forked from lijiext/lammps
260 lines
23 KiB
Groff
260 lines
23 KiB
Groff
LAMMPS (18 Feb 2013)
|
|
units metal
|
|
atom_style charge
|
|
dimension 3
|
|
boundary p p p
|
|
|
|
read_data data.m-HfO2
|
|
triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
|
|
1 by 2 by 2 MPI processor grid
|
|
1500 atoms
|
|
#read_data data.t-HfO2
|
|
#read_data data.c-HfO2
|
|
|
|
mass 1 178.0
|
|
group type1 type 1
|
|
500 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
|
|
1000 atoms in group type2
|
|
compute charge2 type2 property/atom q
|
|
compute q2 type2 reduce ave c_charge2
|
|
|
|
pair_style comb
|
|
pair_coeff * * ffield.comb Hf O
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify every 10 delay 10 check yes
|
|
|
|
timestep 0.00020
|
|
|
|
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
|
|
thermo_modify norm yes
|
|
|
|
fix 1 all nvt temp 300.0 300.0 0.1
|
|
thermo 1
|
|
run 1
|
|
Memory usage per processor = 3.77333 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
0 0 -9.5079733 -9.5079733 5.1477526 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
|
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
|
Loop time of 0.031365 on 4 procs for 1 steps with 1500 atoms
|
|
|
|
Pair time (%) = 0.0307955 (98.1844)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000482798 (1.53929)
|
|
Outpt time (%) = 3.77297e-05 (0.120293)
|
|
Other time (%) = 4.89354e-05 (0.156019)
|
|
|
|
Nlocal: 375 ave 375 max 375 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 6075 ave 6075 max 6075 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: 259375 ave 259375 max 259375 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1037500
|
|
Ave neighs/atom = 691.667
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
fix 2 all qeq/comb 1 0.003 file fq.out
|
|
run 5
|
|
Memory usage per processor = 4.3231 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
|
2 0.44611424 -10.177672 -10.17773 2.5152099 -12.69294 -408898.04 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
|
3 1.1091377 -10.177676 -10.17782 2.5151362 -12.692956 -408487.56 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
|
4 2.0744017 -10.177683 -10.177951 2.5150272 -12.692978 -407877.44 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
|
5 3.3393343 -10.177692 -10.178123 2.5148832 -12.693006 -407066.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
|
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
|
Loop time of 0.21711 on 4 procs for 5 steps with 1500 atoms
|
|
|
|
Pair time (%) = 0.154565 (71.1923)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00278312 (1.2819)
|
|
Outpt time (%) = 0.000246465 (0.113521)
|
|
Other time (%) = 0.0595148 (27.4123)
|
|
|
|
Nlocal: 375 ave 375 max 375 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 6075 ave 6075 max 6075 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: 259375 ave 259375 max 259375 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1037500
|
|
Ave neighs/atom = 691.667
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
unfix 1
|
|
fix 1 all box/relax aniso 0.0 vmax 0.0002
|
|
minimize 1.0e-12 1.0e-18 1000 10000
|
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
|
Memory usage per processor = 5.03804 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
|
7 4.9005371 -10.179122 -10.179755 2.5134924 -12.693247 -399211.14 17620.846 25.636872 25.952767 26.483664 -4.4667689 3.3487003 -1.6743501
|
|
8 4.9005371 -10.180516 -10.181149 2.5123069 -12.693456 -392200.95 17613.885 25.631743 25.948534 26.482818 -4.4666263 3.3487003 -1.6743501
