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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4711 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2010-09-06 19:26:20 +00:00
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commit 64f14417e7
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examples/colloid/log.colloid.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# Big colloid particles and small LJ particles
units lj
atom_style atomic
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
mass 1 9
mass 2 1
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
communicate multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
fix 2 all enforce2d
dump 1 all atom 200 dump.colloid
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Memory usage per processor = 1.84805 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
4000 2.0978894 0.0081401736 2.1036985 0.049192217 41664.559
5000 2.0428684 -0.00010722124 2.0404914 0.069391752 27239.613
6000 2.0019359 0.0031628998 2.0028745 0.094013179 20369.423
7000 1.9859909 0.0083584854 1.9921427 0.11907545 16950.719
8000 1.9844995 0.018823846 2.0011183 0.15140382 14935.157
9000 2.0136412 0.0025888284 2.0139927 0.1508535 13559.132
10000 2.024979 -0.0013617278 2.0213673 0.15704325 12420.294
11000 2.0057261 0.014666062 2.0181636 0.19581308 11367.173
12000 1.9956708 0.027177644 2.0206311 0.21321459 10459.36
13000 1.997959 0.021344943 2.0170839 0.22767396 9688.7235
14000 2.0053139 0.018752845 2.0218386 0.23937083 9035.5752
15000 2.0080175 0.016121788 2.0219082 0.27453929 8472.6599
16000 2.0134958 0.017190654 2.0284492 0.29545011 8018.8828
17000 1.9948094 0.030593329 2.0231862 0.31639324 7660.0205
18000 1.9888692 0.03866718 2.0253265 0.37624499 7343.9859
19000 2.0178864 0.015784628 2.0314289 0.36208151 7023.858
20000 1.9974336 0.034034531 2.0292487 0.36977001 6766.9639
21000 2.0075467 0.027457169 2.0327733 0.39171127 6515.3658
22000 1.9776525 0.056409217 2.0318644 0.45665965 6308.0579
23000 1.9868859 0.05125969 2.035938 0.45997816 6086.0284
24000 2.025575 0.024864929 2.0481893 0.4614688 5877.2914
25000 2.0229719 0.02993936 2.0506635 0.43975465 5678.5742
26000 2.0116839 0.040441814 2.0498905 0.56364223 5510.9392
27000 1.9927671 0.056780401 2.0473333 0.5435277 5418.0519
28000 2.0002455 0.048430948 2.0464539 0.54245177 5293.9817
29000 2.0027552 0.045188838 2.0457187 0.59393189 5149.2915
30000 2.0110981 0.04212224 2.0509858 0.53983977 5024.1603
31000 2.0103074 0.040614839 2.0486886 0.59127674 4968.3476
32000 2.0131878 0.034850997 2.0458019 0.54445776 4887.6392
33000 1.9795396 0.06888144 2.0462216 0.65710066 4759.8655
34000 2.0089206 0.044451973 2.0511405 0.61216346 4649.6158
35000 1.9852871 0.070975603 2.0540568 0.67074703 4575.8914
36000 1.9955339 0.069823373 2.06314 0.6720079 4498.8166
37000 2.0204607 0.039300432 2.0575161 0.60707297 4445.1332
38000 2.0066321 0.049640648 2.0540432 0.67871134 4366.3923
39000 1.9985924 0.072532872 2.0689046 0.77767565 4275.8245
40000 1.9910609 0.092339589 2.0811882 0.87608554 4203.2838
41000 1.9860042 0.10022021 2.0840177 0.86512783 4157.403
42000 2.0155072 0.068809689 2.0820775 0.80227153 4104.6347
43000 1.9766433 0.098409454 2.0728565 0.90326816 4041.9332
44000 1.9849649 0.075124531 2.0578839 0.90303861 3977.2148
45000 2.016926 0.053835025 2.06852 0.93357872 3939.6486
46000 2.0139764 0.062641204 2.0743798 0.92342056 3885.512
47000 2.00577 0.07951429 2.0830556 0.91383738 3864.1237
48000 2.0129787 0.091650954 2.102393 0.87567088 3815.2512
49000 2.0113794 0.085651277 2.0947959 0.8792936 3790.0177
50000 2.0081683 0.088519221 2.0944563 0.96671733 3739.3343
Loop time of 12.9281 on 1 procs for 50000 steps with 900 atoms
Pair time (%) = 7.46432 (57.7373)
Neigh time (%) = 1.48375 (11.477)
Comm time (%) = 0.328302 (2.53945)
Outpt time (%) = 0.343754 (2.65898)
Other time (%) = 3.30794 (25.5873)
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 604 ave 604 max 604 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6045 ave 6045 max 6045 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6045
Ave neighs/atom = 6.71667
Neighbor list builds = 2774
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# Big colloid particles and small LJ particles
units lj
atom_style atomic
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
mass 1 9
mass 2 1
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
communicate multi
# colloid potential
pair_style colloid 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
fix 2 all enforce2d
dump 1 all atom 200 dump.colloid
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Memory usage per processor = 1.72729 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
4000 2.0978894 0.0081401738 2.1036985 0.049192217 41664.559
5000 2.0428684 -0.00010721686 2.0404914 0.069391753 27239.613
6000 2.0019422 0.0031508864 2.0028687 0.094008052 20369.42
7000 1.9804962 0.014232286 1.9925279 0.1213326 16950.471
8000 1.9799939 0.02110424 1.9988982 0.14355161 14946.998
9000 2.0086754 0.0075582088 2.0140018 0.15413456 13541.773
10000 2.0111846 0.014837261 2.0237872 0.17815644 12376.563
11000 2.0009867 0.023585324 2.0223487 0.18476862 11349.094
12000 2.0081888 0.021042968 2.0270005 0.20805315 10413.786
13000 2.0073242 0.022660628 2.0277545 0.2618024 9580.8617
14000 2.0132995 0.011098412 2.0221609 0.24241844 8955.2796
15000 1.9935123 0.027506763 2.018804 0.28347963 8481.1002
16000 2.0138701 0.010098081 2.0217306 0.27116735 8101.8048
17000 1.9961144 0.032341929 2.0262384 0.35173752 7726.2016
18000 2.0062141 0.017727613 2.0217126 0.31815455 7335.2691
19000 1.9722426 0.049842571 2.0198938 0.38305016 7017.8694
20000 2.0105249 0.025718126 2.0340091 0.39144988 6741.2107
21000 2.0202359 0.021844017 2.0398352 0.37267453 6490.7505
22000 2.0170475 0.027363384 2.0421698 0.3980519 6260.4648
23000 2.0002266 0.044664532 2.0426686 0.46416007 6036.0867
24000 2.0244857 0.018602855 2.0408391 0.44083256 5860.8857
25000 2.0155484 0.026604773 2.0399137 0.45089025 5705.4285
26000 2.0042083 0.038741004 2.0407225 0.50867855 5561.0521
27000 1.9890793 0.0499586 2.0368278 0.50693757 5431.3526
28000 2.0218464 0.03042568 2.0500256 0.50915338 5263.3705
29000 1.9873046 0.070059134 2.0551556 0.61561587 5138.5563
30000 2.0292021 0.023123832 2.0500712 0.56287385 5021.227
31000 1.9989274 0.056386862 2.0530932 0.62191836 4892.4219
32000 1.9785651 0.069403334 2.04577 0.6742955 4820.7949
33000 1.9876977 0.072553911 2.0580431 0.70765298 4749.2349
34000 1.9947836 0.07320354 2.0657708 0.70095294 4667.4497
35000 2.0136399 0.058792128 2.0701947 0.70766639 4572.4829
36000 2.0168328 0.054366679 2.0689586 0.72746701 4465.383
37000 2.0156725 0.058393266 2.0718261 0.67356394 4423.8328
38000 2.0069983 0.063326137 2.0680945 0.69973651 4367.1573
39000 1.9848816 0.069121229 2.0517974 0.8203791 4284.988
40000 2.0023359 0.060995146 2.0611062 0.79316005 4178.2125
41000 1.993631 0.070869533 2.0622854 0.83534613 4125.4539
42000 1.9734126 0.092315085 2.063535 0.90817003 4122.7493
43000 1.9855237 0.090960071 2.0742776 0.85735304 4071.5294
44000 2.0136311 0.069947968 2.0813417 0.84905758 3994.5619
45000 2.0118382 0.068803927 2.0784067 0.80982528 3931.1881
46000 2.0567836 0.034733386 2.0892317 0.82276486 3901.416
47000 1.990275 0.091141439 2.079205 0.9321676 3851.0061
48000 2.0059895 0.081535957 2.0852966 0.8686178 3826.0905
49000 2.0276188 0.060350089 2.085716 0.89407727 3786.439
50000 2.0129898 0.0842833 2.0950365 0.98615893 3740.8972
Loop time of 28.5106 on 4 procs for 50000 steps with 900 atoms
Pair time (%) = 2.29112 (8.03604)
Neigh time (%) = 0.42835 (1.50242)
Comm time (%) = 14.4108 (50.5454)
Outpt time (%) = 0.368388 (1.29211)
Other time (%) = 11.0119 (38.624)
Nlocal: 225 ave 245 max 205 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 310.5 ave 320 max 292 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Neighs: 1501 ave 1612 max 1344 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 6004
Ave neighs/atom = 6.67111
Neighbor list builds = 2778
Dangerous builds = 0

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LAMMPS (3 Sep 2010)
# Pure Cu crystal, structure created by LAMMPS, qeq off
units metal
atom_style charge
dimension 3
boundary p p p
lattice fcc 3.615
Lattice spacing in x,y,z = 3.615 3.615 3.615
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 256 atoms
mass 1 63.54
pair_style comb
pair_coeff * * ffield.comb Cu
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Cu
fix 1 all nve
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
run 10
Memory usage per processor = 2.55348 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0
2 10.098572 -3.5063151 -3.5076153 -3.5076153 0 27.563765 3023.4645 14.46 14.46 14.46 0
3 10.096788 -3.5063151 -3.5076151 -3.5076151 0 27.64839 3023.4645 14.46 14.46 14.46 0
4 10.094291 -3.5063151 -3.5076148 -3.5076148 0 27.766843 3023.4645 14.46 14.46 14.46 0
5 10.09108 -3.5063151 -3.5076144 -3.5076144 0 27.919101 3023.4645 14.46 14.46 14.46 0
6 10.087158 -3.5063151 -3.5076139 -3.5076139 0 28.105138 3023.4645 14.46 14.46 14.46 0
7 10.082524 -3.5063151 -3.5076133 -3.5076133 0 28.324919 3023.4645 14.46 14.46 14.46 0
8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0
9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0
10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0
Loop time of 0.799183 on 1 procs for 10 steps with 256 atoms
Pair time (%) = 0.79663 (99.6805)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000517845 (0.0647968)
Outpt time (%) = 0.00177693 (0.222344)
Other time (%) = 0.000258446 (0.0323387)
Nlocal: 256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4375 ave 4375 max 4375 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: 172544 ave 172544 max 172544 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 172544
Ave neighs/atom = 674
Neighbor list builds = 0
Dangerous builds = 0

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LAMMPS (3 Sep 2010)
# Pure Cu crystal, structure created by LAMMPS, qeq off
units metal
atom_style charge
dimension 3
boundary p p p
lattice fcc 3.615
Lattice spacing in x,y,z = 3.615 3.615 3.615
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
1 by 2 by 2 processor grid
create_atoms 1 box
Created 256 atoms
mass 1 63.54
pair_style comb
pair_coeff * * ffield.comb Cu
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Cu
fix 1 all nve
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
run 10
Memory usage per processor = 2.02958 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
1 10.099638 -3.5063151 -3.5076155 -3.5076155 0 27.513531 3023.4645 14.46 14.46 14.46 0
2 10.098553 -3.5063151 -3.5076153 -3.5076153 0 27.565957 3023.4645 14.46 14.46 14.46 0
3 10.096744 -3.5063151 -3.5076151 -3.5076151 0 27.653322 3023.4645 14.46 14.46 14.46 0
4 10.094212 -3.5063151 -3.5076148 -3.5076148 0 27.775611 3023.4645 14.46 14.46 14.46 0
5 10.090958 -3.5063151 -3.5076144 -3.5076144 0 27.932801 3023.4645 14.46 14.46 14.46 0
6 10.086981 -3.5063151 -3.5076139 -3.5076139 0 28.124863 3023.4645 14.46 14.46 14.46 0
7 10.082283 -3.5063151 -3.5076132 -3.5076132 0 28.351761 3023.4645 14.46 14.46 14.46 0
8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0
9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0
10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0
Loop time of 0.203218 on 4 procs for 10 steps with 256 atoms
Pair time (%) = 0.197568 (97.2197)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00359905 (1.77103)
Outpt time (%) = 0.00184023 (0.905546)
Other time (%) = 0.000210822 (0.103742)
Nlocal: 64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2971 ave 2971 max 2971 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: 43136 ave 43136 max 43136 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 172544
Ave neighs/atom = 674
Neighbor list builds = 0
Dangerous builds = 0

