Homec4science
Diffusion lammps (efficient_neuronet) Browse

lammps/examples/comb/log.comb.Cu2O.elastic.10Sep10.linux.4
0d3cb6da6bd2efficient_neuronet

Last Change
Raw File

log.comb.Cu2O.elastic.10Sep10.linux.4
View Options

LAMMPS (10 Sep 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 63.54
group type1 type 1
864 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
mass 2 16.00
group type2 type 2
432 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
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 c_q1 c_q2 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 element Cu O
run 2
Memory usage per processor = 2.74109 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.72501347 -1.4500269 25.62 25.62 25.62 16816.568
1 0.99832002 -3.8339935 -3.8341225 -0.98125918 -2.8528633 0.72501464 -1.4500293 25.62 25.62 25.62 16816.568
2 0.99477246 -3.833995 -3.8341235 -0.98125151 -2.852872 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
Loop time of 0.288729 on 4 procs for 2 steps with 1296 atoms
Pair time (%) = 0.0760593 (26.3428)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0026266 (0.909709)
Outpt time (%) = 0.000119209 (0.0412876)
Other time (%) = 0.209924 (72.7062)
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
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 = 3.84723 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
2 0.99477246 -3.8448341 -3.8449626 -0.96674173 -2.8782209 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
3 0.99477246 -3.9331288 -3.9332573 -1.0570034 -2.8762539 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
4 0.99477246 -3.9562422 -3.9563707 -1.0812226 -2.8751481 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
5 0.99477246 -3.9717849 -3.9719134 -1.0973928 -2.8745206 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
6 0.99477246 -4.005532 -4.0056605 -1.1308301 -2.8748304 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
7 0.99477246 -4.0379349 -4.0380634 -1.1629468 -2.8751166 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
8 0.99477246 -4.0450011 -4.0451296 -1.1699445 -2.8751851 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
9 0.99477246 -4.0507571 -4.0508856 -1.1756297 -2.8752559 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
10 0.99477246 -4.0508564 -4.0509849 -1.1757284 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
11 0.99477246 -4.0508626 -4.0509911 -1.1757346 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
12 0.99477246 -4.0508634 -4.0509919 -1.1757354 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
13 0.99477246 -4.0508638 -4.0509923 -1.1757358 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
14 0.99477246 -4.050864 -4.0509925 -1.1757359 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
15 0.99477246 -4.0508641 -4.0509926 -1.175736 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
16 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
17 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
Loop time of 10.4712 on 4 procs for 15 steps with 1296 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-3.84496260627 -4.05099260652 -4.05099260652
Force two-norm initial, final = 1.37252 563.015
Force max component initial, final = 0.0640139 27.8548
Final line search alpha, max atom move = 2.67479e-11 7.45058e-10
Iterations, force evaluations = 15 209
Pair time (%) = 10.2545 (97.9304)
Neigh time (%) = 0.0078572 (0.0750361)
Comm time (%) = 0.199412 (1.90438)
Outpt time (%) = 0.00102431 (0.00978209)
Other time (%) = 0.00842124 (0.0804226)
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: 202723 ave 202756 max 202676 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Total # of neighbors = 810892
Ave neighs/atom = 625.688
Neighbor list builds = 1
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
unfix 1
fix 1 all nve
run 1
Memory usage per processor = 2.89911 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
17 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72253831 -1.4450766 25.62 25.62 25.62 16816.568
18 7.114323 -4.0761945 -4.0771134 -1.193343 -2.8837705 0.72253678 -1.4450736 25.62 25.62 25.62 16816.568