|
|
9 4.9005371 -10.181882 -10.182515 2.5111487 -12.693664 -385024.22 17606.918 25.626615 25.944298 26.481963 -4.4664821 3.3487003 -1.6743501
|
|
10 4.9005371 -10.18322 -10.183853 2.5100185 -12.693872 -377684.02 17599.945 25.621486 25.940062 26.481097 -4.4663361 3.3487003 -1.6743501
|
|
11 4.9005371 -10.184531 -10.185164 2.508917 -12.694081 -370183.53 17592.964 25.616358 25.935823 26.48022 -4.4661881 3.3487003 -1.6743501
|
|
12 4.9005371 -10.18581 -10.186443 2.5078447 -12.694287 -362524.12 17585.976 25.61123 25.931583 26.479331 -4.4660381 3.3487003 -1.6743501
|
|
13 4.9005371 -10.187061 -10.187694 2.5068022 -12.694496 -354711.13 17578.979 25.606101 25.927341 26.478428 -4.4658859 3.3487003 -1.6743501
|
|
14 4.9005371 -10.188281 -10.188914 2.5057902 -12.694704 -346745.81 17571.973 25.600973 25.923098 26.477512 -4.4657313 3.3487003 -1.6743501
|
|
15 4.9005371 -10.189469 -10.190102 2.5048092 -12.694911 -338631.19 17564.957 25.595844 25.918852 26.47658 -4.4655742 3.3487003 -1.6743501
|
|
16 4.9005371 -10.190627 -10.19126 2.5038597 -12.695119 -330371.37 17557.931 25.590716 25.914603 26.475632 -4.4654143 3.3487003 -1.6743501
|
|
17 4.9005371 -10.19175 -10.192383 2.5029424 -12.695325 -321967.67 17550.893 25.585588 25.910353 26.474666 -4.4652514 3.3487003 -1.6743501
|
|
18 4.9005371 -10.19284 -10.193473 2.5020578 -12.695531 -313424.33 17543.842 25.580459 25.906099 26.473681 -4.4650853 3.3487003 -1.6743501
|
|
19 4.9005371 -10.193897 -10.19453 2.5012064 -12.695737 -304744.97 17536.777 25.575331 25.901843 26.472676 -4.4649157 3.3487003 -1.6743501
|
|
20 4.9005371 -10.195049 -10.195682 2.5002594 -12.695942 -295752.55 17529.697 25.570202 25.897584 26.471648 -4.4647424 3.3487003 -1.6743501
|
|
21 4.9005371 -10.196037 -10.19667 2.4994765 -12.696146 -286810.19 17522.602 25.565074 25.893323 26.470598 -4.4645653 3.3487003 -1.6743501
|
|
22 4.9005371 -10.196988 -10.197621 2.4987283 -12.696349 -277740.46 17515.49 25.559946 25.889059 26.469523 -4.4643839 3.3487003 -1.6743501
|
|
23 4.9005371 -10.197903 -10.198536 2.4980153 -12.696552 -268547.09 17508.358 25.554817 25.88479 26.468418 -4.4641976 3.3487003 -1.6743501
|
|
24 4.9005371 -10.198782 -10.199415 2.497338 -12.696753 -259232.88 17501.204 25.549689 25.880518 26.467283 -4.4640061 3.3487003 -1.6743501
|
|
25 4.9005371 -10.199623 -10.200256 2.4966969 -12.696953 -249801.3 17494.027 25.54456 25.876241 26.466113 -4.4638088 3.3487003 -1.6743501
|
|
26 4.9005371 -10.200428 -10.201061 2.4960923 -12.697154 -240255.95 17486.823 25.539432 25.87196 26.464906 -4.4636052 3.3487003 -1.6743501
|
|
27 4.9005371 -10.201196 -10.201829 2.4955247 -12.697353 -230599.57 17479.589 25.534304 25.867673 26.463657 -4.4633945 3.3487003 -1.6743501
|
|
28 4.9005371 -10.201927 -10.20256 2.4949946 -12.697554 -220836.27 17472.324 25.529175 25.86338 26.462362 -4.4631762 3.3487003 -1.6743501
|
|
29 4.9005371 -10.20262 -10.203253 2.4945024 -12.697756 -210968.3 17465.022 25.524047 25.85908 26.461016 -4.4629492 3.3487003 -1.6743501
|
|
30 4.9005371 -10.203281 -10.203914 2.4940484 -12.697962 -201001.66 17457.679 25.518918 25.854774 26.459613 -4.4627126 3.3487003 -1.6743501
|
|
31 4.9005371 -10.203904 -10.204537 2.4936332 -12.69817 -190935.91 17450.29 25.51379 25.85046 26.458146 -4.4624651 3.3487003 -1.6743501
|
|
32 4.9005371 -10.204488 -10.205121 2.493257 -12.698378 -180773.29 17442.85 25.508662 25.846136 26.456606 -4.4622054 3.3487003 -1.6743501
|
|