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LAMMPS (3 Sep 2010)
# 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 processor grid
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
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
Memory usage per processor = 5.52723 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7242049 -1.4484098 25.62 25.62 25.62 16816.568
1 0.99888603 -3.8382346 -3.8383636 -0.98190731 -2.8564563 0.72420559 -1.4484112 25.62 25.62 25.62 16816.568
2 0.99630818 -3.8382357 -3.8383643 -0.98190247 -2.8564619 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
Loop time of 1.064 on 1 procs for 2 steps with 1296 atoms
Pair time (%) = 0.310581 (29.1899)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000265837 (0.0249846)
Outpt time (%) = 0.0163434 (1.53603)
Other time (%) = 0.736811 (69.2491)
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 = 0
unfix 1
fix 1 all box/relax aniso 0.0 vmax 0.001
minimize 1.0e-14 1.0e-20 1000 10000
Memory usage per processor = 6.73806 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
2 0.99630818 -3.8450156 -3.8451443 -0.9730989 -2.8720454 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
3 0.99630818 -3.8450363 -3.845165 -0.96980248 -2.8753625 0.72420633 -1.4484127 25.59438 25.594381 25.59438 16766.17
4 0.99630818 -3.8450363 -3.845165 -0.96980248 -2.8753625 0.72420633 -1.4484127 25.59438 25.594381 25.59438 16766.17
Loop time of 2.39681 on 1 procs for 2 steps with 1296 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-3.84514426755 -3.84516502572 -3.84516502572
Force two-norm initial, final = 14.0246 26.0583
Force max component initial, final = 8.0711 15.031
Final line search alpha, max atom move = 1.62425e-08 2.44141e-07
Iterations, force evaluations = 2 14
Pair time (%) = 2.37359 (99.0313)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0015769 (0.0657916)
Outpt time (%) = 0.00819993 (0.342118)
Other time (%) = 0.0134406 (0.56077)
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 = 0
min_modify dmax 0.2 line quadratic
unfix 1
fix 1 all nve
run 1
Memory usage per processor = 5.70388 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
4 0.99630818 -3.8450363 -3.845165 -0.96980248 -2.8753625 0.72228138 -1.4445628 25.59438 25.594381 25.59438 16766.17
5 0.99306597 -3.8417666 -3.8418949 -0.98313581 -2.8587591 0.72228116 -1.4445623 25.59438 25.594381 25.59438 16766.17
Loop time of 0.485355 on 1 procs for 1 steps with 1296 atoms
Pair time (%) = 0.158844 (32.7274)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000106812 (0.0220069)
Outpt time (%) = 0.0082612 (1.70209)
Other time (%) = 0.318143 (65.5485)
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 = 0
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 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 = 5.70462 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
5 25.59438 25.594381 25.59438 0 0 0 -23857114 -23854049 -23856106 -45004.045 -67738.311 -60623.333
6 25.594636 25.594381 25.59438 0 0 0 -23857114 -23854049 -23856106 -45004.045 -67738.311 -60623.333
7 25.594892 25.594381 25.59438 0 0 0 -23528057 -23833077 -23835134 -45002.969 -67736.917 -60617.909
8 25.595148 25.594381 25.59438 0 0 0 -23199001 -23812111 -23814168 -45001.894 -67735.524 -60612.485
9 25.595404 25.594381 25.59438 0 0 0 -22869945 -23791151 -23793208 -45000.819 -67734.132 -60607.061
10 25.59566 25.594381 25.59438 0 0 0 -22540889 -23770196 -23772253 -44999.745 -67732.74 -60601.638
11 25.595916 25.594381 25.59438 0 0 0 -22211833 -23749246 -23751303 -44998.671 -67731.349 -60596.215
12 25.596172 25.594381 25.59438 0 0 0 -21882777 -23728302 -23730359 -44997.598 -67729.957 -60590.792
13 25.596428 25.594381 25.59438 0 0 0 -21553721 -23707363 -23709420 -44996.525 -67728.565 -60585.369
14 25.596684 25.594381 25.59438 0 0 0 -21224666 -23686430 -23688487 -44995.452 -67727.173 -60579.947
15 25.59694 25.594381 25.59438 0 0 0 -20895611 -23665502 -23667559 -44994.38 -67725.781 -60574.526
Loop time of 1.7195 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.71178 (99.5509)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00128412 (0.07468)
Outpt time (%) = 0.00570416 (0.331734)
Other time (%) = 0.000734329 (0.042706)
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 = 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 = 6.22171 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
15 25.59694 25.594381 25.59438 0 0 0 -20566556 -23644580 -23646637 -44993.307 -67724.389 -60569.104
16 25.59694 25.594381 25.594636 0 0 0 -20566556 -23644580 -23646637 -44993.307 -67724.389 -60569.104
17 25.59694 25.594381 25.594892 0 0 0 -20545637 -23623603 -23317633 -44987.612 -67722.996 -60567.985
18 25.59694 25.594381 25.595148 0 0 0 -20524723 -23602632 -22988629 -44981.918 -67721.603 -60566.866
19 25.59694 25.594381 25.595404 0 0 0 -20503815 -23581667 -22659626 -44976.224 -67720.211 -60565.747
20 25.59694 25.594381 25.59566 0 0 0 -20482913 -23560707 -22330623 -44970.53 -67718.818 -60564.629
21 25.59694 25.594381 25.595916 0 0 0 -20462016 -23539752 -22001619 -44964.836 -67717.425 -60563.51
22 25.59694 25.594381 25.596172 0 0 0 -20441124 -23518803 -21672616 -44959.142 -67716.033 -60562.392
23 25.59694 25.594381 25.596428 0 0 0 -20420238 -23497859 -21343613 -44953.449 -67714.64 -60561.274
24 25.59694 25.594381 25.596683 0 0 0 -20399358 -23476921 -21014611 -44947.755 -67713.247 -60560.156
25 25.59694 25.594381 25.596939 0 0 0 -20378483 -23455988 -20685608 -44942.062 -67711.854 -60559.038
Loop time of 1.71667 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.70889 (99.5472)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00131202 (0.0764282)
Outpt time (%) = 0.0057714 (0.336198)
Other time (%) = 0.000689268 (0.0401515)
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 = 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 = 6.7388 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
25 25.59694 25.594381 25.596939 0 0 0 -20357613 -23435061 -20356606 -44936.368 -67710.462 -60557.92
26 25.59694 25.594381 25.596939 0 0 5.1193879e-07 -20357613 -23435061 -20356606 -44936.368 -67710.462 -60557.92
27 25.59694 25.594381 25.596939 0 0 1.0238776e-06 -20357613 -23435061 -20356606 -44936.362 -67710.456 -60293.521
28 25.59694 25.594381 25.596939 0 0 1.5358164e-06 -20357613 -23435061 -20356606 -44936.356 -67710.451 -60029.122
29 25.59694 25.594381 25.596939 0 0 2.0477552e-06 -20357613 -23435061 -20356606 -44936.35 -67710.445 -59764.724
30 25.59694 25.594381 25.596939 0 0 2.5596939e-06 -20357613 -23435061 -20356606 -44936.344 -67710.439 -59500.325
31 25.59694 25.594381 25.596939 0 0 3.0716327e-06 -20357613 -23435061 -20356606 -44936.338 -67710.434 -59235.927
32 25.59694 25.594381 25.596939 0 0 3.5835715e-06 -20357613 -23435061 -20356606 -44936.332 -67710.428 -58971.528
33 25.59694 25.594381 25.596939 0 0 4.0955103e-06 -20357613 -23435061 -20356606 -44936.326 -67710.422 -58707.129
34 25.59694 25.594381 25.596939 0 0 4.6074491e-06 -20357613 -23435061 -20356606 -44936.32 -67710.417 -58442.731
35 25.59694 25.594381 25.596939 0 0 5.1193879e-06 -20357613 -23435061 -20356606 -44936.314 -67710.411 -58178.332
Loop time of 1.71205 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.70438 (99.5522)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00127506 (0.0744759)
Outpt time (%) = 0.00565863 (0.330518)
Other time (%) = 0.000732899 (0.0428083)
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 = 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 = 7.25589 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
35 25.59694 25.594381 25.596939 0 0 5.1193879e-06 -20357613 -23435061 -20356606 -44936.308 -67710.405 -57913.934
36 25.59694 25.594381 25.596939 5.1188761e-07 0 5.1193879e-06 -20357613 -23435061 -20356606 -44936.308 -67710.405 -57913.934
37 25.59694 25.594381 25.596939 1.0237752e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -44671.971 -67710.401 -57913.926
38 25.59694 25.594381 25.596939 1.5356628e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -44407.634 -67710.396 -57913.919
39 25.59694 25.594381 25.596939 2.0475505e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -44143.297 -67710.391 -57913.912
40 25.59694 25.594381 25.596939 2.5594381e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -43878.96 -67710.387 -57913.904
41 25.59694 25.594381 25.596939 3.0713257e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -43614.623 -67710.382 -57913.897
42 25.59694 25.594381 25.596939 3.5832133e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -43350.286 -67710.377 -57913.89
43 25.59694 25.594381 25.596939 4.0951009e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -43085.949 -67710.373 -57913.882
44 25.59694 25.594381 25.596939 4.6069885e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -42821.612 -67710.368 -57913.875
45 25.59694 25.594381 25.596939 5.1188761e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -42557.275 -67710.364 -57913.867
Loop time of 1.7109 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.70326 (99.5534)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00131345 (0.0767695)
Outpt time (%) = 0.00562835 (0.32897)
Other time (%) = 0.000699759 (0.0409)
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 = 0

313
examples/comb/log.comb.Cu2O.elastic.15Jan10.linux.4
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@ -1,313 +0,0 @@
LAMMPS (3 Sep 2010)
# 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 processor grid
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
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
Memory usage per processor = 2.89174 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.72501347 -1.4500269 25.62 25.62 25.62 16816.568
1 0.99832002 -3.8339935 -3.8341225 -0.98125918 -2.8528633 0.72501464 -1.4500293 25.62 25.62 25.62 16816.568
2 0.99477246 -3.833995 -3.8341235 -0.98125151 -2.852872 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
Loop time of 0.302293 on 4 procs for 2 steps with 1296 atoms
Pair time (%) = 0.0756903 (25.0387)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00135875 (0.44948)
Outpt time (%) = 0.0158879 (5.25578)
Other time (%) = 0.209356 (69.256)
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 = 0
unfix 1
fix 1 all box/relax aniso 0.0 vmax 0.001
minimize 1.0e-14 1.0e-20 1000 10000
Memory usage per processor = 3.99788 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
2 0.99477246 -3.8448341 -3.8449626 -0.96674173 -2.8782209 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
3 0.99477246 -3.8448548 -3.8449833 -0.96344503 -2.8815383 0.72501544 -1.4500309 25.594519 25.594381 25.59438 16766.261
4 0.99477246 -3.8448548 -3.8449833 -0.96344503 -2.8815383 0.72501544 -1.4500309 25.594519 25.594381 25.59438 16766.261
Loop time of 0.618137 on 4 procs for 2 steps with 1296 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-3.84496260627 -3.84498329042 -3.84498329042
Force two-norm initial, final = 13.8905 26.158
Force max component initial, final = 7.99491 15.1021
Final line search alpha, max atom move = 1.61661e-08 2.44141e-07
Iterations, force evaluations = 2 14
Pair time (%) = 0.581762 (94.1155)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0172943 (2.79782)
Outpt time (%) = 0.00802553 (1.29834)
Other time (%) = 0.0110546 (1.78837)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
unfix 1
fix 1 all nve
run 1
Memory usage per processor = 3.05046 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
4 0.99477246 -3.8448548 -3.8449833 -0.96344503 -2.8815383 0.72197228 -1.4439446 25.594519 25.594381 25.59438 16766.261
5 0.99149979 -3.8392768 -3.8394049 -0.98404207 -2.8553628 0.72197172 -1.4439434 25.594519 25.594381 25.59438 16766.261
Loop time of 0.155628 on 4 procs for 1 steps with 1296 atoms
Pair time (%) = 0.038851 (24.964)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00137854 (0.885788)
Outpt time (%) = 0.00802672 (5.15762)
Other time (%) = 0.107372 (68.9926)
Nlocal: 324 ave 333 max 320 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Nghost: 4943 ave 4947 max 4934 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 208350 max 200056 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
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 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 = 3.13614 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
5 25.594519 25.594381 25.59438 0 0 0 -23724410 -23883493 -23885444 -20160.95 -69579.475 -62193.626
6 25.594775 25.594381 25.59438 0 0 0 -23724410 -23883493 -23885444 -20160.95 -69579.475 -62193.626
7 25.595031 25.594381 25.59438 0 0 0 -23395283 -23862565 -23864516 -20160.062 -69578.026 -62188.255
8 25.595287 25.594381 25.59438 0 0 0 -23066156 -23841642 -23843593 -20159.175 -69576.577 -62182.884
9 25.595543 25.594381 25.59438 0 0 0 -22737029 -23820724 -23822676 -20158.289 -69575.129 -62177.513
10 25.595799 25.594381 25.59438 0 0 0 -22407903 -23799813 -23801764 -20157.402 -69573.681 -62172.142
11 25.596055 25.594381 25.59438 0 0 0 -22078776 -23778906 -23780858 -20156.517 -69572.234 -62166.772
12 25.59631 25.594381 25.59438 0 0 0 -21749650 -23758005 -23759957 -20155.632 -69570.785 -62161.402
13 25.596566 25.594381 25.59438 0 0 0 -21420524 -23737110 -23739061 -20154.747 -69569.337 -62156.032
14 25.596822 25.594381 25.59438 0 0 0 -21091398 -23716220 -23718171 -20153.862 -69567.889 -62150.663
15 25.597078 25.594381 25.59438 0 0 0 -20762272 -23695335 -23697287 -20152.978 -69566.441 -62145.294
Loop time of 0.439809 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.416488 (94.6973)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0145276 (3.30316)
Outpt time (%) = 0.0083735 (1.90389)
Other time (%) = 0.00042069 (0.0956527)
Nlocal: 324 ave 333 max 319 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 4943 ave 4948 max 4934 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 208350 max 199418 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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 = 3.6102 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
15 25.597078 25.594381 25.59438 0 0 0 -20433146 -23674456 -23676408 -20152.093 -69564.993 -62139.926
16 25.597078 25.594381 25.594636 0 0 0 -20433146 -23674456 -23676408 -20152.093 -69564.993 -62139.926
17 25.597078 25.594381 25.594892 0 0 0 -20412271 -23653520 -23347338 -20146.609 -69563.544 -62138.81
18 25.597078 25.594381 25.595148 0 0 0 -20391400 -23632589 -23018268 -20141.125 -69562.096 -62137.694
19 25.597078 25.594381 25.595404 0 0 0 -20370536 -23611663 -22689199 -20135.641 -69560.647 -62136.578
20 25.597078 25.594381 25.59566 0 0 0 -20349676 -23590743 -22360130 -20130.158 -69559.199 -62135.463
21 25.597078 25.594381 25.595916 0 0 0 -20328823 -23569829 -22031061 -20124.674 -69557.751 -62134.347
22 25.597078 25.594381 25.596172 0 0 0 -20307974 -23548920 -21701992 -20119.191 -69556.303 -62133.232
23 25.597078 25.594381 25.596428 0 0 0 -20287132 -23528016 -21372923 -20113.708 -69554.855 -62132.117
24 25.597078 25.594381 25.596683 0 0 0 -20266294 -23507118 -21043854 -20108.225 -69553.407 -62131.002
25 25.597078 25.594381 25.596939 0 0 0 -20245462 -23486225 -20714786 -20102.742 -69551.959 -62129.888
Loop time of 0.43941 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.416375 (94.7578)
Neigh time (%) = 0 (0)
Comm time (%) = 0.014272 (3.24799)
Outpt time (%) = 0.00834334 (1.89876)
Other time (%) = 0.000419438 (0.0954548)
Nlocal: 324 ave 333 max 319 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 4943 ave 4948 max 4934 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 208350 max 199418 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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 = 4.08426 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
25 25.597078 25.594381 25.596939 0 0 0 -20224636 -23465338 -20385718 -20097.259 -69550.511 -62128.772
26 25.597078 25.594381 25.596939 0 0 5.1193879e-07 -20224636 -23465338 -20385718 -20097.259 -69550.511 -62128.772
27 25.597078 25.594381 25.596939 0 0 1.0238776e-06 -20224636 -23465338 -20385718 -20097.253 -69550.506 -61864.414
28 25.597078 25.594381 25.596939 0 0 1.5358164e-06 -20224636 -23465338 -20385718 -20097.246 -69550.501 -61600.055
29 25.597078 25.594381 25.596939 0 0 2.0477552e-06 -20224636 -23465338 -20385718 -20097.24 -69550.497 -61335.697
30 25.597078 25.594381 25.596939 0 0 2.5596939e-06 -20224636 -23465338 -20385718 -20097.233 -69550.492 -61071.338
31 25.597078 25.594381 25.596939 0 0 3.0716327e-06 -20224636 -23465338 -20385718 -20097.227 -69550.487 -60806.98
32 25.597078 25.594381 25.596939 0 0 3.5835715e-06 -20224636 -23465338 -20385718 -20097.221 -69550.482 -60542.621
33 25.597078 25.594381 25.596939 0 0 4.0955103e-06 -20224636 -23465338 -20385718 -20097.214 -69550.478 -60278.263
34 25.597078 25.594381 25.596939 0 0 4.6074491e-06 -20224636 -23465338 -20385718 -20097.208 -69550.473 -60013.904
35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224636 -23465338 -20385718 -20097.202 -69550.468 -59749.545
Loop time of 0.439943 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.416448 (94.6597)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0145466 (3.30647)
Outpt time (%) = 0.00852597 (1.93797)
Other time (%) = 0.000421703 (0.0958541)
Nlocal: 324 ave 333 max 319 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 4943 ave 4948 max 4934 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 208350 max 199418 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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 = 4.55832 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224636 -23465338 -20385718 -20097.195 -69550.464 -59485.187
36 25.597078 25.594381 25.596939 5.1188762e-07 0 5.1193879e-06 -20224636 -23465338 -20385718 -20097.195 -69550.464 -59485.187
37 25.597078 25.594381 25.596939 1.0237752e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -19832.901 -69550.459 -59485.179
38 25.597078 25.594381 25.596939 1.5356628e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -19568.607 -69550.454 -59485.171
39 25.597078 25.594381 25.596939 2.0475505e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -19304.313 -69550.45 -59485.164
40 25.597078 25.594381 25.596939 2.5594381e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -19040.019 -69550.445 -59485.156
41 25.597078 25.594381 25.596939 3.0713257e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -18775.724 -69550.44 -59485.148
42 25.597078 25.594381 25.596939 3.5832133e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -18511.43 -69550.436 -59485.14
43 25.597078 25.594381 25.596939 4.0951009e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -18247.136 -69550.431 -59485.133
44 25.597078 25.594381 25.596939 4.6069885e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -17982.842 -69550.427 -59485.125
45 25.597078 25.594381 25.596939 5.1188762e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -17718.547 -69550.422 -59485.117
Loop time of 0.442952 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.418331 (94.4416)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0153323 (3.46139)
Outpt time (%) = 0.00885028 (1.99802)
Other time (%) = 0.000438392 (0.0989706)
Nlocal: 324 ave 333 max 319 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 4943 ave 4948 max 4934 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 208350 max 199418 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0

