forked from lijiext/lammps
283 lines
15 KiB
Groff
283 lines
15 KiB
Groff
LAMMPS (30 Apr 2015)
|
|
# 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 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 512 atoms
|
|
mass 1 29.0
|
|
change_box all triclinic
|
|
triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0)
|
|
|
|
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
|
|
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 1 steps, delay 0 steps, check yes
|
|
master list distance cutoff = 12.5
|
|
Memory usage per processor = 7.52233 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul
|
|
0 1 -4.6295947 -4.6297237 -4.6297237 0
|
|
1 1 -4.6295965 -4.6297255 -4.6297255 0
|
|
2 1 -4.6295965 -4.6297255 -4.6297255 0
|
|
3 1 -4.6295965 -4.6297255 -4.6297255 0
|
|
Loop time of 0.0429523 on 4 procs for 3 steps with 512 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-4.62972371535 -4.62972550325 -4.62972550325
|
|
Force two-norm initial, final = 5.86582 3.9583e-08
|
|
Force max component initial, final = 3.38663 2.28585e-08
|
|
Final line search alpha, max atom move = 1 2.28585e-08
|
|
Iterations, force evaluations = 3 6
|
|
|
|
Pair time (%) = 0.0327069 (76.1471)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00961107 (22.3761)
|
|
Outpt time (%) = 3.73125e-05 (0.0868696)
|
|
Other time (%) = 0.000597 (1.38991)
|
|
|
|
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
|
|
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 20 steps, delay 0 steps, check no
|
|
master list distance cutoff = 12.5
|
|
Memory usage per processor = 5.89733 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul
|
|
3 1 -4.6295965 -4.6297255 -4.6297255 0
|
|
4 1 -4.6295965 -4.6297255 -4.6297255 0
|
|
Loop time of 0.0060575 on 4 procs for 1 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.00465924 (76.9168)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136727 (22.5715)
|
|
Outpt time (%) = 2.17557e-05 (0.359153)
|
|
Other time (%) = 9.23872e-06 (0.152517)
|
|
|
|
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 NULL 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]
|
|
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:665)
|
|
run 10
|
|
Memory usage per processor = 6.64733 Mbytes
|
|
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
|
4 21.727916 21.727916 21.727916 0 0 0 0.036618297 0.036625051 0.036618342 -1.7136998e-07 -3.2302114e-06 -1.7543151e-06
|
|
5 21.728133 21.727916 21.727916 0 0 0 0.036618988 0.036625612 0.036619564 -1.1309366e-06 -2.412817e-06 -2.6316468e-06
|
|
6 21.72835 21.727916 21.727916 0 0 0 146204.21 77325.824 77325.824 2.3636154e-06 -2.6955085e-06 -5.4243912e-06
|
|
7 21.728568 21.727916 21.727916 0 0 0 292407.66 154648.07 154648.07 -1.2891214e-06 -2.3607767e-06 -4.2545106e-06
|
|
8 21.728785 21.727916 21.727916 0 0 0 438610.41 231966.78 231966.78 -1.7378096e-06 -2.0714741e-06 -3.8921893e-06
|
|
9 21.729002 21.727916 21.727916 0 0 0 584812.43 309281.95 309281.95 2.5425006e-06 9.0454362e-06 -7.1598291e-06
|
|
10 21.729219 21.727916 21.727916 0 0 0 731013.74 386593.58 386593.58 -1.6897864e-06 -2.6139147e-06 -5.4137742e-06
|
|
11 21.729437 21.727916 21.727916 0 0 0 877214.34 463901.66 463901.66 -1.8806784e-06 -1.8704431e-06 -4.8350021e-06
|
|
12 21.729654 21.727916 21.727916 0 0 0 1023414.2 541206.21 541206.21 -9.1665744e-07 -1.59238e-06 -7.7617215e-06
|
|
13 21.729871 21.727916 21.727916 0 0 0 1169613.4 618507.22 618507.22 -1.1565806e-06 -2.0309366e-06 -6.6873647e-06
|
|
14 21.730089 21.727916 21.727916 0 0 0 1315811.8 695804.69 695804.69 1.8915845e-06 7.7289624e-06 -6.2492306e-06
|
|
Loop time of 0.06639 on 4 procs for 10 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.0500078 (75.3243)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0144862 (21.8198)
|
|
Outpt time (%) = 0.00181007 (2.72642)
|
|
Other time (%) = 8.59499e-05 (0.129462)
|
|
|
|
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 NULL 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 = 7.39733 Mbytes
|
|
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
|
14 21.730089 21.727916 21.727916 0 0 0 1462009.6 773098.62 773098.62 -6.2271887e-07 -3.134065e-06 -1.4448086e-06
|
|
15 21.730089 21.727916 21.728133 0 0 0 1462009.6 773098.62 773098.62 -1.4749588e-06 -2.1972704e-06 -2.7974026e-06
|
|
16 21.730089 21.727916 21.72835 0 0 0 1539307.7 850399.78 919275.13 -1.1741349e-06 8.1321584e-06 -2.1634811e-06
|
|
17 21.730089 21.727916 21.728568 0 0 0 1616602.3 927697.4 1065450.9 9.2086349e-07 -2.6001292e-06 -2.9133823e-06
|
|
18 21.730089 21.727916 21.728785 0 0 0 1693893.3 1004991.5 1211626 1.3356364e-06 -2.794764e-06 -9.2778033e-06
|
|
