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lammps/examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.4
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log.5Oct16.comb.Cu2O.elastic.g++.4
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LAMMPS (5 Oct 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 2 by 2 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 = 6.28094 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_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 0.168944 on 4 procs for 2 steps with 1296 atoms
Performance: 0.205 ns/day, 117.322 hours/ns, 11.838 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.064867 | 0.065282 | 0.065606 | 0.1 | 38.64
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00026083 | 0.00059474 | 0.001004 | 1.1 | 0.35
Output | 7.1049e-05 | 7.3791e-05 | 8.1062e-05 | 0.0 | 0.04
Modify | 0.10295 | 0.10296 | 0.10297 | 0.0 | 60.94
Other | | 3.177e-05 | | | 0.02
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 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 = 8.15594 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_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 7.60393 on 4 procs for 24 steps with 1296 atoms
99.9% CPU use with 4 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 | 1.8378 | 1.8844 | 1.9098 | 2.1 | 24.78
Neigh | 0.017217 | 0.01784 | 0.018236 | 0.3 | 0.23
Comm | 0.011872 | 0.03777 | 0.08501 | 14.8 | 0.50
Output | 0.00087929 | 0.00090992 | 0.00099182 | 0.2 | 0.01
Modify | 5.6557 | 5.6558 | 5.6559 | 0.0 | 74.38
Other | | 0.007261 | | | 0.10
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2
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 = 6.53094 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_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 0.0698364 on 4 procs for 1 steps with 1296 atoms
Performance: 0.247 ns/day, 96.995 hours/ns, 14.319 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.034876 | 0.035652 | 0.036197 | 0.3 | 51.05
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00012708 | 0.00067472 | 0.0014517 | 2.0 | 0.97
Output | 3.5048e-05 | 3.6299e-05 | 3.9101e-05 | 0.0 | 0.05
Modify | 0.033457 | 0.033461 | 0.033464 | 0.0 | 47.91
Other | | 1.24e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2
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:690)
run 10
Memory usage per processor = 6.90594 Mbytes
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]
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 0.395692 on 4 procs for 10 steps with 1296 atoms
Performance: 0.437 ns/day, 54.957 hours/ns, 25.272 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37577 | 0.38538 | 0.39123 | 1.0 | 97.39
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0016012 | 0.0074702 | 0.017095 | 7.0 | 1.89
Output | 0.0026791 | 0.0027133 | 0.0027606 | 0.1 | 0.69
Modify | 5.6028e-05 | 5.8174e-05 | 6.1035e-05 | 0.0 | 0.01
Other | | 7.373e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2
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 = 7.65594 Mbytes
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]
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 0.395265 on 4 procs for 10 steps with 1296 atoms
Performance: 0.437 ns/day, 54.898 hours/ns, 25.300 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37558 | 0.38392 | 0.39002 | 1.0 | 97.13
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0023744 | 0.0084905 | 0.016869 | 6.7 | 2.15
Output | 0.0026851 | 0.0027224 | 0.0027671 | 0.1 | 0.69
Modify | 5.3167e-05 | 5.6148e-05 | 5.8651e-05 | 0.0 | 0.01
Other | | 7.594e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2
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 = 8.42123 Mbytes
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]
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 0.395982 on 4 procs for 10 steps with 1296 atoms
Performance: 0.436 ns/day, 54.997 hours/ns, 25.254 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37606 | 0.38505 | 0.39068 | 1.0 | 97.24
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0021853 | 0.0078424 | 0.016867 | 6.7 | 1.98
Output | 0.0029173 | 0.0029593 | 0.0030072 | 0.1 | 0.75
Modify | 5.3167e-05 | 5.4538e-05 | 5.722e-05 | 0.0 | 0.01
Other | | 7.403e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2
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 = 9.17123 Mbytes
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]
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 0.393499 on 4 procs for 10 steps with 1296 atoms
Performance: 0.439 ns/day, 54.653 hours/ns, 25.413 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37563 | 0.38304 | 0.38942 | 1.0 | 97.34
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0013115 | 0.0077351 | 0.015176 | 6.8 | 1.97
Output | 0.002558 | 0.0025953 | 0.0026426 | 0.1 | 0.66
Modify | 5.1975e-05 | 5.4598e-05 | 5.8174e-05 | 0.0 | 0.01
Other | | 7.737e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 862272
Ave neighs/atom = 665.333
Neighbor list builds = 0
Dangerous builds not checked
Total wall time: 0:00:11
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