69
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LAMMPS (3 Sep 2010)
# Pure Si crystal, structure created by LAMMPS, qeq off
units metal
atom_style charge
dimension 3
boundary p p p
lattice diamond 5.43
Lattice spacing in x,y,z = 5.43 5.43 5.43
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 512 atoms
mass 1 29.0
pair_style comb
pair_coeff * * ffield.comb Si
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
dump_modify 1 append yes element Si
fix 1 all nve
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
run 10
Memory usage per processor = 2.95744 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
1 10.097843 -4.6284152 -4.6297179 -4.6297179 0 1140.8131 10246.592 21.72 21.72 21.72 0
2 10.091376 -4.6284152 -4.6297171 -4.6297171 0 1140.8972 10246.592 21.72 21.72 21.72 0
3 10.080606 -4.6284152 -4.6297157 -4.6297157 0 1141.0373 10246.592 21.72 21.72 21.72 0
4 10.065546 -4.6284152 -4.6297137 -4.6297137 0 1141.233 10246.592 21.72 21.72 21.72 0
5 10.046214 -4.6284152 -4.6297113 -4.6297113 0 1141.4842 10246.592 21.72 21.72 21.72 0
6 10.022634 -4.6284152 -4.6297082 -4.6297082 0 1141.7906 10246.592 21.72 21.72 21.72 0
7 9.9948348 -4.6284152 -4.6297046 -4.6297046 0 1142.1515 10246.592 21.72 21.72 21.72 0
8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0
9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0
10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0
Loop time of 0.451377 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.447379 (99.1143)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0006001 (0.132949)
Outpt time (%) = 0.0030148 (0.667912)
Other time (%) = 0.000383139 (0.0848822)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

69
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LAMMPS (3 Sep 2010)
# Pure Si crystal, structure created by LAMMPS, qeq off
units metal
atom_style charge
dimension 3
boundary p p p
lattice diamond 5.43
Lattice spacing in x,y,z = 5.43 5.43 5.43
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
1 by 2 by 2 processor grid
create_atoms 1 box
Created 512 atoms
mass 1 29.0
pair_style comb
pair_coeff * * ffield.comb Si
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
dump_modify 1 append yes element Si
fix 1 all nve
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
run 10
Memory usage per processor = 2.07331 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0
2 10.091367 -4.6284152 -4.6297171 -4.6297171 0 1140.8983 10246.592 21.72 21.72 21.72 0
3 10.080586 -4.6284152 -4.6297157 -4.6297157 0 1141.0397 10246.592 21.72 21.72 21.72 0
4 10.065511 -4.6284152 -4.6297137 -4.6297137 0 1141.2373 10246.592 21.72 21.72 21.72 0
5 10.046161 -4.6284152 -4.6297112 -4.6297112 0 1141.4909 10246.592 21.72 21.72 21.72 0
6 10.02256 -4.6284152 -4.6297082 -4.6297082 0 1141.8001 10246.592 21.72 21.72 21.72 0
7 9.9947353 -4.6284152 -4.6297046 -4.6297046 0 1142.1645 10246.592 21.72 21.72 21.72 0
8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0
9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0
10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0
Loop time of 0.120116 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.111183 (92.5632)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00456309 (3.79891)
Outpt time (%) = 0.00335783 (2.79549)
Other time (%) = 0.00101179 (0.842345)
Nlocal: 128 ave 128 max 128 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3073 ave 3073 max 3073 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: 53248 ave 53248 max 53248 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

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LAMMPS (3 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 1 by 1 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 = 3.48277 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
0 1 -4.6295947 -4.6297237 -4.6297237 0
1 1 -4.6295963 -4.6297253 -4.6297253 0
2 1 -4.6295965 -4.6297255 -4.6297255 0
3 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.767534 on 1 procs for 3 steps with 512 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-4.62972371535 -4.62972550036 -4.62972550036
Force two-norm initial, final = 5.86582 0.235602
Force max component initial, final = 3.38663 0.136025
Final line search alpha, max atom move = 0.000114869 1.5625e-05
Iterations, force evaluations = 3 16
Pair time (%) = 0.763441 (99.4668)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000983953 (0.128197)
Outpt time (%) = 3.40939e-05 (0.004442)
Other time (%) = 0.00307465 (0.400588)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 2.56725 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 0.0447631 on 1 procs for 1 steps with 512 atoms
Pair time (%) = 0.0446441 (99.7342)
Neigh time (%) = 0 (0)
Comm time (%) = 5.76973e-05 (0.128895)
Outpt time (%) = 4.41074e-05 (0.0985353)
Other time (%) = 1.71661e-05 (0.0383489)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 3.02501 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 1.9450404e-06 2.4752556e-06 -1.6071587e-06
5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 1.8110987e-06 2.6015226e-06 -1.1358357e-06
6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 -4.4966424e-06 1.848553e-07 -2.2958737e-06
7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.85 372612.85 2.4287963e-06 2.6615821e-06 -1.9832618e-06
8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 2.4447348e-06 2.4469323e-06 -8.4990897e-07
9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 4.0363922e-06 -5.9982754e-06 -2.3201799e-06
10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 2.8253812e-06 2.5964234e-06 -8.931554e-07
11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 2.3933505e-06 2.283704e-06 -3.9266049e-07
12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 2.2037259e-06 2.6987214e-06 3.737462e-07
13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 2.6802555e-06 2.9969439e-06 1.7521287e-07
14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 4.4634386e-06 -4.2738918e-06 3.2367003e-07
Loop time of 0.482055 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.478359 (99.2333)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000627995 (0.130274)
Outpt time (%) = 0.00278902 (0.578569)
Other time (%) = 0.00027895 (0.0578668)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 3.48277 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 1.3848713e-06 1.8198295e-06 -3.1488289e-06
15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 1.4477769e-06 2.1276907e-06 -2.7563351e-06
16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 2.1162843e-06 -3.0681281e-06 -1.8698946e-06
17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 1.5226892e-06 3.1081802e-06 -2.6821714e-06
18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 -7.5700513e-07 1.7188656e-06 4.1051196e-06
19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -1.4391091e-06 2.0797417e-06 3.9123487e-06
20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -1.5213551e-06 1.9181068e-06 -2.1773741e-06
21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 -1.4238005e-06 1.7984361e-06 -2.0333083e-06
22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 4.4088785e-06 2.5805071e-06 -2.1480169e-06
23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 -9.3407459e-07 2.1740278e-06 -1.3082692e-06
24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 -1.7972725e-06 2.108669e-06 -1.6910019e-06
Loop time of 0.482053 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.478359 (99.2338)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000627756 (0.130226)
Outpt time (%) = 0.00281119 (0.583171)
Other time (%) = 0.000254631 (0.0528222)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 3.94054 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 -1.7548117e-06 3.6087566e-06 -3.6198628e-06
25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 -1.7167978e-06 3.4304272e-06 -2.9804569e-06
26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 -1.8729445e-06 4.5840765e-06 243.65136
27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 -1.2316967e-06 2.6286266e-06 487.30276
28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 -1.3251453e-06 2.7225014e-06 730.95419
29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 -8.5464495e-07 -6.3592996e-07 974.60551
30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 -1.7272259e-06 2.0497545e-06 1218.2569
31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 -4.6626464e-07 2.1955509e-06 1461.9083
32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 -1.1296433e-06 2.2397275e-06 1705.5598
33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 -1.388603e-06 1.2425658e-06 1949.2111
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -1.1793341e-06 1.7092936e-06 2192.8625
Loop time of 0.481734 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.478086 (99.2427)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000612497 (0.127144)
Outpt time (%) = 0.00276494 (0.573956)
Other time (%) = 0.000270844 (0.0562226)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 4.3983 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -1.7294679e-06 4.8293026e-06 2436.5139
35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -1.4630595e-06 4.5052213e-06 2436.5139
36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63758 -0.00012576585 2436.5139
37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27522 -0.00025542614 2436.5139
38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91286 -0.00038565598 2436.5139
39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.00051669611 2436.5138
40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00064706412 2436.5139
41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.0007779958 2436.5139
42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00090716273 2436.5138
43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.001038008 2436.5138
44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011663311 2436.5138
Loop time of 0.482715 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.479008 (99.2321)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000625372 (0.129553)
Outpt time (%) = 0.00280094 (0.580248)
Other time (%) = 0.00028038 (0.058084)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

