forked from lijiext/lammps
269 lines
14 KiB
Groff
269 lines
14 KiB
Groff
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 2 by 2 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 = 2.6376 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 0.0436795 on 4 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 = 8.16967e-13 8.11159e-13
|
|
Force max component initial, final = 6.14925e-14 6.30607e-14
|
|
Final line search alpha, max atom move = 0.5 3.15303e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0337482 (77.2633)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00979495 (22.4246)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000136316 (0.312082)
|
|
|
|
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: 53248 ave 68224 max 41600 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
|
|
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 = 1.72207 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 0.0145433 on 4 procs for 1 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.0112373 (77.2677)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00325888 (22.4082)
|
|
Outpt time (%) = 2.52128e-05 (0.173363)
|
|
Other time (%) = 2.19345e-05 (0.150822)
|
|
|
|
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: 53248 ave 68224 max 41600 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
|
|
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 = 2.17984 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 -1.332379e-06 -6.671882e-08 -6.0051014e-07
|
|
3 21.724217 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.1623431e-06 -6.4758463e-07 -2.3883366e-07
|
|
4 21.724434 21.724 21.724 0 0 0 -5279693.4 -5348513.8 -5348513.8 -9.0768575e-07 -8.8831565e-07 1.0421907e-06
|
|
5 21.724652 21.724 21.724 0 0 0 -5133403.6 -5271047.4 -5271047.4 -3.7027388e-07 2.6846506e-07 4.8937609e-06
|
|
6 21.724869 21.724 21.724 0 0 0 -4987114.6 -5193584.5 -5193584.5 3.4768346e-07 9.0648137e-07 -3.7514068e-06
|
|
7 21.725086 21.724 21.724 0 0 0 -4840826.3 -5116125.1 -5116125.1 3.8963657e-06 4.5892498e-06 3.7993077e-06
|
|
8 21.725303 21.724 21.724 0 0 0 -4694538.7 -5038669.3 -5038669.3 -1.1258893e-07 2.0081609e-07 5.6673346e-06
|
|
9 21.725521 21.724 21.724 0 0 0 -4548251.8 -4961217.1 -4961217.1 -6.1415481e-07 6.857912e-08 6.5913332e-06
|
|
10 21.725738 21.724 21.724 0 0 0 -4401965.7 -4883768.3 -4883768.3 5.5416198e-08 -1.785036e-07 5.5965802e-06
|
|
11 21.725955 21.724 21.724 0 0 0 -4255680.2 -4806323.1 -4806323.1 7.9280664e-07 4.4952564e-07 1.1737346e-06
|
|
12 21.726172 21.724 21.724 0 0 0 -4109395.5 -4728881.5 -4728881.5 1.5578125e-06 2.1282169e-06 2.9789004e-06
|
|
Loop time of 0.159799 on 4 procs for 10 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.120496 (75.4049)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0347142 (21.7237)
|
|
Outpt time (%) = 0.00441128 (2.76052)
|
|
Other time (%) = 0.000177264 (0.110929)
|
|
|
|
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: 53248 ave 68224 max 41600 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
|
|
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 = 2.6376 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 -1.1246109e-06 4.2275881e-07 -6.9598209e-07
|
|
13 21.726172 21.724 21.724217 0 0 0 -3963111.5 -4651443.4 -4651443.4 -7.273515e-07 -5.6461227e-07 -1.0771213e-07
|
|
14 21.726172 21.724 21.724434 0 0 0 -3885669.2 -4573998.1 -4505180.6 1.4552552e-06 6.999406e-06 1.1512072e-06
|
|
15 21.726172 21.724 21.724652 0 0 0 -3808230.4 -4496556.3 -4358918.6 3.9394009e-06 2.8360316e-08 -1.4014287e-06
|
|
16 21.726172 21.724 21.724869 0 0 0 -3730795.2 -4419118.1 -4212657.2 3.4260803e-06 -1.4552959e-07 1.9103098e-06
|
|
17 21.726172 21.724 21.725086 0 0 0 -3653363.5 -4341683.4 -4066396.6 3.3460615e-06 -1.3009947e-06 7.3486199e-06
|
|
18 21.726172 21.724 21.725303 0 0 0 -3575935.4 -4264252.2 -3920136.7 4.902677e-06 4.1172301e-07 -7.7722014e-07
|
|
19 21.726172 21.724 21.725521 0 0 0 -3498510.8 -4186824.6 -3773877.5 6.4925779e-06 -3.3389056e-08 -2.5881892e-07
|
|
20 21.726172 21.724 21.725738 0 0 0 -3421089.8 -4109400.5 -3627619 4.8608907e-06 -3.1734797e-07 -1.8167204e-07
|
|
21 21.726172 21.724 21.725955 0 0 0 -3343672.2 -4031980 -3481361.3 1.5631896e-06 -5.8757698e-07 1.7807151e-06
