forked from lijiext/lammps
410 lines
24 KiB
Groff
410 lines
24 KiB
Groff
LAMMPS (15 Feb 2016)
|
|
# 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 MPI processor grid
|
|
reading atoms ...
|
|
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
|
|
Reading potential file ffield.comb with DATE: 2011-02-22
|
|
|
|
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
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 20 steps, delay 0 steps, check no
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 12.5
|
|
ghost atom cutoff = 12.5
|
|
binsize = 6.25 -> bins = 5 5 5
|
|
Memory usage per processor = 6.39852 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
|
0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568
|
|
1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568
|
|
2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
|
|
Loop time of 0.690546 on 1 procs for 2 steps with 1296 atoms
|
|
|
|
Performance: 0.050 ns/day, 479.546 hours/ns, 2.896 timesteps/s
|
|
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.27005 | 0.27005 | 0.27005 | 0.0 | 39.11
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01
|
|
Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01
|
|
Modify | 0.4203 | 0.4203 | 0.4203 | 0.0 | 60.86
|
|
Other | | 4.387e-05 | | | 0.01
|
|
|
|
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 not checked
|
|
|
|
unfix 1
|
|
fix 1 all box/relax aniso 0.0 vmax 0.001
|
|
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
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 12.5
|
|
ghost atom cutoff = 12.5
|
|
binsize = 6.25 -> bins = 5 5 5
|
|
Memory usage per processor = 8.27781 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
|
2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
|
|
3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169
|
|
4 1.0028587 -3.1396788 -3.1398083 0.3165719 -3.4563802 0.7961845 -1.592369 25.56876 25.56876 25.56876 16715.871
|
|
5 1.0028587 -3.1898661 -3.1899956 0.26823211 -3.4582277 0.79593359 -1.5918672 25.54314 25.54314 25.54314 16665.673
|
|
6 1.0028587 -3.2418712 -3.2420007 0.21802935 -3.46003 0.79567997 -1.5913599 25.51752 25.51752 25.51752 16615.576
|
|
7 1.0028587 -3.2952659 -3.2953954 0.16641718 -3.4618126 0.79542651 -1.590853 25.4919 25.4919 25.4919 16565.579
|
|
8 1.0028587 -3.3496093 -3.3497388 0.11386046 -3.4635993 0.79517586 -1.5903517 25.46628 25.46628 25.46628 16515.683
|
|
9 1.0028587 -3.4044042 -3.4045337 0.060834938 -3.4653687 0.7949272 -1.5898544 25.44066 25.44066 25.44066 16465.887
|
|
10 1.0028587 -3.4591871 -3.4593166 0.0077994909 -3.4671161 0.79468287 -1.5893657 25.41504 25.41504 25.41504 16416.191
|
|
11 1.0028587 -3.513522 -3.5136516 -0.044749471 -3.4689021 0.79444783 -1.5888957 25.38942 25.38942 25.38942 16366.595
|
|
12 1.0028587 -3.5669229 -3.5670525 -0.096284014 -3.4707685 0.79422383 -1.5884477 25.3638 25.3638 25.3638 16317.099
|
|
13 1.0028587 -3.6188974 -3.6190269 -0.14629696 -3.4727299 0.79401234 -1.5880247 25.33818 25.33818 25.33818 16267.704
|
|
14 1.0028587 -3.6689504 -3.66908 -0.19428069 -3.4747993 0.79381468 -1.5876294 25.31256 25.31256 25.31256 16218.408
|
|
15 1.0028587 -3.7165899 -3.7167195 -0.23973186 -3.4769876 0.79363192 -1.5872638 25.28694 25.28694 25.28694 16169.211
|
|
16 1.0028587 -3.7613321 -3.7614616 -0.28215725 -3.4793044 0.79346499 -1.58693 25.26132 25.26132 25.26132 16120.114
|
|
17 1.0028587 -3.8027083 -3.8028378 -0.32108032 -3.4817575 0.79331465 -1.5866293 25.2357 25.2357 25.2357 16071.117
|
|
18 1.0028587 -3.8402726 -3.8404022 -0.35604832 -3.4843538 0.79318151 -1.586363 25.21008 25.21008 25.21008 16022.219
|
|
19 1.0028587 -3.873609 -3.8737385 -0.38663966 -3.4870989 0.79306609 -1.5861322 25.18446 25.18446 25.18446 15973.421
|
|
20 1.0028587 -3.9023636 -3.9024931 -0.41247128 -3.4900218 0.79297061 -1.5859412 25.15884 25.15884 25.15884 15924.721
|
|
21 1.0028587 -3.9264347 -3.9265643 -0.43319004 -3.4933742 0.7929094 -1.5858188 25.13322 25.13322 25.13322 15876.121
|
|
22 1.0028587 -3.9452897 -3.9454192 -0.44839149 -3.4970277 0.79287195 -1.5857439 25.1076 25.1076 25.1076 15827.62
|
|
23 1.0028587 -3.958699 -3.9588285 -0.45793805 -3.5008905 0.79285787 -1.5857157 25.08198 25.08198 25.08198 15779.217
|
|
24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913
|
|
25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914
|
|
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
|
|
Loop time of 29.9485 on 1 procs for 24 steps with 1296 atoms
|
|
|
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = linesearch alpha is zero
|
|