270
examples/comb/log.comb.Si.elastic.15Jan10.linux.4
View File

@ -1,270 +0,0 @@
LAMMPS (3 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 -4.6295963 -4.6297253 -4.6297253 0
2 1 -4.6295965 -4.6297255 -4.6297255 0
3 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.249222 on 4 procs for 3 steps with 512 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-4.62972371535 -4.62972550036 -4.62972550036
Force two-norm initial, final = 5.86582 0.235602
Force max component initial, final = 3.38663 0.136025
Final line search alpha, max atom move = 0.000114869 1.5625e-05
Iterations, force evaluations = 3 16
Pair time (%) = 0.192037 (77.0549)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0550074 (22.0717)
Outpt time (%) = 5.42402e-05 (0.0217639)
Other time (%) = 0.00212258 (0.851684)
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
3 1 -4.6295965 -4.6297255 -4.6297255 0
4 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.0146124 on 4 procs for 1 steps with 512 atoms
Pair time (%) = 0.0112813 (77.2035)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00328124 (22.4551)
Outpt time (%) = 3.1352e-05 (0.214557)
Other time (%) = 1.8537e-05 (0.126858)
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]
4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 -5.331517e-06 3.0239293e-06 -4.7684649e-06
5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 -4.2797025e-06 2.0730342e-06 -3.2414474e-06
6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 6.7462199e-07 1.6210516e-06 -2.8184106e-06
7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.85 372612.85 -3.9337607e-06 2.4599063e-06 -4.2531358e-06
8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 -3.6805931e-06 3.0030584e-06 -2.6648247e-06
9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 1.0867248e-05 -8.1694237e-06 -1.7161938e-06
10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 -3.2850644e-06 1.3204575e-06 -1.5057612e-06
11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 -3.6006336e-06 2.4158409e-06 -2.7959314e-06
12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 -3.3313125e-06 1.4697892e-06 -2.7046099e-06
13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 -4.1963855e-06 1.8017491e-06 -2.3957259e-06
14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 8.2405636e-06 -9.2080568e-06 -2.6979061e-06
Loop time of 0.160496 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.120823 (75.281)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0351036 (21.872)
Outpt time (%) = 0.00438625 (2.73294)
Other time (%) = 0.000182986 (0.114013)
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]
14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 -4.8604756e-06 3.7251477e-06 -2.9550019e-06
15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 -3.8939866e-06 2.9223391e-06 -2.2819697e-06
16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 -3.6671782e-06 -3.9050298e-06 -2.216407e-06
17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 -3.9258267e-06 2.221206e-06 -2.1819285e-06
18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 -3.1570557e-06 8.2160424e-07 4.7018758e-06
19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -3.572314e-06 1.2809206e-06 4.3456208e-06
20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -2.6839761e-06 1.8703615e-06 -2.1448559e-06
21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 -2.7199703e-06 1.6784208e-06 -2.426873e-06
22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 -2.5654468e-06 2.0648963e-06 -1.6998995e-06
23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 -3.3044419e-06 2.6103683e-06 -2.5246759e-06
24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 -3.5025824e-06 1.2024729e-06 -1.5524318e-06
Loop time of 0.166485 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.121667 (73.08)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0382529 (22.9768)
Outpt time (%) = 0.00625771 (3.75873)
Other time (%) = 0.000307024 (0.184415)
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]
24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 -2.4048644e-06 3.3513607e-06 -2.8722185e-06
25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 -2.481322e-06 3.6480379e-06 -3.1092437e-06
26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 -3.0751506e-06 5.8376744e-06 243.65136
27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 -2.7247323e-06 2.3340173e-06 487.30277
28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 -2.8719517e-06 4.5249397e-06 730.95419
29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 -2.6310243e-06 -6.3464035e-07 974.60551
30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 -2.5635976e-06 3.5771871e-06 1218.2569
31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 -3.2260573e-06 2.5233788e-06 1461.9083
32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 -3.0611909e-06 3.1329051e-06 1705.5598
33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 -2.6095826e-06 1.3805022e-06 1949.2111
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -2.8236839e-06 1.8352159e-06 2192.8625
Loop time of 0.161852 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.120854 (74.669)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0361455 (22.3324)
Outpt time (%) = 0.00460303 (2.84397)
Other time (%) = 0.00025022 (0.154598)
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]
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -2.4937771e-06 4.8352356e-06 2436.5139
35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 -2.6268441e-06 5.4186954e-06 2436.5139
36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63758 -0.00012459169 2436.5139
37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27522 -0.00025416174 2436.5139
38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91286 -0.00038484627 2436.5139
39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.00051633193 2436.5138
40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00064696028 2436.5138
41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00077648633 2436.5139
42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00090632398 2436.5138
43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.0010366567 2436.5138
44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011656542 2436.5138
Loop time of 0.150147 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.12121 (80.7276)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0240543 (16.0205)
Outpt time (%) = 0.00463736 (3.08855)
Other time (%) = 0.000245333 (0.163395)
Nlocal: 128 ave 152 max 112 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 3073 ave 3089 max 3049 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 53248 ave 63232 max 46592 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

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examples/crack/log.crack.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# 2d LJ crack simulation
dimension 2
boundary s s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.93
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
region box block 0 100 0 40 -0.25 0.25
create_box 5 box
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 8141 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
mass 5 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
302 atoms in group lower
region 2 block INF INF 38.75 INF INF INF
group upper region 2
302 atoms in group upper
group boundary union lower upper
604 atoms in group boundary
group mobile subtract all boundary
7537 atoms in group mobile
region leftupper block INF 20 20 INF INF INF
region leftlower block INF 20 INF 20 INF INF
group leftupper region leftupper
841 atoms in group leftupper
group leftlower region leftlower
841 atoms in group leftlower
set group leftupper type 2
841 settings made for type
set group leftlower type 3
841 settings made for type
set group lower type 4
302 settings made for type
set group upper type 5
302 settings made for type
# initial velocities
compute new mobile temp
velocity mobile create 0.01 887723 temp new
velocity upper set 0.0 0.3 0.0
velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce NULL 0.0 0.0
# run
timestep 0.003
thermo 200
thermo_modify temp new
neigh_modify exclude type 2 3
dump 1 all atom 500 dump.crack
run 5000
Memory usage per processor = 1.98601 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.065651733 -3.2595015 0 -3.1987287 -0.03625351 8602.1883
200 0.060086376 -3.2531936 0 -3.1975725 -0.23134158 8635.4
400 0.060533553 -3.2509973 0 -3.1949623 -0.43071023 8675.8283
600 0.06082965 -3.2466949 0 -3.1903858 -0.6030901 8713.3314
800 0.061677224 -3.2413215 0 -3.1842278 -0.74856841 8752.7927
1000 0.062383731 -3.2349273 0 -3.1771796 -0.87459354 8789.671
1200 0.063709246 -3.2276094 0 -3.1686347 -0.98058454 8825.4386
1400 0.065404552 -3.2196608 0 -3.1591168 -1.0699554 8863.034
1600 0.067579602 -3.2110378 0 -3.1484804 -1.1460845 8897.2152
1800 0.069324241 -3.2018536 0 -3.1376812 -1.2025669 8929.5485
2000 0.071014927 -3.1921108 0 -3.1263733 -1.2434925 8960.5106
2200 0.072992881 -3.1818701 0 -3.1143017 -1.2706212 9000.9309
2400 0.075000723 -3.1712313 0 -3.1018043 -1.2835822 9031.5102
2600 0.076843477 -3.1601004 0 -3.0889675 -1.2797332 9068.6361
2800 0.078671706 -3.1487747 0 -3.0759495 -1.2664476 9100.45
3000 0.080713586 -3.1373277 0 -3.0626123 -1.2445454 9131.0432
3200 0.08309469 -3.1260242 0 -3.0491047 -1.2150129 9165.4844
3400 0.085424766 -3.1146623 0 -3.0355859 -1.1843858 9203.3855
3600 0.087396485 -3.1029493 0 -3.0220477 -1.1438492 9230.2539
3800 0.089007987 -3.090822 0 -3.0084286 -1.1004992 9255.5005
4000 0.089813071 -3.0794078 0 -2.9962692 -1.0632524 9278.281
4200 0.08584753 -3.0668559 0 -2.9873882 -1.0383674 9305.2666
4400 0.086197517 -3.0559678 0 -2.9761761 -1.0292345 9325.4174
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928
Loop time of 12.8443 on 1 procs for 5000 steps with 8141 atoms
Pair time (%) = 10.9333 (85.1221)
Neigh time (%) = 0.391694 (3.04956)
Comm time (%) = 0.00989413 (0.0770315)
Outpt time (%) = 0.20368 (1.58577)
Other time (%) = 1.30569 (10.1656)
Nlocal: 8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 71389 ave 71389 max 71389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 71389
Ave neighs/atom = 8.76907
Neighbor list builds = 100
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d LJ crack simulation
dimension 2
boundary s s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.93
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
region box block 0 100 0 40 -0.25 0.25
create_box 5 box
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 8141 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
mass 5 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
302 atoms in group lower
region 2 block INF INF 38.75 INF INF INF
group upper region 2
302 atoms in group upper
group boundary union lower upper
604 atoms in group boundary
group mobile subtract all boundary
7537 atoms in group mobile
region leftupper block INF 20 20 INF INF INF
region leftlower block INF 20 INF 20 INF INF
group leftupper region leftupper
841 atoms in group leftupper
group leftlower region leftlower
841 atoms in group leftlower
set group leftupper type 2
841 settings made for type
set group leftlower type 3
841 settings made for type
set group lower type 4
302 settings made for type
set group upper type 5
302 settings made for type
# initial velocities
compute new mobile temp
velocity mobile create 0.01 887723 temp new
velocity upper set 0.0 0.3 0.0
velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce NULL 0.0 0.0
# run
timestep 0.003
thermo 200
thermo_modify temp new
neigh_modify exclude type 2 3
dump 1 all atom 500 dump.crack
run 5000
Memory usage per processor = 1.7559 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.065993465 -3.2595015 0 -3.1984123 -0.035954133 8602.1883
200 0.060035253 -3.2531886 0 -3.1976149 -0.22766671 8635.1231
400 0.06054278 -3.2510706 0 -3.1950271 -0.42828601 8674.411
600 0.060576995 -3.246816 0 -3.1907408 -0.60041241 8714.1874
800 0.060802753 -3.2413477 0 -3.1850635 -0.7452853 8753.0178
1000 0.061812114 -3.2349942 0 -3.1777756 -0.87164178 8793.5161
1200 0.06317147 -3.2277552 0 -3.1692783 -0.98048929 8819.7022
1400 0.065125405 -3.2198031 0 -3.1595175 -1.0694348 8855.382
1600 0.06725411 -3.2111272 0 -3.148871 -1.1445446 8889.2003
1800 0.069389572 -3.2019689 0 -3.137736 -1.1995438 8930.2905
2000 0.071276448 -3.1921621 0 -3.1261826 -1.2400335 8965.5706
2200 0.073243486 -3.1818809 0 -3.1140805 -1.2653286 8994.1745
2400 0.075063494 -3.1711703 0 -3.1016851 -1.2777211 9035.0036
2600 0.076789207 -3.1600658 0 -3.0889832 -1.275987 9070.0031
2800 0.07875979 -3.1487143 0 -3.0758075 -1.2642789 9102.7214
3000 0.080591853 -3.1372361 0 -3.0626334 -1.2393582 9139.2757
3200 0.08227693 -3.125423 0 -3.0492605 -1.2059907 9165.9163
3400 0.084289444 -3.1136554 0 -3.03563 -1.1676892 9201.2975
3600 0.086720297 -3.1021183 0 -3.0218427 -1.1268117 9229.7367
3800 0.089264018 -3.0909262 0 -3.0082959 -1.0903935 9261.8789
4000 0.091377688 -3.0795096 0 -2.9949227 -1.0584261 9294.1379
4200 0.092665135 -3.0678736 0 -2.9820949 -1.0394077 9328.0647
4400 0.09055434 -3.0560482 0 -2.9722234 -1.0327663 9358.6524
4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338
4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573
Loop time of 5.25592 on 4 procs for 5000 steps with 8141 atoms
Pair time (%) = 2.9011 (55.1967)
Neigh time (%) = 0.104471 (1.98768)
Comm time (%) = 1.4119 (26.8631)
Outpt time (%) = 0.114004 (2.16906)
Other time (%) = 0.72445 (13.7835)
Nlocal: 2035.25 ave 2064 max 2015 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 198 ave 248 max 150 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 17850 ave 18250 max 17601 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 71400
Ave neighs/atom = 8.77042
Neighbor list builds = 106
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# Point dipoles in a 2d box
units lj
atom_style dipole
dimension 2
lattice sq2 0.7
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
region box block 0 10 0 10 -0.5 0.5
create_box 1 box
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 200 atoms
mass 1 1.0
shape 1 1 1 1
dipole 1 0.75
set group all dipole/random 98934
200 settings made for dipole/random
velocity all create 0.0 87287 mom no
pair_style dipole/cut 2.5
pair_coeff * * 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0
fix 1 all nve/sphere update dipole
fix 2 all enforce2d
timestep 0.005
compute erot all erotate/sphere
thermo_style custom step temp epair c_erot etotal press
thermo 500
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
run 10000
Memory usage per processor = 2.56176 Mbytes
Step Temp E_pair erot TotEng Press
0 0 -2.1909822 0 -2.1909822 -2.5750971
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
1500 0.42110221 -2.8019061 0.19532181 -2.3829095 0.18067142
2000 0.39019935 -2.791487 0.22407032 -2.4032386 -0.40913692
2500 0.40240606 -2.8139309 0.24275491 -2.4135369 -0.33839305
3000 0.41889117 -2.8310674 0.24638389 -2.4142707 -0.071480473
3500 0.41664896 -2.7505011 0.17937876 -2.3359354 -0.34413079
4000 0.4399873 -2.8093287 0.22438034 -2.3715414 -0.16626012
4500 0.43361189 -2.8162656 0.24187231 -2.3848217 0.13489299
5000 0.39259055 -2.7471068 0.21065822 -2.3564792 -0.15485345
5500 0.42121291 -2.7676815 0.21145234 -2.3485747 -0.085961294
6000 0.46934915 -2.8576035 0.26500223 -2.3906011 -0.21441119
6500 0.41344307 -2.7863091 0.2478621 -2.3749333 -0.12807499
7000 0.45597995 -2.7959254 0.22846639 -2.3422254 -0.47086714
7500 0.39910433 -2.7779885 0.25742031 -2.3808797 -0.19465195
8000 0.46690622 -2.7777549 0.19323901 -2.3131832 -0.063292514
8500 0.45022765 -2.814943 0.25463601 -2.3669665 0.15612777
9000 0.47294866 -2.7986322 0.2117454 -2.3280483 0.21776933
9500 0.50062288 -2.8318393 0.22438459 -2.3337195 -0.20077418
10000 0.48531399 -2.8185842 0.23564567 -2.3356968 -0.1417187
Loop time of 1.93671 on 1 procs for 10000 steps with 200 atoms
Pair time (%) = 1.45171 (74.9575)
Neigh time (%) = 0.0479407 (2.47537)
Comm time (%) = 0.0781701 (4.03623)
Outpt time (%) = 0.151565 (7.82588)
Other time (%) = 0.207325 (10.705)
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 150 ave 150 max 150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1673 ave 1673 max 1673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1673
Ave neighs/atom = 8.365
Neighbor list builds = 683
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# Point dipoles in a 2d box
units lj
atom_style dipole
dimension 2
lattice sq2 0.7
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
region box block 0 10 0 10 -0.5 0.5
create_box 1 box
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 200 atoms
mass 1 1.0
shape 1 1 1 1
dipole 1 0.75
set group all dipole/random 98934
200 settings made for dipole/random
velocity all create 0.0 87287 mom no
pair_style dipole/cut 2.5
pair_coeff * * 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0
fix 1 all nve/sphere update dipole
fix 2 all enforce2d
timestep 0.005
compute erot all erotate/sphere
thermo_style custom step temp epair c_erot etotal press
thermo 500
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
run 10000
Memory usage per processor = 2.55191 Mbytes
Step Temp E_pair erot TotEng Press
0 0 -2.1909822 0 -2.1909822 -2.5750971
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067142
2000 0.39019888 -2.7914865 0.22407033 -2.4032386 -0.40913106
2500 0.4023511 -2.81393 0.24280405 -2.4135906 -0.33881491
3000 0.38615692 -2.818646 0.26460202 -2.4344198 -0.0079725577
3500 0.42122454 -2.8127945 0.23501007 -2.3936761 -0.12887917
4000 0.44161593 -2.8007801 0.20799836 -2.3613722 -0.079523244
4500 0.4231261 -2.7826844 0.22673018 -2.361674 -0.55083706
5000 0.4440514 -2.799822 0.22995936 -2.3579908 -0.28425958
5500 0.45033043 -2.7886448 0.21727591 -2.340566 0.0059789839
6000 0.45676909 -2.8007108 0.23936573 -2.3462256 0.12294031
6500 0.52050628 -2.8509712 0.2362808 -2.3330675 -0.22427307
7000 0.41855625 -2.8254088 0.31121935 -2.4089453 -0.48809423
7500 0.36025589 -2.7101495 0.25308278 -2.3516949 -0.29426489
8000 0.44494177 -2.7665688 0.23326231 -2.3238517 -0.57748114
8500 0.4336595 -2.7378567 0.2235799 -2.3063655 0.030370416
9000 0.41942743 -2.6901214 0.19875084 -2.2727911 0.18043421
9500 0.42853326 -2.7396334 0.23748738 -2.3132428 -0.01076467
10000 0.46672835 -2.7582561 0.22673928 -2.2938614 -0.16751321
Loop time of 4.08551 on 4 procs for 10000 steps with 200 atoms
Pair time (%) = 0.44611 (10.9193)
Neigh time (%) = 0.0165527 (0.405157)
Comm time (%) = 2.83306 (69.3441)
Outpt time (%) = 0.0488372 (1.19538)
Other time (%) = 0.740948 (18.136)
Nlocal: 50 ave 56 max 41 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost: 87.5 ave 91 max 85 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs: 411.25 ave 502 max 304 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Total # of neighbors = 1645
Ave neighs/atom = 8.225
Neighbor list builds = 686
Dangerous builds = 0