33 4.9005371 -10.205037 -10.20567 2.4929204 -12.698591 -170517.54 17435.349 25.503533 25.841802 26.454984 -4.4619318 3.3487003 -1.6743501
|
|
34 4.9005371 -10.205549 -10.206182 2.4926237 -12.698806 -160169.44 17427.781 25.498405 25.837457 26.453266 -4.4616421 3.3487003 -1.6743501
|
|
35 4.9005371 -10.206023 -10.206656 2.4923673 -12.699023 -149728.79 17420.132 25.493276 25.833098 26.451438 -4.4613337 3.3487003 -1.6743501
|
|
36 4.9005371 -10.206456 -10.207089 2.4921518 -12.699241 -139194.99 17412.389 25.488148 25.828724 26.44948 -4.4610034 3.3487003 -1.6743501
|
|
37 4.9005371 -10.206852 -10.207486 2.4919775 -12.699463 -128568.57 17404.534 25.48302 25.824331 26.447367 -4.4606471 3.3487003 -1.6743501
|
|
38 4.9005371 -10.207211 -10.207844 2.491845 -12.699689 -117845.52 17396.543 25.477891 25.819915 26.445067 -4.4602591 3.3487003 -1.6743501
|
|
39 4.9005371 -10.20753 -10.208164 2.491755 -12.699918 -107020.01 17388.383 25.472763 25.815472 26.442534 -4.459832 3.3487003 -1.6743501
|
|
40 4.9005371 -10.207815 -10.208448 2.4917081 -12.700156 -96083.354 17380.008 25.467634 25.810993 26.439708 -4.4593554 3.3487003 -1.6743501
|
|
41 4.9005371 -10.208062 -10.208695 2.4917053 -12.700401 -85018.286 17371.351 25.462506 25.806467 26.436497 -4.4588137 3.3487003 -1.6743501
|
|
42 4.9005371 -10.208271 -10.208904 2.491748 -12.700652 -73793.674 17362.307 25.457378 25.801878 26.432756 -4.4581829 3.3487003 -1.6743501
|
|
43 4.9005371 -10.208446 -10.209079 2.4918382 -12.700917 -62360.119 17352.697 25.452249 25.797196 26.428245 -4.4574219 3.3487003 -1.6743501
|
|
44 4.9005371 -10.208582 -10.209215 2.491967 -12.701182 -51542.505 17343.008 25.447525 25.792747 26.422948 -4.4565285 3.3487003 -1.6743501
|
|
45 4.9005371 -10.208681 -10.209314 2.4920939 -12.701408 -43273.049 17334.863 25.44406 25.789315 26.417651 -4.4556351 3.3487003 -1.6743501
|
|
46 4.9005371 -10.208759 -10.209393 2.4922069 -12.701599 -36997.799 17327.922 25.441576 25.786676 26.412354 -4.4547418 3.3487003 -1.6743501
|
|
47 4.9005371 -10.208834 -10.209467 2.4923019 -12.701769 -32264.505 17321.909 25.439848 25.784649 26.407057 -4.4538484 3.3487003 -1.6743501
|
|
48 4.9005371 -10.208909 -10.209542 2.4923792 -12.701921 -28705.843 17316.601 25.438696 25.783087 26.40176 -4.452955 3.3487003 -1.6743501
|
|
49 4.9005371 -10.208986 -10.209619 2.4924408 -12.70206 -26035.132 17311.825 25.437979 25.781876 26.396463 -4.4520616 3.3487003 -1.6743501
|
|
50 4.9005371 -10.209067 -10.2097 2.4924894 -12.702189 -24030.259 17307.449 25.437586 25.780929 26.391166 -4.4511682 3.3487003 -1.6743501
|
|
51 4.9005371 -10.209153 -10.209786 2.4925278 -12.702314 -22521.401 17303.368 25.437435 25.780178 26.385869 -4.4502748 3.3487003 -1.6743501
|
|
52 4.9005371 -10.209241 -10.209874 2.4925582 -12.702432 -21377.916 17299.506 25.437463 25.779571 26.380573 -4.4493815 3.3487003 -1.6743501
|
|
53 4.9005371 -10.20933 -10.209963 2.4925827 -12.702546 -20503.155 17295.805 25.437622 25.779072 26.375276 -4.4484881 3.3487003 -1.6743501
|
|
54 4.9005371 -10.20942 -10.210053 2.4926026 -12.702655 -19825.084 17292.222 25.437876 25.77865 26.369979 -4.4475947 3.3487003 -1.6743501
|
|
55 4.9005371 -10.20951 -10.210143 2.4926193 -12.702762 -19290.332 17288.725 25.4382 25.778286 26.364682 -4.4467013 3.3487003 -1.6743501
|
|
56 4.9005371 -10.209601 -10.210234 2.4926335 -12.702867 -18859.558 17285.289 25.438575 25.777963 26.359385 -4.4458079 3.3487003 -1.6743501
|
|
57 4.9005371 -10.209691 -10.210324 2.4926461 -12.70297 -18503.909 17281.899 25.438986 25.77767 26.354088 -4.4449146 3.3487003 -1.6743501