Loop time of 0.916048 on 4 procs for 1 steps with 1296 atoms
Pair time (%) = 0.048351 (5.27821)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00105679 (0.115364)
Outpt time (%) = 6.78301e-05 (0.00740464)
Other time (%) = 0.866573 (94.599)
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: 201748 ave 201757 max 201738 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 806990
Ave neighs/atom = 622.677
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 = 3.13614 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
18 25.62 25.62 25.62 0 0 0 1.0892038e+10 1.0740398e+10 1.0875654e+10 -4.1657231e+08 -3.2597027e+08 -5.6535359e+08
19 25.620256 25.62 25.62 0 0 0 1.0892038e+10 1.0740398e+10 1.0875654e+10 -4.1657231e+08 -3.2597027e+08 -5.6535359e+08
20 25.620512 25.62 25.62 0 0 0 1.0899141e+10 1.0744214e+10 1.0879445e+10 -4.1596453e+08 -3.2514097e+08 -5.6536201e+08
21 25.620769 25.62 25.62 0 0 0 1.0905142e+10 1.0749333e+10 1.0876328e+10 -4.1838332e+08 -3.2385645e+08 -5.647438e+08
22 25.621025 25.62 25.62 0 0 0 1.0912257e+10 1.0753166e+10 1.0880115e+10 -4.1779994e+08 -3.2302553e+08 -5.6475211e+08
23 25.621281 25.62 25.62 0 0 0 1.091957e+10 1.0751071e+10 1.0883695e+10 -4.1797662e+08 -3.1957194e+08 -5.6487162e+08
24 25.621537 25.62 25.62 0 0 0 1.0926732e+10 1.0754906e+10 1.088753e+10 -4.1740156e+08 -3.1875177e+08 -5.6487997e+08
25 25.621793 25.62 25.62 0 0 0 1.0933913e+10 1.0758761e+10 1.089136e+10 -4.1685111e+08 -3.1793127e+08 -5.6488831e+08
26 25.62205 25.62 25.62 0 0 0 1.0941091e+10 1.076262e+10 1.0895187e+10 -4.1629369e+08 -3.1711048e+08 -5.648966e+08
27 25.622306 25.62 25.62 0 0 0 1.0951052e+10 1.0766438e+10 1.0901765e+10 -4.1436443e+08 -3.1384011e+08 -5.6331163e+08
28 25.622562 25.62 25.62 0 0 0 1.0958258e+10 1.0770313e+10 1.0905604e+10 -4.1378011e+08 -3.1299797e+08 -5.6331987e+08
Loop time of 0.533324 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.514122 (96.3996)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0099259 (1.86114)
Outpt time (%) = 0.00880551 (1.65106)
Other time (%) = 0.000470638 (0.0882462)
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: 201742 ave 201753 max 201731 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Total # of neighbors = 806966
Ave neighs/atom = 622.659
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 = 3.6102 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
28 25.622562 25.62 25.62 0 0 0 1.0969108e+10 1.0776351e+10 1.0909416e+10 -4.1061488e+08 -3.1371645e+08 -5.6178712e+08
29 25.622562 25.62 25.620256 0 0 0 1.0969108e+10 1.0776351e+10 1.0909416e+10 -4.1061488e+08 -3.1371645e+08 -5.6178712e+08
30 25.622562 25.62 25.620512 0 0 0 1.097294e+10 1.0778748e+10 1.0915128e+10 -4.1060482e+08 -3.1282771e+08 -5.6130347e+08
31 25.622562 25.62 25.620769 0 0 0 1.0976638e+10 1.0781014e+10 1.0920933e+10 -4.1046071e+08 -3.1184877e+08 -5.609166e+08
32 25.622562 25.62 25.621025 0 0 0 1.0980462e+10 1.0783445e+10 1.092667e+10 -4.1045087e+08 -3.109589e+08 -5.6047379e+08
33 25.622562 25.62 25.621281 0 0 0 1.0984282e+10 1.0785872e+10 1.0932398e+10 -4.1044094e+08 -3.1006866e+08 -5.6003051e+08
34 25.622562 25.62 25.621537 0 0 0 1.0988097e+10 1.0788295e+10 1.0938118e+10 -4.1043093e+08 -3.0917807e+08 -5.5958676e+08
35 25.622562 25.62 25.621793 0 0 0 1.0989958e+10 1.0791836e+10 1.0946731e+10 -4.0903817e+08 -3.0956218e+08 -5.564663e+08
36 25.622562 25.62 25.62205 0 0 0 1.0993763e+10 1.0794313e+10 1.0952493e+10 -4.0902768e+08 -3.0867043e+08 -5.5595977e+08
37 25.622562 25.62 25.622306 0 0 0 1.0997796e+10 1.0800514e+10 1.0960626e+10 -4.1062706e+08 -3.0616288e+08 -5.5285248e+08
38 25.622562 25.62 25.622562 0 0 0 1.100159e+10 1.0803004e+10 1.0966391e+10 -4.106164e+08 -3.0527032e+08 -5.5232327e+08
Loop time of 0.534888 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.514322 (96.1551)
Neigh time (%) = 0 (0)
Comm time (%) = 0.010804 (2.01986)
Outpt time (%) = 0.00927335 (1.7337)
Other time (%) = 0.00048846 (0.0913201)
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: 201720 ave 201727 max 201712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 806880
Ave neighs/atom = 622.593