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LAMMPS (4 Sep 2010)
# NaCl test problem for embedded atom method (EIM) potential
units metal
atom_style atomic
boundary p p p
lattice diamond 5.0
Lattice spacing in x,y,z = 5 5 5
read_data data.eim
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
1 by 1 by 1 processor grid
2000 atoms
2000 velocities
pair_style eim
pair_coeff * * Na Cl ffield.eim Na Cl
neighbor 0.3 bin
neigh_modify delay 0
timestep 0.001
thermo_style custom step pe pxx pyy pzz temp
thermo 50
velocity all create 1400.0 43454 dist gaussian mom yes
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
run 100
Memory usage per processor = 1.8784 Mbytes
Step PotEng Pxx Pyy Pzz Temp
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
50 -5774.4337 865.73356 874.29837 679.99459 888.89401
100 -5752.6028 652.10345 601.94922 670.57848 780.52664
Loop time of 1.88106 on 1 procs for 100 steps with 2000 atoms
Pair time (%) = 1.735 (92.2349)
Neigh time (%) = 0.114158 (6.06882)
Comm time (%) = 0.00759554 (0.40379)
Outpt time (%) = 0.000128269 (0.00681897)
Other time (%) = 0.0241838 (1.28564)
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4143 ave 4143 max 4143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 99953 ave 99953 max 99953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 99953
Ave neighs/atom = 49.9765
Neighbor list builds = 19
Dangerous builds = 0

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LAMMPS (4 Sep 2010)
# NaCl test problem for embedded atom method (EIM) potential
units metal
atom_style atomic
boundary p p p
lattice diamond 5.0
Lattice spacing in x,y,z = 5 5 5
read_data data.eim
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
1 by 2 by 2 processor grid
2000 atoms
2000 velocities
pair_style eim
pair_coeff * * Na Cl ffield.eim Na Cl
neighbor 0.3 bin
neigh_modify delay 0
timestep 0.001
thermo_style custom step pe pxx pyy pzz temp
thermo 50
velocity all create 1400.0 43454 dist gaussian mom yes
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
run 100
Memory usage per processor = 1.61576 Mbytes
Step PotEng Pxx Pyy Pzz Temp
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
50 -5774.4337 865.73356 874.29837 679.99459 888.89401
100 -5752.6028 652.10345 601.94922 670.57848 780.52664
Loop time of 0.504164 on 4 procs for 100 steps with 2000 atoms
Pair time (%) = 0.446958 (88.6533)
Neigh time (%) = 0.0271043 (5.37608)
Comm time (%) = 0.0210254 (4.17035)
Outpt time (%) = 0.000193715 (0.038423)
Other time (%) = 0.00888246 (1.76182)
Nlocal: 500 ave 501 max 499 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 2149.25 ave 2152 max 2147 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 24988.2 ave 25097 max 24892 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 99953
Ave neighs/atom = 49.9765
Neighbor list builds = 19
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# GayBerne ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
group spheroid type 1
355 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
#pair_style resquared 4.0
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.5914 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7442957 0 1.8380516 0.035762064 20558.675
200 2.2770743 0 2.399467 0.046545738 20620.294
300 1.8572884 0 1.9571177 0.042405959 18460.78
400 2.1710835 -0.00050891124 2.2872701 0.06679187 13689.462
500 1.9873905 -0.043659593 2.0341938 0.099193852 8475.4542
600 2.0886735 -0.24318018 1.8272333 0.2239289 4674.8623
700 2.2603303 -0.73326624 1.481118 0.57180409 2507.1015
800 1.8732232 -1.6161321 0.22091752 1.3050105 1420.4282
900 2.1404535 -3.0146811 -0.84038856 3.3565533 922.07286
1000 1.5928029 -4.5754252 -2.9697801 2.5495232 743.19039
1100 1.8380048 -4.8820036 -3.0604389 2.2950612 708.01399
1200 2.0550725 -4.5701129 -2.4719895 1.4665076 753.52887
1300 2.0004882 -4.075851 -2.0317412 0.35616813 842.13637
1400 2.1055439 -3.7337832 -1.6632225 0.58520115 925.55921
1500 1.9237101 -3.5796185 -1.638185 0.25036967 1006.9876
1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
Loop time of 1.24378 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.937422 (75.3688)
Neigh time (%) = 0.0133233 (1.0712)
Comm time (%) = 0.0221403 (1.78008)
Outpt time (%) = 0.0358324 (2.88093)
Other time (%) = 0.235062 (18.899)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 235 ave 235 max 235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2893 ave 2893 max 2893 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2893
Ave neighs/atom = 7.2325
Neighbor list builds = 113
Dangerous builds = 67
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.5919 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
2100 1.9786552 -3.1838438 -1.1881672 0.49856381 1176.9149
2200 1.9734868 -3.180021 -1.1802031 0.79402849 1176.9149
2300 1.9986019 -3.2105474 -1.2230998 0.74682884 1176.9149
2400 2.0588205 -3.2718877 -1.1680025 0.65794827 1176.9149
2500 2.0355465 -3.2470842 -1.2102204 0.72578419 1176.9149
2600 2.0540807 -3.2674127 -1.1840975 0.60223246 1176.9149
2700 2.0456156 -3.2583554 -1.1779378 0.59980964 1176.9149
2800 2.042507 -3.2552516 -1.1892994 0.70080558 1176.9149
2900 1.9846448 -3.194309 -1.2115481 0.66454072 1176.9149
3000 1.9581275 -3.1653416 -1.1986866 0.50978953 1176.9149
3100 1.9857511 -3.1963842 -1.2561279 0.37822548 1176.9149
3200 2.0078476 -3.2179802 -1.2236725 0.48253156 1176.9149
3300 1.9795469 -3.1906488 -1.2047169 0.59646213 1176.9149
3400 2.0438507 -3.2594545 -1.2261653 0.28802035 1176.9149
3500 1.9983349 -3.2112043 -1.1856717 0.64025893 1176.9149
3600 2.0657958 -3.2835288 -1.1708165 0.59150336 1176.9149
3700 1.9785358 -3.1906399 -1.198249 0.89417762 1176.9149
3800 1.9906752 -3.2014137 -1.1999425 0.51940807 1176.9149
3900 2.1230772 -3.3444696 -1.2071896 0.47210296 1176.9149
4000 2.1643492 -3.3899922 -1.2078937 0.5491702 1176.9149
Loop time of 1.40646 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.1426 (81.2394)
Neigh time (%) = 0.00829124 (0.589512)
Comm time (%) = 0.0248113 (1.76409)
Outpt time (%) = 0.0357735 (2.54352)
Other time (%) = 0.194983 (13.8634)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 228 ave 228 max 228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2984 ave 2984 max 2984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2984
Ave neighs/atom = 7.46
Neighbor list builds = 48
Dangerous builds = 0

156
examples/ellipse/log.ellipse.gayberne.15Jan10.linux.4
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@ -1,156 +0,0 @@
LAMMPS (15 Jan 2010)
# GayBerne ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
group spheroid type 1
355 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
#pair_style resquared 4.0
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.55985 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7442957 0 1.8380516 0.035762064 20558.675
200 2.2770743 0 2.399467 0.046545738 20620.294
300 1.8572884 0 1.9571177 0.042405959 18460.78
400 2.1710835 -0.00050891124 2.2872701 0.06679187 13689.462
500 1.9873905 -0.043659593 2.0341938 0.099193852 8475.4542
600 2.0886735 -0.24318018 1.8272333 0.2239289 4674.8623
700 2.2603303 -0.73326624 1.481118 0.57180409 2507.1015
800 1.8732232 -1.6161321 0.22091752 1.3050105 1420.4282
900 2.1404535 -3.0146811 -0.84038856 3.3565533 922.07286
1000 1.5928029 -4.5754252 -2.9697801 2.5495232 743.19039
1100 1.8380048 -4.8820036 -3.0604389 2.2950612 708.01399
1200 2.0550725 -4.5701129 -2.4719895 1.4665076 753.52887
1300 2.0004882 -4.075851 -2.0317412 0.35616813 842.13637
1400 2.1055439 -3.7337832 -1.6632225 0.58520115 925.55921
1500 1.9237101 -3.5796185 -1.638185 0.25036967 1006.9876
1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
1900 1.8691514 -3.1095986 -1.2252585 0.8080875 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
Loop time of 1.37749 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.2726 (19.7896)
Neigh time (%) = 0.00431758 (0.313437)
Comm time (%) = 0.643967 (46.7491)
Outpt time (%) = 0.0542578 (3.93887)
Other time (%) = 0.402352 (29.209)
Nlocal: 100 ave 114 max 80 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 141.75 ave 153 max 131 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 723.25 ave 903 max 497 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 2893
Ave neighs/atom = 7.2325
Neighbor list builds = 113
Dangerous builds = 67
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.56129 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
2100 1.9786552 -3.1838438 -1.1881672 0.49856375 1176.9149
2200 1.9734866 -3.1800209 -1.1802031 0.79402908 1176.9149
2300 1.9986018 -3.2105474 -1.2230997 0.74682868 1176.9149
2400 2.0588205 -3.2718878 -1.1680025 0.65794825 1176.9149
2500 2.0355474 -3.2470852 -1.2102204 0.72577927 1176.9149
2600 2.054077 -3.2674087 -1.1840969 0.60224496 1176.9149
2700 2.0456164 -3.2583561 -1.1779364 0.59980311 1176.9149
2800 2.0425065 -3.2552521 -1.1893038 0.7008251 1176.9149
2900 1.9846668 -3.1943343 -1.211564 0.66439531 1176.9149
3000 1.9582134 -3.1654316 -1.1986856 0.50978652 1176.9149
3100 1.9857076 -3.1962192 -1.2559795 0.37864633 1176.9149
3200 2.0077828 -3.2180462 -1.2237553 0.48187014 1176.9149
3300 1.9808256 -3.1918947 -1.2043652 0.59486158 1176.9149
3400 2.0455326 -3.2612601 -1.2257918 0.28098354 1176.9149
3500 2.0052389 -3.2187557 -1.1867661 0.60799038 1176.9149
3600 2.0691829 -3.2869297 -1.1679508 0.61466287 1176.9149
3700 1.9950443 -3.2091792 -1.1954934 0.68545143 1176.9149
3800 2.0426109 -3.2560435 -1.1896804 0.44732132 1176.9149
3900 2.0970076 -3.3168088 -1.2292766 0.47405199 1176.9149
4000 2.0890394 -3.3081027 -1.2228885 0.77779053 1176.9149
Loop time of 1.28519 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.335828 (26.1307)
Neigh time (%) = 0.0026024 (0.202492)
Comm time (%) = 0.709967 (55.2423)
Outpt time (%) = 0.0546753 (4.25427)
Other time (%) = 0.182113 (14.1702)
Nlocal: 100 ave 121 max 70 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 145 ave 153 max 130 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 748.5 ave 976 max 415 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 2994
Ave neighs/atom = 7.485
Neighbor list builds = 48
Dangerous builds = 0