Energy initial, next-to-last, final =
|
|
-3.04653512838 -3.96876869389 -3.96876869369
|
|
Force two-norm initial, final = 32801.4 117.257
|
|
Force max component initial, final = 18937.9 67.6917
|
|
Final line search alpha, max atom move = 9.01671e-10 6.10357e-08
|
|
Iterations, force evaluations = 24 53
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 7.6428 | 7.6428 | 7.6428 | 0.0 | 25.52
|
|
Neigh | 0.072307 | 0.072307 | 0.072307 | 0.0 | 0.24
|
|
Comm | 0.0033123 | 0.0033123 | 0.0033123 | 0.0 | 0.01
|
|
Output | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.00
|
|
Modify | 22.217 | 22.217 | 22.217 | 0.0 | 74.18
|
|
Other | | 0.01276 | | | 0.04
|
|
|
|
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: 862272 ave 862272 max 862272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 3
|
|
Dangerous builds not checked
|
|
min_modify dmax 0.2 line quadratic
|
|
|
|
unfix 1
|
|
fix 1 all nve
|
|
run 1
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 20 steps, delay 0 steps, check no
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 12.5
|
|
ghost atom cutoff = 12.5
|
|
binsize = 6.25 -> bins = 5 5 5
|
|
Memory usage per processor = 6.65281 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
|
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
|
|
27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914
|
|
Loop time of 0.283693 on 1 procs for 1 steps with 1296 atoms
|
|
|
|
Performance: 0.061 ns/day, 394.018 hours/ns, 3.525 timesteps/s
|
|
100.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.14656 | 0.14656 | 0.14656 | 0.0 | 51.66
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02
|
|
Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01
|
|
Modify | 0.13702 | 0.13702 | 0.13702 | 0.0 | 48.30
|
|
Other | | 2.337e-05 | | | 0.01
|
|
|
|
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: 862272 ave 862272 max 862272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 0
|
|
Dangerous builds not checked
|
|
|
|
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 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:680)
|
|
run 10
|
|
Memory usage per processor = 7.02781 Mbytes
|
|
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
|
27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
|
|
28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
|
|
29 25.035074 25.034573 25.034573 0 0 0 -87059995 -96445744 -96445673 -126501.16 -147663.09 -107878.31
|
|
30 25.035324 25.034573 25.034573 0 0 0 -68136799 -86908913 -86908841 -126497.63 -147658.05 -107874.8
|
|
31 25.035574 25.034573 25.034573 0 0 0 -49213405 -77372273 -77372200 -126494.09 -147653.02 -107871.3
|
|
32 25.035825 25.034573 25.034573 0 0 0 -30289818 -67835826 -67835753 -126490.56 -147647.98 -107867.79
|
|
33 25.036075 25.034573 25.034573 0 0 0 -11366046 -58299575 -58299501 -126487.03 -147642.95 -107864.28
|
|
34 25.036325 25.034573 25.034573 0 0 0 7557907.5 -48763524 -48763449 -126483.5 -147637.91 -107860.77
|
|
35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27
|
|
36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76
|
|
37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25
|
|
Loop time of 1.61281 on 1 procs for 10 steps with 1296 atoms
|
|
|
|
Performance: 0.107 ns/day, 224.001 hours/ns, 6.200 timesteps/s
|
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 99.80
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.03
|
|
Output | 0.0023828 | 0.0023828 | 0.0023828 | 0.0 | 0.15
|
|
Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01
|
|
Other | | 0.0001204 | | | 0.01
|
|
|
|
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: 862272 ave 862272 max 862272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 0
|
|
Dangerous builds not checked
|
|
|
|
## 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 = 7.77781 Mbytes
|
|
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
|
37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
|
|
38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
|
|
39 25.037076 25.034573 25.035074 0 0 0 92791365 -1081679.6 8300643.1 -126464.81 -147612.37 -107844.24
|
|
40 25.037076 25.034573 25.035324 0 0 0 1.0232711e+08 8457831.4 27222756 -126460.25 -147606.97 -107841.74
|
|
41 25.037076 25.034573 25.035574 0 0 0 1.1186264e+08 17997157 46145038 -126455.7 -147601.57 -107839.24
|
|
42 25.037076 25.034573 25.035825 0 0 0 1.2139794e+08 27536295 65067481 -126451.14 -147596.17 -107836.73
|
|
43 25.037076 25.034573 25.036075 0 0 0 1.3093301e+08 37075242 83990081 -126446.58 -147590.78 -107834.23
|
|