|
|
22 21.726172 21.724 21.726172 0 0 0 -3266258.3 -3954563 -3335104.2 3.4313277e-06 -1.0676345e-08 -2.2039e-07
|
|
Loop time of 0.160624 on 4 procs for 10 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.120681 (75.1326)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0351334 (21.8731)
|
|
Outpt time (%) = 0.00463378 (2.88487)
|
|
Other time (%) = 0.000175834 (0.109469)
|
|
|
|
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: 53248 ave 68224 max 41600 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
|
|
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 = 3.09536 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 -9.1027609e-07 9.2068932e-07 -1.7329254e-06
|
|
23 21.726172 21.724 21.726172 0 0 4.3452345e-07 -3188847.9 -3877149.6 -3188847.9 -4.3640719e-07 -2.2362144e-07 -9.5016137e-07
|
|
24 21.726172 21.724 21.726172 0 0 8.690469e-07 -3188847.9 -3877149.6 -3188847.9 -9.5857349e-08 5.5375434e-07 243.90183
|
|
25 21.726172 21.724 21.726172 0 0 1.3035703e-06 -3188847.9 -3877149.6 -3188847.9 -2.2957663e-07 -9.2493244e-07 487.80369
|
|
26 21.726172 21.724 21.726172 0 0 1.7380938e-06 -3188847.9 -3877149.6 -3188847.9 -4.7935345e-07 -3.0922009e-06 731.70558
|
|
27 21.726172 21.724 21.726172 0 0 2.1726172e-06 -3188847.9 -3877149.6 -3188847.9 -1.0495281e-06 -4.1545584e-06 975.60737
|
|
28 21.726172 21.724 21.726172 0 0 2.6071407e-06 -3188847.9 -3877149.6 -3188847.9 2.9710701e-07 -7.0667696e-06 1219.5092
|
|
29 21.726172 21.724 21.726172 0 0 3.0416641e-06 -3188847.9 -3877149.6 -3188847.9 -1.5391576e-07 -9.2739196e-06 1463.4111
|
|
30 21.726172 21.724 21.726172 0 0 3.4761876e-06 -3188847.9 -3877149.6 -3188847.9 6.3396219e-07 -1.0343881e-05 1707.313
|
|
31 21.726172 21.724 21.726172 0 0 3.910711e-06 -3188847.9 -3877149.6 -3188847.9 4.9402091e-07 -1.0717572e-05 1951.2148
|
|
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -4.5749307e-07 -1.1380751e-05 2195.1167
|
|
Loop time of 0.159683 on 4 procs for 10 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.120458 (75.4361)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0346801 (21.7181)
|
|
Outpt time (%) = 0.00436461 (2.7333)
|
|
Other time (%) = 0.000179589 (0.112466)
|
|
|
|
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: 53248 ave 68224 max 41600 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
|
|
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 = 3.55313 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 -2.8896171e-07 -1.0871514e-05 2439.0185
|
|
33 21.726172 21.724 21.726172 4.3448e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 3.6533779e-07 -1.1673359e-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 -0.00014357399 2439.0185
|
|
35 21.726172 21.724 21.726172 1.30344e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 487.77617 -0.00027369452 2439.0185
|
|
36 21.726172 21.724 21.726172 1.73792e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 731.66429 -0.00040280458 2439.0185
|
|
37 21.726172 21.724 21.726172 2.1724e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 975.55235 -0.00053546856 2439.0185
|
|
38 21.726172 21.724 21.726172 2.60688e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1219.4404 -0.00066628001 2439.0185
|
|
39 21.726172 21.724 21.726172 3.04136e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1463.3285 -0.00079653206 2439.0185
|
|
40 21.726172 21.724 21.726172 3.47584e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1707.2166 -0.0009274285 2439.0185
|
|
41 21.726172 21.724 21.726172 3.91032e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1951.1047 -0.0010581642 2439.0185
|
|
42 21.726172 21.724 21.726172 4.3448e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 2194.9928 -0.0011869943 2439.0185
|
|
Loop time of 0.159736 on 4 procs for 10 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.12067 (75.5431)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0345634 (21.6378)
|
|
Outpt time (%) = 0.00432831 (2.70967)
|
|
Other time (%) = 0.000174701 (0.109369)
|
|
|
|
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: 53248 ave 68224 max 41600 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 212992
|
|
Ave neighs/atom = 416
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|