156
examples/ellipse/log.ellipse.resquared.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# RESquared ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
group spheroid type 1
355 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
pair_style resquared 4.0
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z quatw quati quatj quatk
dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.5914 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7442957 0 1.8380516 0.035762064 20558.675
200 2.2770743 0 2.399467 0.046545738 20620.294
300 1.8572884 0 1.9571177 0.042405959 18460.78
400 2.1709476 -2.7650868e-05 2.2876084 0.066840176 13689.499
500 1.9974207 0.016918546 2.0563673 0.11517079 8482.9842
600 2.0623605 0.078682156 2.0822655 0.2882877 4776.2504
700 2.110577 0.19687352 2.3261907 0.85200625 2756.4677
800 1.7458278 0.29268299 1.9788694 1.629108 1832.8121
900 1.7925286 0.2406461 2.0272778 1.7295734 1516.7707
1000 1.8280565 0.16642416 1.9844287 1.431503 1517.365
1100 2.1579097 0.10561885 2.2607523 0.98798133 1744.9685
1200 1.7966192 0.057740166 1.8308675 0.54361557 2182.8329
1300 2.2982919 0.036420252 2.3349773 0.45727558 2731.1191
1400 1.766633 0.038034214 1.7891558 0.32935291 3230.8068
1500 2.3052769 0.08089522 2.3763972 0.45778471 3432.038
1600 1.8587716 0.067481187 1.9188742 0.39446029 3276.3409
1700 2.1802595 0.13974472 2.3397684 0.70931895 2829.789
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
Loop time of 2.31973 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 2.00801 (86.5624)
Neigh time (%) = 0.0140963 (0.607669)
Comm time (%) = 0.0165806 (0.714764)
Outpt time (%) = 0.0357938 (1.54302)
Other time (%) = 0.245245 (10.5721)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 207 ave 207 max 207 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1894 ave 1894 max 1894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1894
Ave neighs/atom = 4.735
Neighbor list builds = 152
Dangerous builds = 77
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.5919 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
2100 1.9499859 0.15215993 2.1113673 1.1823056 1658.4096
2200 1.947135 0.15513968 2.1194838 1.2327003 1658.4096
2300 1.9248051 0.17868446 2.099053 1.3075669 1658.4096
2400 1.9130129 0.1909732 2.1178764 1.360918 1658.4096
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
2800 1.9229156 0.18068074 2.0604436 1.3326935 1658.4096
2900 1.9390667 0.16374523 2.0849791 1.2648629 1658.4096
3000 1.8823323 0.22349204 2.0853271 1.5182106 1658.4096
3100 1.904216 0.20028068 2.0777595 1.3868716 1658.4096
3200 1.9189112 0.18492982 2.0694131 1.3303671 1658.4096
3300 1.8823023 0.22351465 2.0549802 1.569699 1658.4096
3400 1.9062111 0.19834548 2.0909028 1.452764 1658.4096
3500 1.9502999 0.15174971 2.0880306 1.2382643 1658.4096
3600 1.9785898 0.12200286 2.1051594 1.0976011 1658.4096
3700 1.8929662 0.21215612 2.0740516 1.4270687 1658.4096
3800 1.9312581 0.17171893 2.0694635 1.3048501 1658.4096
3900 1.9552568 0.14655904 2.09034 1.2083214 1658.4096
4000 1.9147099 0.18934973 2.104485 1.3672573 1658.4096
Loop time of 4.08906 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 3.81754 (93.3598)
Neigh time (%) = 0.00639486 (0.15639)
Comm time (%) = 0.0218513 (0.534384)
Outpt time (%) = 0.0360107 (0.880661)
Other time (%) = 0.207263 (5.06872)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 205 ave 205 max 205 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1885 ave 1885 max 1885 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1885
Ave neighs/atom = 4.7125
Neighbor list builds = 46
Dangerous builds = 0

156
examples/ellipse/log.ellipse.resquared.15Jan10.linux.4
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@ -1,156 +0,0 @@
LAMMPS (15 Jan 2010)
# RESquared ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
group spheroid type 1
355 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
pair_style resquared 4.0
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z quatw quati quatj quatk
dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.55985 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7442957 0 1.8380516 0.035762064 20558.675
200 2.2770743 0 2.399467 0.046545738 20620.294
300 1.8572884 0 1.9571177 0.042405959 18460.78
400 2.1709476 -2.7650868e-05 2.2876084 0.066840176 13689.499
500 1.9974207 0.016918546 2.0563673 0.11517079 8482.9842
600 2.0623605 0.078682156 2.0822655 0.2882877 4776.2504
700 2.110577 0.19687352 2.3261907 0.85200625 2756.4677
800 1.7458278 0.29268299 1.9788694 1.629108 1832.8121
900 1.7925286 0.2406461 2.0272778 1.7295734 1516.7707
1000 1.8280565 0.16642416 1.9844287 1.431503 1517.365
1100 2.1579097 0.10561885 2.2607523 0.98798133 1744.9685
1200 1.7966192 0.057740166 1.8308675 0.54361557 2182.8329
1300 2.2982919 0.036420252 2.3349773 0.45727558 2731.1191
1400 1.766633 0.038034214 1.7891558 0.32935291 3230.8068
1500 2.3052769 0.08089522 2.3763972 0.45778471 3432.038
1600 1.8587716 0.067481187 1.9188742 0.39446029 3276.3409
1700 2.1802595 0.13974472 2.3397684 0.70931895 2829.789
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
Loop time of 1.70035 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.540676 (31.7979)
Neigh time (%) = 0.0046522 (0.273602)
Comm time (%) = 0.689892 (40.5734)
Outpt time (%) = 0.0557656 (3.27965)
Other time (%) = 0.409368 (24.0755)
Nlocal: 100 ave 109 max 96 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Nghost: 115.75 ave 120 max 108 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 473.5 ave 500 max 456 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 1894
Ave neighs/atom = 4.735
Neighbor list builds = 152
Dangerous builds = 77
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.56081 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
2100 1.9499859 0.15215993 2.1113673 1.1823056 1658.4096
2200 1.947135 0.15513968 2.1194838 1.2327003 1658.4096
2300 1.9248051 0.17868446 2.099053 1.3075669 1658.4096
2400 1.9130129 0.1909732 2.1178764 1.360918 1658.4096
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
2800 1.9229156 0.18068072 2.0604436 1.3326934 1658.4096
2900 1.9390667 0.16374525 2.0849791 1.264863 1658.4096
3000 1.8823323 0.22349203 2.0853271 1.5182106 1658.4096
3100 1.904216 0.20028063 2.0777595 1.3868713 1658.4096
3200 1.9189112 0.1849298 2.069413 1.3303671 1658.4096
3300 1.8823024 0.22351457 2.0549802 1.5696984 1658.4096
3400 1.9062111 0.19834552 2.0909024 1.4527643 1658.4096
3500 1.9503001 0.15174952 2.0880305 1.2382624 1658.4096
3600 1.97859 0.1220026 2.105159 1.0976005 1658.4096
3700 1.8929668 0.21215553 2.0740512 1.4270656 1658.4096
3800 1.9312556 0.17172155 2.0694672 1.3048774 1658.4096
3900 1.955257 0.14655879 2.09034 1.2083291 1658.4096
4000 1.9147022 0.18935788 2.1044897 1.3672987 1658.4096
Loop time of 1.99419 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 1.01266 (50.7804)
Neigh time (%) = 0.00209349 (0.104979)
Comm time (%) = 0.736648 (36.9396)
Outpt time (%) = 0.0567903 (2.84778)
Other time (%) = 0.186003 (9.32721)
Nlocal: 100 ave 104 max 95 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 117 ave 121 max 110 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 471.25 ave 509 max 428 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Total # of neighbors = 1885
Ave neighs/atom = 4.7125
Neighbor list builds = 46
Dangerous builds = 0

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examples/flow/log.flow.couette.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# 2-d LJ flow simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region box block 0 20 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
# LJ potentials
pair_style lj/cut 1.12246
pair_coeff * * 1.0 1.0 1.12246
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
60 atoms in group upper
group boundary union lower upper
120 atoms in group boundary
group flow subtract all boundary
300 atoms in group flow
set group lower type 2
60 settings made for type
set group upper type 3
60 settings made for type
# initial velocities
compute mobile flow temp
velocity flow create 1.0 482748 temp mobile
fix 1 all nve
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify 2 temp mobile
# Couette flow
velocity lower set 0.0 0.0 0.0
velocity upper set 3.0 0.0 0.0
fix 3 boundary setforce 0.0 0.0 0.0
fix 4 all enforce2d
# Poisseuille flow
#velocity boundary set 0.0 0.0 0.0
#fix 3 lower setforce 0.0 0.0 0.0
#fix 4 upper setforce 0.0 NULL 0.0
#fix 5 upper aveforce 0.0 -1.0 0.0
#fix 6 flow addforce 0.5 0.0 0.0
#fix 7 all enforce2d
# Run
timestep 0.003
thermo 500
thermo_modify temp mobile
dump 1 all atom 50 dump.flow
run 10000
Memory usage per processor = 1.68525 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371
1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371
1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371
2000 1 -0.40814279 0 0.30376197 2.923516 571.43371
2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371
3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371
3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371
4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371
4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371
5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371
5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371
6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371
6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371
7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371
7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371
8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371
8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371
9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371
9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371
10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371
Loop time of 0.782033 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.213336 (27.2796)
Neigh time (%) = 0.0665166 (8.5056)
Comm time (%) = 0.0180633 (2.30979)
Outpt time (%) = 0.325799 (41.6604)
Other time (%) = 0.158319 (20.2446)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 50 ave 50 max 50 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 955 ave 955 max 955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 955
Ave neighs/atom = 2.27381
Neighbor list builds = 992
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2-d LJ flow simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region box block 0 20 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
# LJ potentials
pair_style lj/cut 1.12246
pair_coeff * * 1.0 1.0 1.12246
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
60 atoms in group upper
group boundary union lower upper
120 atoms in group boundary
group flow subtract all boundary
300 atoms in group flow
set group lower type 2
60 settings made for type
set group upper type 3
60 settings made for type
# initial velocities
compute mobile flow temp
velocity flow create 1.0 482748 temp mobile
fix 1 all nve
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify 2 temp mobile
# Couette flow
velocity lower set 0.0 0.0 0.0
velocity upper set 3.0 0.0 0.0
fix 3 boundary setforce 0.0 0.0 0.0
fix 4 all enforce2d
# Poisseuille flow
#velocity boundary set 0.0 0.0 0.0
#fix 3 lower setforce 0.0 0.0 0.0
#fix 4 upper setforce 0.0 NULL 0.0
#fix 5 upper aveforce 0.0 -1.0 0.0
#fix 6 flow addforce 0.5 0.0 0.0
#fix 7 all enforce2d
# Run
timestep 0.003
thermo 500
thermo_modify temp mobile
dump 1 all atom 50 dump.flow
run 10000
Memory usage per processor = 1.67714 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371
1000 1 -0.3731019 0 0.33880286 2.856717 571.43371
1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371
2000 1 -0.41052955 0 0.30137522 2.8657413 571.43371
2500 1.1228407 -0.37042187 0 0.4289338 2.945087 571.43371
3000 1 -0.38445437 0 0.32745039 2.5940132 571.43371
3500 0.98347805 -0.45261096 0 0.24753175 2.7993099 571.43371
4000 1 -0.4065517 0 0.30535307 2.6210066 571.43371
4500 1.1209102 -0.40962998 0 0.38835132 2.4000886 571.43371
5000 1 -0.41496008 0 0.29694469 2.4655161 571.43371
5500 0.97933303 -0.39271136 0 0.30448049 2.7152128 571.43371
6000 1 -0.3939977 0 0.31790706 2.4334363 571.43371
6500 1.0519775 -0.50040975 0 0.24849803 2.5037073 571.43371
7000 1 -0.42318431 0 0.28872046 2.467848 571.43371
7500 1.1143879 -0.41498175 0 0.37835632 2.4540473 571.43371
8000 1 -0.46010124 0 0.25180353 2.5558114 571.43371
8500 1.0240867 -0.45394562 0 0.27510657 2.4271829 571.43371
9000 1 -0.4381772 0 0.27372756 2.4112541 571.43371
9500 1.0233668 -0.40460424 0 0.32393546 2.4071091 571.43371
10000 1 -0.4130336 0 0.29887116 2.3859891 571.43371
Loop time of 3.50719 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0712182 (2.03064)
Neigh time (%) = 0.0222434 (0.634224)
Comm time (%) = 2.6781 (76.3603)
Outpt time (%) = 0.162613 (4.63657)
Other time (%) = 0.573015 (16.3383)
Nlocal: 105 ave 113 max 93 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 41.5 ave 48 max 34 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 235.25 ave 295 max 177 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 941
Ave neighs/atom = 2.24048
Neighbor list builds = 964
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2-d LJ flow simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region box block 0 20 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
# LJ potentials
pair_style lj/cut 1.12246
pair_coeff * * 1.0 1.0 1.12246
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
60 atoms in group upper
group boundary union lower upper
120 atoms in group boundary
group flow subtract all boundary
300 atoms in group flow
set group lower type 2
60 settings made for type
set group upper type 3
60 settings made for type
# initial velocities
compute mobile flow temp
velocity flow create 1.0 482748 temp mobile
fix 1 all nve
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify 2 temp mobile
# Couette flow
#velocity lower set 0.0 0.0 0.0
#velocity upper set 3.0 0.0 0.0
#fix 3 boundary setforce 0.0 0.0 0.0
#fix 4 all enforce2d
# Poisseuille flow
velocity boundary set 0.0 0.0 0.0
fix 3 lower setforce 0.0 0.0 0.0
fix 4 upper setforce 0.0 NULL 0.0
fix 5 upper aveforce 0.0 -1.0 0.0
fix 6 flow addforce 0.5 0.0 0.0
fix 7 all enforce2d
# Run
timestep 0.003
thermo 500
thermo_modify temp mobile
dump 1 all atom 25 dump.flow
run 10000
Memory usage per processor = 1.68525 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0990751 -0.36396768 0 0.41846911 2.5229954 575.44891
1000 1 -0.34609791 0 0.36580685 1.9739861 584.56264
1500 1.2112861 -0.39062708 0 0.47169327 1.5221639 587.13863
2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761
2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814
3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722
3500 1.2404531 -0.63017461 0 0.25290984 1.7684919 535.11692
4000 1 -0.71551408 0 -0.0036093194 2.2079801 516.62236
4500 1.2253142 -0.76279403 0 0.10951296 2.6160527 503.09551
5000 1 -0.79031676 0 -0.078411998 3.0921313 499.00007
5500 1.2025712 -0.74032174 0 0.11579442 2.5892112 502.06255
6000 1 -0.6581062 0 0.053798563 2.0984473 510.32132
6500 1.2126636 -0.65632165 0 0.20697931 2.0771501 515.46227
7000 1 -0.68607157 0 0.02583319 1.9548014 518.03757
7500 1.2318514 -0.64168507 0 0.23527579 1.8621166 515.41686
8000 1 -0.69622159 0 0.015683171 2.1564483 508.61671
8500 1.2204376 -0.74071986 0 0.12811549 2.3967887 501.80266
9000 1 -0.79193368 0 -0.080028922 2.4413256 499.77059
9500 1.2151255 -0.75195108 0 0.11310255 2.4315907 500.33116
10000 1 -0.76066018 0 -0.048755416 2.4113886 502.50751
Loop time of 0.775575 on 1 procs for 10000 steps with 420 atoms
Pair time (%) = 0.233373 (30.0904)
Neigh time (%) = 0.0400939 (5.16957)
Comm time (%) = 0.0160425 (2.06846)
Outpt time (%) = 0.257045 (33.1425)
Other time (%) = 0.22902 (29.5291)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 50 ave 50 max 50 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1124 ave 1124 max 1124 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1124
Ave neighs/atom = 2.67619
Neighbor list builds = 562
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2-d LJ flow simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region box block 0 20 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
# LJ potentials
pair_style lj/cut 1.12246
pair_coeff * * 1.0 1.0 1.12246
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
60 atoms in group upper
group boundary union lower upper
120 atoms in group boundary
group flow subtract all boundary
300 atoms in group flow
set group lower type 2
60 settings made for type
set group upper type 3
60 settings made for type
# initial velocities
compute mobile flow temp
velocity flow create 1.0 482748 temp mobile
fix 1 all nve
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify 2 temp mobile
# Couette flow
#velocity lower set 0.0 0.0 0.0
#velocity upper set 3.0 0.0 0.0
#fix 3 boundary setforce 0.0 0.0 0.0
#fix 4 all enforce2d
# Poisseuille flow
velocity boundary set 0.0 0.0 0.0
fix 3 lower setforce 0.0 0.0 0.0
fix 4 upper setforce 0.0 NULL 0.0
fix 5 upper aveforce 0.0 -1.0 0.0
fix 6 flow addforce 0.5 0.0 0.0
fix 7 all enforce2d
# Run
timestep 0.003
thermo 500
thermo_modify temp mobile
dump 1 all atom 25 dump.flow
run 10000
Memory usage per processor = 1.67714 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.5232453 571.43371
500 1.0758737 -0.36090417 0 0.40501541 2.782759 574.95676
1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492
1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385
2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266
2500 1.2272957 -0.423819 0 0.44989866 1.4547395 570.04942
3000 1 -0.49143403 0 0.22047073 1.5348969 554.87718
3500 1.2444908 -0.597618 0 0.2883409 1.8757604 536.90691
4000 1 -0.70133089 0 0.010573874 2.1399937 521.35928
4500 1.2212572 -0.74525028 0 0.12416857 2.7605953 507.52559
5000 1 -0.77887442 0 -0.066969662 2.9849792 501.10169
5500 1.2118683 -0.76479769 0 0.097937148 2.7555194 505.25255
6000 1 -0.64166654 0 0.070238224 2.4653816 510.17292
6500 1.2230732 -0.66072614 0 0.20998549 2.0855543 517.97007
7000 1 -0.61750407 0 0.094400687 1.9316563 520.97755
7500 1.2289276 -0.68159213 0 0.19328728 2.0003789 520.18556
8000 1 -0.69786226 0 0.014042499 2.1485637 517.24977
8500 1.2206044 -0.75028089 0 0.11867321 2.3924356 513.28362
9000 1 -0.75191705 0 -0.040012285 2.521768 509.91505
9500 1.2149548 -0.71491732 0 0.15001477 2.3827722 508.86228
10000 1 -0.71239141 0 -0.00048664424 2.3193862 508.75244
Loop time of 4.51908 on 4 procs for 10000 steps with 420 atoms
Pair time (%) = 0.0766262 (1.69562)
Neigh time (%) = 0.0136825 (0.302772)
Comm time (%) = 2.73289 (60.4745)
Outpt time (%) = 0.308516 (6.82697)
Other time (%) = 1.38736 (30.7001)
Nlocal: 105 ave 107 max 104 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 43.5 ave 45 max 42 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 279.5 ave 296 max 265 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 1118
Ave neighs/atom = 2.6619
Neighbor list builds = 565
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d friction simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 50 0 22 -0.25 0.25
create_box 4 box
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
1 by 1 by 1 processor grid
mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
# atom regions
region lo-fixed block INF INF INF 1.1 INF INF
region lo-slab block INF INF INF 7 INF INF
region above-lo block INF INF INF 7 INF INF side out
region hi-fixed block INF INF 20.9 INF INF INF
region hi-slab block INF INF 15 INF INF INF
region below-hi block INF INF 15 INF INF INF side out
region lo-asperity sphere 32 7 0 8
region hi-asperity sphere 18 15 0 8
region lo-half-sphere intersect 2 lo-asperity above-lo
region hi-half-sphere intersect 2 hi-asperity below-hi
# create 2 surfaces with asperities
create_atoms 1 region lo-slab
Created 750 atoms
create_atoms 1 region hi-slab
Created 750 atoms
create_atoms 2 region lo-half-sphere
Created 112 atoms
create_atoms 3 region hi-half-sphere
Created 112 atoms
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
group lo region lo-slab
750 atoms in group lo
group lo type 2
862 atoms in group lo
group hi region hi-slab
750 atoms in group hi
group hi type 3
862 atoms in group hi
group lo-fixed region lo-fixed
150 atoms in group lo-fixed
group hi-fixed region hi-fixed
150 atoms in group hi-fixed
group boundary union lo-fixed hi-fixed
300 atoms in group boundary
group mobile subtract all boundary
1424 atoms in group mobile
set group lo-fixed type 4
150 settings made for type
set group hi-fixed type 4
150 settings made for type
# initial velocities
compute new mobile temp/partial 0 1 0
velocity mobile create 0.1 482748 temp new
velocity hi set 1.0 0.0 0.0 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
fix_modify 3 temp new
# Run
timestep 0.0025
thermo 1000
thermo_modify temp new
dump 1 all atom 500 dump.friction
run 20000
Memory usage per processor = 1.73539 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558
1000 0.1 -3.0915465 0 -3.0503052 0.010017516 2444.4558
2000 0.1 -3.0826487 0 -3.0414074 -0.42021097 2444.4558
3000 0.089819692 -3.07584 0 -3.0387972 -0.25257042 2444.4558
4000 0.098489874 -3.0667093 0 -3.0260907 -0.25511521 2444.4558
5000 0.11379986 -3.0557087 0 -3.0087762 -0.080886978 2444.4558
6000 0.11269179 -3.04532 0 -2.9988445 -0.33387724 2444.4558
7000 0.1 -3.0380598 0 -2.9968185 -0.32430244 2444.4558
8000 0.1 -3.0346458 0 -2.9934045 -0.38022997 2444.4558
9000 0.1 -3.0323928 0 -2.9911515 -0.42944097 2444.4558
10000 0.1 -3.0354969 0 -2.9942556 -0.3547036 2444.4558
11000 0.11248007 -3.0371526 0 -2.9907643 -0.42222237 2444.4558
12000 0.10241295 -3.0422315 0 -2.9999951 -0.24193736 2444.4558
13000 0.11139984 -3.044969 0 -2.9990263 -0.32692165 2444.4558
14000 0.099297055 -3.0415792 0 -3.0006278 -0.34441013 2444.4558
15000 0.11494243 -3.045278 0 -2.9978742 -0.26868839 2444.4558
16000 0.11211716 -3.0460201 0 -2.9997815 -0.27620024 2444.4558
17000 0.11246574 -3.0461857 0 -2.9998034 -0.31782055 2444.4558
18000 0.11194476 -3.0440786 0 -2.9979112 -0.35902467 2444.4558
19000 0.11200621 -3.0473992 0 -3.0012064 -0.25540459 2444.4558
20000 0.10818968 -3.0456459 0 -3.0010271 -0.29452342 2444.4558
Loop time of 10.662 on 1 procs for 20000 steps with 1724 atoms
Pair time (%) = 8.89733 (83.4491)
Neigh time (%) = 0.434347 (4.07379)
Comm time (%) = 0.0713072 (0.668798)
Outpt time (%) = 0.105844 (0.992721)
Other time (%) = 1.15316 (10.8156)
Nlocal: 1724 ave 1724 max 1724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 145 ave 145 max 145 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 14369 ave 14369 max 14369 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14369
Ave neighs/atom = 8.33469
Neighbor list builds = 717
Dangerous builds = 0