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 = 4.08426 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
38 25.622562 25.62 25.622562 0 0 0 1.1005379e+10 1.0805491e+10 1.0972147e+10 -4.1060564e+08 -3.0437741e+08 -5.5179361e+08
39 25.622562 25.62 25.622562 0 0 5.1245124e-07 1.1005379e+10 1.0805491e+10 1.0972147e+10 -4.1060564e+08 -3.0437741e+08 -5.5179361e+08
40 25.622562 25.62 25.622562 0 0 1.0249025e-06 1.1005379e+10 1.0805492e+10 1.0972148e+10 -4.1060571e+08 -3.0437748e+08 -5.5178965e+08
41 25.622562 25.62 25.622562 0 0 1.5373537e-06 1.1005379e+10 1.0805493e+10 1.0972149e+10 -4.1060578e+08 -3.0437754e+08 -5.517857e+08
42 25.622562 25.62 25.622562 0 0 2.049805e-06 1.1005379e+10 1.0805494e+10 1.097215e+10 -4.1060584e+08 -3.0437761e+08 -5.5178174e+08
43 25.622562 25.62 25.622562 0 0 2.5622562e-06 1.1005379e+10 1.0805495e+10 1.0972151e+10 -4.1060591e+08 -3.0437767e+08 -5.5177778e+08
44 25.622562 25.62 25.622562 0 0 3.0747074e-06 1.1005379e+10 1.0805496e+10 1.0972152e+10 -4.1060598e+08 -3.0437774e+08 -5.5177383e+08
45 25.622562 25.62 25.622562 0 0 3.5871587e-06 1.1005379e+10 1.0805497e+10 1.0972153e+10 -4.1060605e+08 -3.043778e+08 -5.5176987e+08
46 25.622562 25.62 25.622562 0 0 4.0996099e-06 1.1005379e+10 1.0805499e+10 1.0972155e+10 -4.1060611e+08 -3.0437787e+08 -5.5176591e+08
47 25.622562 25.62 25.622562 0 0 4.6120612e-06 1.1005379e+10 1.08055e+10 1.0972156e+10 -4.1060618e+08 -3.0437793e+08 -5.5176196e+08
48 25.622562 25.62 25.622562 0 0 5.1245124e-06 1.1005379e+10 1.0805501e+10 1.0972157e+10 -4.1060625e+08 -3.04378e+08 -5.51758e+08
Loop time of 0.533103 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.513711 (96.3624)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0100555 (1.88622)
Outpt time (%) = 0.00887442 (1.66467)
Other time (%) = 0.000462472 (0.086751)
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: 201700 ave 201709 max 201693 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 806800
Ave neighs/atom = 622.531
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 = 4.55832 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
48 25.622562 25.62 25.622562 0 0 5.1245124e-06 1.1005379e+10 1.0805502e+10 1.0972158e+10 -4.1060631e+08 -3.0437806e+08 -5.5175405e+08
49 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 1.1005379e+10 1.0805502e+10 1.0972158e+10 -4.1060631e+08 -3.0437806e+08 -5.5175405e+08
50 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 1.100538e+10 1.0805503e+10 1.0972158e+10 -4.1059958e+08 -3.0437804e+08 -5.517541e+08
51 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 1.1005381e+10 1.0805504e+10 1.0972158e+10 -4.1059285e+08 -3.0437801e+08 -5.5175416e+08
52 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 1.1005383e+10 1.0805505e+10 1.0972158e+10 -4.1058612e+08 -3.0437798e+08 -5.5175422e+08
53 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 1.1005384e+10 1.0805507e+10 1.0972158e+10 -4.1057939e+08 -3.0437796e+08 -5.5175428e+08
54 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 1.1005385e+10 1.0805508e+10 1.0972158e+10 -4.1057266e+08 -3.0437793e+08 -5.5175434e+08
55 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 1.1005386e+10 1.0805509e+10 1.0972158e+10 -4.1056593e+08 -3.0437791e+08 -5.517544e+08
56 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 1.1005387e+10 1.080551e+10 1.0972158e+10 -4.1055919e+08 -3.0437788e+08 -5.5175446e+08
57 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 1.1005389e+10 1.0805512e+10 1.0972158e+10 -4.1055246e+08 -3.0437786e+08 -5.5175452e+08
58 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 1.100539e+10 1.0805513e+10 1.0972158e+10 -4.1054573e+08 -3.0437783e+08 -5.5175458e+08
Loop time of 0.543851 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.518498 (95.3382)
Neigh time (%) = 0 (0)
Comm time (%) = 0.014644 (2.69264)
Outpt time (%) = 0.01017 (1.87001)
Other time (%) = 0.000539184 (0.0991418)
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: 201700 ave 201709 max 201693 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 806800
Ave neighs/atom = 622.531
Neighbor list builds = 0
Dangerous builds = 0
c4science · Help