|
|
58 4.9005371 -10.209782 -10.210415 2.4926574 -12.703072 -18202.31 17278.541 25.439423 25.777399 26.348791 -4.4440212 3.3487003 -1.6743501
|
|
59 4.9005371 -10.209872 -10.210505 2.4926678 -12.703173 -17939.44 17275.206 25.439879 25.777144 26.343494 -4.4431278 3.3487003 -1.6743501
|
|
60 4.9005371 -10.209962 -10.210595 2.4926777 -12.703272 -17704.202 17271.887 25.440348 25.776901 26.338197 -4.4422344 3.3487003 -1.6743501
|
|
61 4.9005371 -10.210051 -10.210684 2.4926871 -12.703371 -17488.592 17268.581 25.440826 25.776666 26.3329 -4.441341 3.3487003 -1.6743501
|
|
62 4.9005371 -10.21014 -10.210773 2.4926963 -12.703469 -17286.86 17265.282 25.441311 25.776436 26.327604 -4.4404476 3.3487003 -1.6743501
|
|
63 4.9005371 -10.210227 -10.21086 2.4927054 -12.703566 -17094.395 17261.99 25.441799 25.776211 26.322307 -4.4395543 3.3487003 -1.6743501
|
|
64 4.9005371 -10.210317 -10.21095 2.4927143 -12.703664 -16910.273 17258.701 25.442291 25.77599 26.31701 -4.4386609 3.3487003 -1.6743501
|
|
65 4.9005371 -10.210403 -10.211036 2.4927232 -12.703759 -16729.397 17255.416 25.442785 25.775771 26.311713 -4.4377675 3.3487003 -1.6743501
|
|
66 4.9005371 -10.210491 -10.211124 2.4927321 -12.703856 -16553.119 17252.132 25.443279 25.775553 26.306416 -4.4368741 3.3487003 -1.6743501
|
|
67 4.9005371 -10.210578 -10.211211 2.492741 -12.703952 -16378.985 17248.849 25.443775 25.775338 26.301119 -4.4359807 3.3487003 -1.6743501
|
|
68 4.9005371 -10.210665 -10.211298 2.49275 -12.704048 -16206.061 17245.568 25.44427 25.775123 26.295822 -4.4350874 3.3487003 -1.6743501
|
|
69 4.9005371 -10.210751 -10.211384 2.492759 -12.704143 -16034.089 17242.287 25.444765 25.77491 26.290525 -4.434194 3.3487003 -1.6743501
|
|
70 4.9005371 -10.210836 -10.211469 2.4927681 -12.704237 -15862.739 17239.006 25.44526 25.774697 26.285228 -4.4333006 3.3487003 -1.6743501
|
|
71 4.9005371 -10.210921 -10.211554 2.4927772 -12.704331 -15691.781 17235.726 25.445755 25.774485 26.279931 -4.4324072 3.3487003 -1.6743501
|
|
72 4.9005371 -10.211005 -10.211638 2.4927864 -12.704424 -15521.058 17232.446 25.44625 25.774275 26.274635 -4.4315138 3.3487003 -1.6743501
|
|
73 4.9005371 -10.211088 -10.211721 2.4927957 -12.704517 -15350.462 17229.166 25.446743 25.774065 26.269338 -4.4306204 3.3487003 -1.6743501
|
|
74 4.9005371 -10.211171 -10.211804 2.4928051 -12.704609 -15179.92 17225.886 25.447237 25.773855 26.264041 -4.4297271 3.3487003 -1.6743501
|
|
75 4.9005371 -10.211253 -10.211887 2.4928145 -12.704701 -15009.382 17222.606 25.447729 25.773647 26.258744 -4.4288337 3.3487003 -1.6743501
|
|
76 4.9005371 -10.211335 -10.211968 2.492824 -12.704792 -14838.814 17219.326 25.448221 25.773439 26.253447 -4.4279403 3.3487003 -1.6743501
|
|
77 4.9005371 -10.211416 -10.212049 2.4928336 -12.704883 -14668.193 17216.046 25.448713 25.773232 26.24815 -4.4270469 3.3487003 -1.6743501
|
|
78 4.9005371 -10.211495 -10.212128 2.4928433 -12.704971 -14496.606 17212.766 25.449203 25.773026 26.242853 -4.4261535 3.3487003 -1.6743501
|
|
79 4.9005371 -10.211574 -10.212207 2.492853 -12.70506 -14326.218 17209.486 25.449694 25.77282 26.237556 -4.4252602 3.3487003 -1.6743501
|
|
80 4.9005371 -10.211653 -10.212286 2.4928628 -12.705149 -14155.606 17206.206 25.450183 25.772616 26.232259 -4.4243668 3.3487003 -1.6743501
|
|
81 4.9005371 -10.211693 -10.212326 2.4928678 -12.705194 -14070.237 17204.566 25.450428 25.772514 26.229611 -4.4239201 3.3487003 -1.6743501
|
|
82 4.9005371 -10.211712 -10.212345 2.4928703 -12.705216 -14027.539 17203.746 25.45055 25.772463 26.228287 -4.4236967 3.3487003 -1.6743501