140
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LAMMPS (15 Jan 2010)
# 2d friction simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 50 0 22 -0.25 0.25
create_box 4 box
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
2 by 2 by 1 processor grid
mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
# atom regions
region lo-fixed block INF INF INF 1.1 INF INF
region lo-slab block INF INF INF 7 INF INF
region above-lo block INF INF INF 7 INF INF side out
region hi-fixed block INF INF 20.9 INF INF INF
region hi-slab block INF INF 15 INF INF INF
region below-hi block INF INF 15 INF INF INF side out
region lo-asperity sphere 32 7 0 8
region hi-asperity sphere 18 15 0 8
region lo-half-sphere intersect 2 lo-asperity above-lo
region hi-half-sphere intersect 2 hi-asperity below-hi
# create 2 surfaces with asperities
create_atoms 1 region lo-slab
Created 750 atoms
create_atoms 1 region hi-slab
Created 750 atoms
create_atoms 2 region lo-half-sphere
Created 112 atoms
create_atoms 3 region hi-half-sphere
Created 112 atoms
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
group lo region lo-slab
750 atoms in group lo
group lo type 2
862 atoms in group lo
group hi region hi-slab
750 atoms in group hi
group hi type 3
862 atoms in group hi
group lo-fixed region lo-fixed
150 atoms in group lo-fixed
group hi-fixed region hi-fixed
150 atoms in group hi-fixed
group boundary union lo-fixed hi-fixed
300 atoms in group boundary
group mobile subtract all boundary
1424 atoms in group mobile
set group lo-fixed type 4
150 settings made for type
set group hi-fixed type 4
150 settings made for type
# initial velocities
compute new mobile temp/partial 0 1 0
velocity mobile create 0.1 482748 temp new
velocity hi set 1.0 0.0 0.0 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
fix_modify 3 temp new
# Run
timestep 0.0025
thermo 1000
thermo_modify temp new
dump 1 all atom 500 dump.friction
run 20000
Memory usage per processor = 1.69136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558
1000 0.081958665 -3.0927273 0 -3.0589265 -0.021850399 2444.4558
2000 0.082641883 -3.0850764 0 -3.0509938 -0.44968978 2444.4558
3000 0.092293442 -3.0748001 0 -3.0367371 -0.25358115 2444.4558
4000 0.096012911 -3.0565129 0 -3.0169159 -0.027674947 2444.4558
5000 0.1 -3.0465555 0 -3.0053142 -0.09934336 2444.4558
6000 0.11642983 -3.0390782 0 -2.991061 -0.21038719 2444.4558
7000 0.11597773 -3.0331763 0 -2.9853456 -0.46354952 2444.4558
8000 0.11937909 -3.0305563 0 -2.9813228 -0.30779188 2444.4558
9000 0.11109992 -3.0274146 0 -2.9815956 -0.52451724 2444.4558
10000 0.11600378 -3.0164577 0 -2.9686163 -0.35721513 2444.4558
11000 0.11403444 -3.0138385 0 -2.9668092 -0.45128937 2444.4558
12000 0.11732466 -3.0220572 0 -2.973671 -0.26756468 2444.4558
13000 0.10909933 -3.0270216 0 -2.9820276 -0.39570586 2444.4558
14000 0.10530217 -3.0326565 0 -2.9892285 -0.1708647 2444.4558
15000 0.11252086 -3.0326775 0 -2.9862724 -0.41750799 2444.4558
16000 0.10635548 -3.0310857 0 -2.9872233 -0.27111401 2444.4558
17000 0.11718463 -3.036313 0 -2.9879845 -0.34485392 2444.4558
18000 0.11632659 -3.0376748 0 -2.9897002 -0.2781061 2444.4558
19000 0.11302219 -3.0324168 0 -2.985805 -0.35512798 2444.4558
20000 0.11916746 -3.0379931 0 -2.9888469 -0.30162295 2444.4558
Loop time of 10.6193 on 4 procs for 20000 steps with 1724 atoms
Pair time (%) = 2.52288 (23.7575)
Neigh time (%) = 0.122403 (1.15265)
Comm time (%) = 6.15133 (57.926)
Outpt time (%) = 0.114496 (1.07819)
Other time (%) = 1.70818 (16.0857)
Nlocal: 431 ave 486 max 376 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 95 ave 119 max 75 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs: 3599 ave 4160 max 3136 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 14396
Ave neighs/atom = 8.35035
Neighbor list builds = 708
Dangerous builds = 0