44 25.037076 25.034573 25.036325 0 0 0 1.4046786e+08 46613995 1.0291283e+08 -126442.03 -147585.38 -107831.73
|
|
45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23
|
|
46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72
|
|
47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22
|
|
Loop time of 1.56349 on 1 procs for 10 steps with 1296 atoms
|
|
|
|
Performance: 0.111 ns/day, 217.151 hours/ns, 6.396 timesteps/s
|
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 99.79
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.03
|
|
Output | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.15
|
|
Modify | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01
|
|
Other | | 0.0001137 | | | 0.01
|
|
|
|
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: 862272 ave 862272 max 862272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 0
|
|
Dangerous builds not checked
|
|
|
|
## 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 = 8.54308 Mbytes
|
|
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
|
47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
|
|
48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
|
|
49 25.037076 25.034573 25.037076 0 0 1.0014831e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -88830.837
|
|
50 25.037076 25.034573 25.037076 0 0 1.5022246e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -69839.957
|
|
51 25.037076 25.034573 25.037076 0 0 2.0029661e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.77 -50849.077
|
|
52 25.037076 25.034573 25.037076 0 0 2.5037076e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.76 -31858.197
|
|
53 25.037076 25.034573 25.037076 0 0 3.0044492e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.76 -12867.317
|
|
54 25.037076 25.034573 25.037076 0 0 3.5051907e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 6123.563
|
|
55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443
|
|
56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323
|
|
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203
|
|
Loop time of 1.55801 on 1 procs for 10 steps with 1296 atoms
|
|
|
|
Performance: 0.111 ns/day, 216.390 hours/ns, 6.418 timesteps/s
|
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.555 | 1.555 | 1.555 | 0.0 | 99.80
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03
|
|
Output | 0.0022299 | 0.0022299 | 0.0022299 | 0.0 | 0.14
|
|
Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01
|
|
Other | | 0.0001023 | | | 0.01
|
|
|
|
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: 862272 ave 862272 max 862272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 0
|
|
Dangerous builds not checked
|
|
|
|
## 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 = 9.29308 Mbytes
|
|
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
|
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
|
|
58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
|
|
59 25.037076 25.034573 25.037076 1.0013829e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -107434.78 -147563.72 82087.087
|
|
60 25.037076 25.034573 25.037076 1.5020744e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -88445.781 -147563.72 82087.09
|
|
61 25.037076 25.034573 25.037076 2.0027658e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -69456.779 -147563.71 82087.094
|
|
62 25.037076 25.034573 25.037076 2.5034573e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -50467.776 -147563.71 82087.098
|
|
63 25.037076 25.034573 25.037076 3.0041488e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -31478.773 -147563.7 82087.101
|
|
64 25.037076 25.034573 25.037076 3.5048402e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -12489.77 -147563.7 82087.105
|
|
65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109
|
|
66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113
|
|
67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116
|
|
Loop time of 1.56044 on 1 procs for 10 steps with 1296 atoms
|
|
|
|
Performance: 0.111 ns/day, 216.728 hours/ns, 6.408 timesteps/s
|
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.5574 | 1.5574 | 1.5574 | 0.0 | 99.80
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.03
|
|
Output | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.14
|
|
Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01
|
|
Other | | 0.0001116 | | | 0.01
|
|
|
|
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: 862272 ave 862272 max 862272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 0
|
|
Dangerous builds not checked
|
|
Total wall time: 0:00:44
|