|
|
83 4.9005371 -10.211717 -10.21235 2.4928709 -12.705221 -14016.863 17203.541 25.45058 25.77245 26.227956 -4.4236409 3.3487003 -1.6743501
|
|
84 4.9005371 -10.21172 -10.212353 2.4928712 -12.705224 -14011.525 17203.438 25.450596 25.772444 26.22779 -4.423613 3.3487003 -1.6743501
|
|
85 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.856 17203.387 25.450603 25.772441 26.227707 -4.423599 3.3487003 -1.6743501
|
|
86 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.69 17203.384 25.450604 25.77244 26.227702 -4.4235981 3.3487003 -1.6743501
|
|
87 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.606 17203.382 25.450604 25.77244 26.2277 -4.4235977 3.3487003 -1.6743501
|
|
88 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
|
|
89 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
|
|
Loop time of 4.8661 on 4 procs for 83 steps with 1500 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = linesearch alpha is zero
|
|
Energy initial, next-to-last, final =
|
|
-10.178336106 -10.212354026 -10.212354026
|
|
Force two-norm initial, final = 8831.76 490.29
|
|
Force max component initial, final = 6793.35 484.808
|
|
Final line search alpha, max atom move = 5.03582e-11 2.44141e-08
|
|
Iterations, force evaluations = 83 147
|
|
|
|
Pair time (%) = 4.62397 (95.024)
|
|
Neigh time (%) = 0.00863427 (0.177437)
|
|
Comm time (%) = 0.200844 (4.12742)
|
|
Outpt time (%) = 0.00380659 (0.0782267)
|
|
Other time (%) = 0.0288506 (0.592889)
|
|
|
|
Nlocal: 375 ave 375 max 375 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 6075 ave 6075 max 6075 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: 262750 ave 262750 max 262750 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1051000
|
|
Ave neighs/atom = 700.667
|
|
Neighbor list builds = 1
|
|
Dangerous builds = 0
|
|
min_modify dmax 0.005 line quadratic
|
|
|
|
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
|
#dump_modify 1 element Hf O
|
|
|
|
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 1 pad 2 element Hf O
|
|
|
|
velocity all create 300.1 2398378
|
|
run 10
|
|
Memory usage per processor = 4.32835 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
89 300.1 -10.173589 -10.212354 2.4928714 -12.705225 -10457.266 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
90 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
91 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
92 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
93 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
94 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
95 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
96 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
97 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
98 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
99 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
|
Loop time of 0.449717 on 4 procs for 10 steps with 1500 atoms
|
|
|
|
Pair time (%) = 0.312709 (69.5346)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0134462 (2.98991)
|
|
Outpt time (%) = 0.000474274 (0.105461)
|
|
Other time (%) = 0.123088 (27.37)
|
|
|
|
Nlocal: 375 ave 375 max 375 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 6075 ave 6075 max 6075 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: 264625 ave 264625 max 264625 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1058500
|
|
Ave neighs/atom = 705.667
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|