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -70245.879 -93041.691 -71752.192
38 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -70011.217 -93041.688 -71752.186
39 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69776.555 -93041.684 -71752.179
40 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69541.892 -93041.681 -71752.173
41 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69307.23 -93041.678 -71752.166
42 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69072.568 -93041.675 -71752.16
43 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -68837.906 -93041.671 -71752.154
44 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -68603.243 -93041.668 -71752.147
Loop time of 0.454455 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.416851 (91.7254)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0202795 (4.46238)
Outpt time (%) = 0.0167049 (3.6758)
Other time (%) = 0.000620067 (0.136442)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
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