19 21.730089 21.727916 21.729002 0 0 0 1771180.8 1082282 1357800.3 -8.7949961e-07 -3.4755821e-06 -7.1758788e-06
|
|
20 21.730089 21.727916 21.729219 0 0 0 1848464.8 1159569 1503974 1.674426e-06 -2.898863e-06 -2.1520562e-06
|
|
21 21.730089 21.727916 21.729437 0 0 0 1925745.2 1236852.5 1650146.9 -1.7524845e-06 -3.4851467e-06 -1.7806669e-06
|
|
22 21.730089 21.727916 21.729654 0 0 0 2003022.1 1314132.4 1796319.1 -2.1981227e-06 -2.7285159e-06 -2.0486576e-06
|
|
23 21.730089 21.727916 21.729871 0 0 0 2080295.4 1391408.8 1942490.6 -3.6986662e-06 -2.430512e-06 -2.6914988e-06
|
|
24 21.730089 21.727916 21.730089 0 0 0 2157565.2 1468681.6 2088661.4 -7.1345705e-06 -2.6113355e-06 -1.261254e-06
|
|
Loop time of 0.0663998 on 4 procs for 10 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.0500509 (75.3781)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0145006 (21.8383)
|
|
Outpt time (%) = 0.00177175 (2.6683)
|
|
Other time (%) = 7.6592e-05 (0.11535)
|
|
|
|
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 NULL 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 = 8.16262 Mbytes
|
|
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
|
24 21.730089 21.727916 21.730089 0 0 0 2234831.5 1545950.9 2234831.5 -3.9610575e-06 -3.188829e-06 -5.7973926e-07
|
|
25 21.730089 21.727916 21.730089 0 0 4.3460177e-07 2234831.5 1545950.9 2234831.5 -4.4960939e-06 -2.549801e-06 -1.5603844e-06
|
|
26 21.730089 21.727916 21.730089 0 0 8.6920354e-07 2234831.5 1545950.9 2234831.5 -5.49227e-06 -4.2895969e-06 243.66104
|
|
27 21.730089 21.727916 21.730089 0 0 1.3038053e-06 2234831.5 1545950.9 2234831.5 -6.5461301e-06 -6.5635547e-06 487.32212
|
|
28 21.730089 21.727916 21.730089 0 0 1.7384071e-06 2234831.5 1545950.9 2234831.5 -6.2913987e-06 -6.8959666e-06 730.98323
|
|
29 21.730089 21.727916 21.730089 0 0 2.1730089e-06 2234831.5 1545950.9 2234831.5 -6.1650242e-06 -6.374019e-06 974.64422
|
|
30 21.730089 21.727916 21.730089 0 0 2.6076106e-06 2234831.5 1545950.9 2234831.5 -6.8112674e-06 -6.9206286e-06 1218.3053
|
|
31 21.730089 21.727916 21.730089 0 0 3.0422124e-06 2234831.5 1545950.9 2234831.5 -6.5914369e-06 -8.6480249e-06 1461.9664
|
|
32 21.730089 21.727916 21.730089 0 0 3.4768142e-06 2234831.5 1545950.9 2234831.5 -6.62009e-06 -8.621625e-06 1705.6275
|
|
33 21.730089 21.727916 21.730089 0 0 3.911416e-06 2234831.5 1545950.9 2234831.5 -6.712501e-06 -8.7315457e-06 1949.2885
|
|
34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.3958831e-06 -7.1670331e-06 2192.9496
|
|
Loop time of 0.0663879 on 4 procs for 10 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.0500835 (75.4407)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0144514 (21.7681)
|
|
Outpt time (%) = 0.00177711 (2.67686)
|
|
Other time (%) = 7.59363e-05 (0.114383)
|
|
|
|
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 NULL 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 = 8.91262 Mbytes
|
|
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
|
34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.1581426e-06 -1.1350015e-05 2436.6106
|
|
35 21.730089 21.727916 21.730089 4.3455832e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.7014652e-06 -1.1032048e-05 2436.6106
|
|
36 21.730089 21.727916 21.730089 8.6911663e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 243.64726 -0.00014128194 2436.6106
|
|
37 21.730089 21.727916 21.730089 1.3036749e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 487.29457 -0.00027206674 2436.6106
|
|
38 21.730089 21.727916 21.730089 1.7382333e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 730.94189 -0.00040462289 2436.6106
|
|
39 21.730089 21.727916 21.730089 2.1727916e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 974.58915 -0.00053614117 2436.6106
|
|
40 21.730089 21.727916 21.730089 2.6073499e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1218.2364 -0.00066911336 2436.6106
|
|
41 21.730089 21.727916 21.730089 3.0419082e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1461.8837 -0.00080012128 2436.6106
|
|
42 21.730089 21.727916 21.730089 3.4764665e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1705.531 -0.00093156087 2436.6106
|
|
43 21.730089 21.727916 21.730089 3.9110248e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1949.1783 -0.0010618138 2436.6106
|
|
44 21.730089 21.727916 21.730089 4.3455832e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 2192.8256 -0.0011926577 2436.6106
|
|
Loop time of 0.0666665 on 4 procs for 10 steps with 512 atoms
|
|
|
|
Pair time (%) = 0.0502557 (75.3836)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0144997 (21.7496)
|
|
Outpt time (%) = 0.00183129 (2.74694)
|
|
Other time (%) = 7.98702e-05 (0.119806)
|
|
|
|
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
|