169
examples/indent/log.indent.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# 2d indenter simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set group lower type 2
60 settings made for type
# initial velocities
compute new mobile temp
velocity mobile create 0.2 482748 temp new
fix 1 all nve
fix 2 lower setforce 0.0 0.0 0.0
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
# indenter
fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
fix 5 all enforce2d
# Run with indenter
timestep 0.003
thermo 1000
thermo_modify temp new
dump 1 all atom 250 dump.indent
run 30000
Memory usage per processor = 1.681 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336
2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124
3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992
4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862
5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419
6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903
7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826
8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891
9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731
10000 0.12475263 -3.0830722 0 -2.9764384 0.38108754 440.41873
11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816
12000 0.10823034 -3.0621355 0 -2.9696244 0.6649774 441.05346
13000 0.1194298 -3.0579575 0 -2.9558734 1.0886185 437.64369
14000 0.12310403 -3.051382 0 -2.9461573 0.87094191 445.45575
15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82352
16000 0.1232234 -3.041552 0 -2.9362254 0.75832843 456.81936
17000 0.12311118 -3.030034 0 -2.9248033 1.0485054 452.8323
18000 0.12062541 -3.0261654 0 -2.9230594 1.3986204 451.63454
19000 0.11959431 -3.0143087 0 -2.912084 1.3963137 457.8413
20000 0.12233664 -3.0015902 0 -2.8970214 1.1239088 470.04008
21000 0.1210006 -3.0285204 0 -2.9250937 0.76618907 472.8416
22000 0.11505847 -3.0270978 0 -2.9287502 0.59179225 475.44735
23000 0.1062361 -3.0129563 0 -2.9221497 1.0766136 470.98023
24000 0.11761512 -3.0246021 0 -2.9240692 1.2262 469.69643
25000 0.11981477 -3.0157425 0 -2.9133294 1.2723006 468.26408
26000 0.12526457 -3.0176582 0 -2.9105868 1.0036044 471.88494
27000 0.11104219 -3.0000175 0 -2.9051029 1.2623107 472.11836
28000 0.11671309 -2.9905489 0 -2.890787 1.3454172 477.01331
29000 0.1157317 -2.9898633 0 -2.8909403 1.4303533 475.82073
30000 0.11229533 -2.9715928 0 -2.875607 1.7055554 475.0214
Loop time of 4.35538 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 3.31685 (76.1553)
Neigh time (%) = 0.096602 (2.21799)
Comm time (%) = 0.0599802 (1.37715)
Outpt time (%) = 0.0780416 (1.79184)
Other time (%) = 0.803903 (18.4577)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 112 ave 112 max 112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3725 ave 3725 max 3725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3725
Ave neighs/atom = 8.86905
Neighbor list builds = 618
Dangerous builds = 0
# Run without indenter
unfix 4
run 30000
Memory usage per processor = 1.68109 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11229533 -2.9715928 0 -2.875607 1.7064933 474.7603
31000 0.11036109 -3.027512 0 -2.9331796 -0.42632541 489.57558
32000 0.11671309 -3.0316059 0 -2.931844 -0.82816006 488.68762
33000 0.11506437 -3.0465535 0 -2.9482009 0.47107994 470.54092
34000 0.11715768 -3.0644476 0 -2.9643057 -0.58366391 472.44475
35000 0.11671309 -3.0760041 0 -2.9762422 -0.56272676 468.94534
36000 0.12398752 -3.0925677 0 -2.9865879 0.18154749 461.46873
37000 0.11004378 -3.0806447 0 -2.9865835 -0.75450867 470.31744
38000 0.12331239 -3.0816968 0 -2.9762941 -0.35874896 465.5292
39000 0.11770948 -3.0880755 0 -2.9874619 -0.077334145 462.50179
40000 0.10595189 -3.0780179 0 -2.9874543 -0.65171317 469.13325
41000 0.11687792 -3.0879131 0 -2.9880103 -0.068668695 462.98513
42000 0.11574146 -3.0869398 0 -2.9880084 -0.30082328 463.98643
43000 0.11223471 -3.0701662 0 -2.9742322 -0.59425846 469.81909
44000 0.11234637 -3.0803957 0 -2.9843663 0.0015987796 460.76994
45000 0.10734997 -3.0761205 0 -2.9843618 -0.48776299 468.44091
46000 0.11833938 -3.0742037 0 -2.9730517 -0.46109525 467.77871
47000 0.12350467 -3.0786237 0 -2.9730567 -0.017318306 462.96842
48000 0.11168549 -3.0788522 0 -2.9833877 -0.58269784 466.98458
49000 0.11090762 -3.0781886 0 -2.983389 -0.21864257 465.45083
50000 0.12296496 -3.0885018 0 -2.983396 -0.1588736 464.51112
51000 0.11590575 -3.0714767 0 -2.9724049 -0.48592248 468.01334
52000 0.11536929 -3.0817269 0 -2.9831136 -0.19186601 465.75759
53000 0.12007435 -3.0857508 0 -2.9831159 -0.3050418 464.31207
54000 0.11199238 -3.0788416 0 -2.9831148 -0.56772285 466.82226
55000 0.12055936 -3.0861672 0 -2.9831176 -0.15701886 463.59609
56000 0.11000648 -3.0771402 0 -2.9831108 -0.39372924 466.93212
57000 0.11889607 -3.0847427 0 -2.9831149 -0.43951694 465.66755
58000 0.11810413 -3.084068 0 -2.9831171 -0.1305519 463.55643
59000 0.11048269 -3.0775486 0 -2.9831122 -0.45654157 467.45681
60000 0.12522433 -3.0799036 0 -2.9728666 -0.30388067 465.61143
Loop time of 3.99625 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 3.28251 (82.1398)
Neigh time (%) = 0.0976484 (2.4435)
Comm time (%) = 0.0598731 (1.49823)
Outpt time (%) = 0.078176 (1.95624)
Other time (%) = 0.478038 (11.9622)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3569 ave 3569 max 3569 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3569
Ave neighs/atom = 8.49762
Neighbor list builds = 627
Dangerous builds = 0

169
examples/indent/log.indent.15Jan10.linux.4
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LAMMPS (15 Jan 2010)
# 2d indenter simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set group lower type 2
60 settings made for type
# initial velocities
compute new mobile temp
velocity mobile create 0.2 482748 temp new
fix 1 all nve
fix 2 lower setforce 0.0 0.0 0.0
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
# indenter
fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
fix 5 all enforce2d
# Run with indenter
timestep 0.003
thermo 1000
thermo_modify temp new
dump 1 all atom 250 dump.indent
run 30000
Memory usage per processor = 1.67582 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296
2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623
3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683
4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178
5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767
6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452
7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351
8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042
9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624
10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872
11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576
12000 0.10842719 -3.0646379 0 -2.9719584 0.65396032 442.56232
13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699
14000 0.12557378 -3.0570017 0 -2.949666 0.85725525 442.01753
15000 0.11934084 -3.0498848 0 -2.9478768 1.039414 451.6596
16000 0.12576912 -3.045218 0 -2.9377154 1.3482055 441.18584
17000 0.11546551 -3.0348365 0 -2.936141 1.6321325 439.40025
18000 0.12148747 -3.0221154 0 -2.9182726 1.609205 449.17016
19000 0.11883785 -3.0036775 0 -2.9020995 1.520402 447.04114
20000 0.1116571 -3.0038171 0 -2.9083768 1.4080041 461.66795
21000 0.11346038 -2.9899053 0 -2.8929237 1.1345811 473.87873
22000 0.11926485 -3.0240387 0 -2.9220957 0.80772178 473.29799
23000 0.11612528 -3.0131632 0 -2.9139037 1.156237 470.31955
24000 0.11982432 -3.0083335 0 -2.9059122 0.85637496 474.93226
25000 0.12180121 -3.0350504 0 -2.9309394 1.0110312 466.45846
26000 0.12162669 -3.0227576 0 -2.9187957 1.1166298 470.77026
27000 0.12483449 -3.0168213 0 -2.9101175 1.1071559 473.36703
28000 0.12163539 -2.9987869 0 -2.8948176 1.3491524 475.55085
29000 0.11642057 -2.9769343 0 -2.8774224 1.4239828 480.33353
30000 0.10870157 -2.9555739 0 -2.8626599 1.6371116 479.99173
Loop time of 12.5054 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.06815 (8.54156)
Neigh time (%) = 0.0312489 (0.249884)
Comm time (%) = 8.85114 (70.7788)
Outpt time (%) = 0.113761 (0.909701)
Other time (%) = 2.44105 (19.52)
Nlocal: 105 ave 117 max 91 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 93.5 ave 101 max 86 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs: 929.25 ave 1087 max 747 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 3717
Ave neighs/atom = 8.85
Neighbor list builds = 610
Dangerous builds = 0
# Run without indenter
unfix 4
run 30000
Memory usage per processor = 1.67618 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.10870157 -2.9555739 0 -2.8626599 1.6368667 480.06355
31000 0.11742009 -3.0426559 0 -2.9422896 -0.61974385 486.03125
32000 0.11743947 -3.0430984 0 -2.9427156 -0.57446095 484.38425
33000 0.10906758 -3.0521153 0 -2.9588885 0.14488684 474.83856
34000 0.10882162 -3.0517476 0 -2.958731 -0.58875864 480.56035
35000 0.11728178 -3.0700596 0 -2.9698116 -0.46728955 467.83801
36000 0.11671309 -3.0835435 0 -2.9837816 -0.077854446 461.75538
37000 0.120273 -3.0765385 0 -2.9737337 -0.74814441 469.04134
38000 0.12413228 -3.079837 0 -2.9737335 -0.15354163 463.06311
39000 0.12345628 -3.0896373 0 -2.9841116 -0.23037447 462.80682
40000 0.1166066 -3.0635026 0 -2.9638317 -0.64725173 470.43369
41000 0.12616282 -3.0825618 0 -2.9747226 -0.13979263 464.17299
42000 0.11862874 -3.0761208 0 -2.9747215 -0.29238931 465.83769
43000 0.12615685 -3.0825584 0 -2.9747243 -0.58744843 467.72121
44000 0.11812006 -3.0862676 0 -2.9853031 -0.0078490026 462.42136
45000 0.10864373 -3.0781653 0 -2.9853008 -0.53226994 467.96375
46000 0.11996098 -3.0766086 0 -2.9740706 -0.35300687 466.55589
47000 0.11487693 -3.08309 0 -2.9848975 -0.10935691 463.30064
48000 0.11128933 -3.0800228 0 -2.984897 -0.68208339 468.91279
49000 0.11858895 -3.0862639 0 -2.9848986 -0.10614179 463.11287
50000 0.12202384 -3.0892005 0 -2.9848991 -0.35616069 463.67518
51000 0.11530148 -3.0719631 0 -2.9734078 -0.43855455 466.29926
52000 0.12316813 -3.0786916 0 -2.9734122 -0.023049947 462.07281
53000 0.12121289 -3.077019 0 -2.9734108 -0.42199794 465.63991
54000 0.11979361 -3.0778751 0 -2.9754801 -0.38084683 466.40222
55000 0.11359682 -3.0725746 0 -2.9754763 -0.18918704 463.36256
56000 0.11572799 -3.0744002 0 -2.9754804 -0.45381349 467.8495
57000 0.11398541 -3.0831681 0 -2.9857377 -0.29591888 464.15295
58000 0.11381093 -3.083018 0 -2.9857367 -0.27375249 463.32923
59000 0.11715994 -3.0858831 0 -2.9857392 -0.46384172 466.24658
60000 0.11710754 -3.0858382 0 -2.9857391 -0.24533836 463.04101
Loop time of 13.0227 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.04613 (8.03316)
Neigh time (%) = 0.0321465 (0.24685)
Comm time (%) = 9.40179 (72.1955)
Outpt time (%) = 0.114501 (0.879247)
Other time (%) = 2.42811 (18.6452)
Nlocal: 105 ave 111 max 100 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 92.25 ave 95 max 88 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 892.25 ave 1002 max 792 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3569
Ave neighs/atom = 8.49762
Neighbor list builds = 634
Dangerous builds = 0

364
examples/indent/log.indent.min.15Jan10.linux.1
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@ -1,364 +0,0 @@
LAMMPS (15 Jan 2010)
# 2d indenter simulation with minimization instead of dynamics
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass * 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set group lower type 2
60 settings made for type
# initial velocities
fix 2 lower setforce 0.0 0.0 0.0
# indenter
fix 5 all enforce2d
# minimize with indenter
thermo 10
dump 1 all atom 10 dump.indent
dump_modify 1 scale no
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
60 0 -3.1906458 0 -3.1906458 -0.78391531 435.53833
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833
Loop time of 0.088959 on 1 procs for 74 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19084058073 -3.19084306284
Force two-norm initial, final = 6.74302 0.560627
Force max component initial, final = 1.46877 0.0659033
Final line search alpha, max atom move = 0.00643442 0.00042405
Iterations, force evaluations = 74 411
Pair time (%) = 0.0751126 (84.4351)
Neigh time (%) = 0.000599623 (0.674044)
Comm time (%) = 0.000668287 (0.751231)
Outpt time (%) = 0.00545979 (6.13742)
Other time (%) = 0.0071187 (8.00223)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 95 ave 95 max 95 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3580 ave 3580 max 3580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 4
Dangerous builds = 0
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254
80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258
90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565
100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336
110 0 -3.179003 0 -3.1778726 -0.34166119 435.98827
120 0 -3.1801625 0 -3.1792123 -0.29565217 435.68653
130 0 -3.1809815 0 -3.1802941 -0.20027291 434.85768
140 0 -3.1811433 0 -3.1804117 -0.18410512 434.64012
150 0 -3.1811799 0 -3.1804818 -0.17026693 433.50949
153 0 -3.1811948 0 -3.1804962 -0.16744954 434.13212
Loop time of 0.0948579 on 1 procs for 79 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241291025 -3.1804948246 -3.18049620256
Force two-norm initial, final = 1731.02 0.685103
Force max component initial, final = 1265.65 0.414535
Final line search alpha, max atom move = 0.00404562 0.00167705
Iterations, force evaluations = 79 395
Pair time (%) = 0.0718243 (75.7178)
Neigh time (%) = 0.00421 (4.43821)
Comm time (%) = 0.000865698 (0.912626)
Outpt time (%) = 0.0062809 (6.62137)
Other time (%) = 0.011677 (12.31)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 97 ave 97 max 97 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3588 ave 3588 max 3588 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3588
Ave neighs/atom = 8.54286
Neighbor list builds = 28
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
153 0 -3.1811948 0 -0.18603384 -0.16726967 434.59896
160 0 -2.9090761 0 -2.6333579 2.1451765 434.59636
170 0 -3.0415034 0 -3.0104612 1.5045655 434.58197
180 0 -3.0884003 0 -3.0765732 1.2357823 434.6784
190 0 -3.0994422 0 -3.0898461 1.1644145 435.33819
200 0 -3.1014094 0 -3.0931133 1.1602171 435.31094
210 0 -3.1020409 0 -3.0941305 1.1796845 435.31094
218 0 -3.1023729 0 -3.0947356 1.2075369 432.58896
Loop time of 0.0618999 on 1 procs for 65 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.186033840731 -3.09473282421 -3.09473557651
Force two-norm initial, final = 1763.65 6.09015
Force max component initial, final = 923.948 2.61452
Final line search alpha, max atom move = 4.46936e-05 0.000116852
Iterations, force evaluations = 65 254
Pair time (%) = 0.0465016 (75.1239)
Neigh time (%) = 0.00200272 (3.23541)
Comm time (%) = 0.00054121 (0.874331)
Outpt time (%) = 0.00475621 (7.68372)
Other time (%) = 0.00809813 (13.0826)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 107 ave 107 max 107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3643 ave 3643 max 3643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3643
Ave neighs/atom = 8.67381
Neighbor list builds = 13
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
218 0 -3.1023729 0 2.0539539 1.2038441 433.91592
220 0 -2.922584 0 0.072390064 2.606152 433.91496
230 0 -2.668658 0 -2.4566172 5.0174959 434.00333
240 0 -2.8499593 0 -2.7922824 3.8552424 440.72122
250 0 -2.9028377 0 -2.8796685 3.5246606 442.95305
260 0 -2.9342106 0 -2.9178617 3.2306885 445.59917
270 0 -2.9475552 0 -2.9337449 3.1112267 447.66501
280 0 -2.9614138 0 -2.9474061 2.9766789 451.12838
290 0 -2.9644522 0 -2.9524572 2.9277774 454.89085
298 0 -2.9654767 0 -2.9534571 2.9061935 456.4284
Loop time of 0.0732329 on 1 procs for 80 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
2.05395386014 -2.95345586858 -2.95345707065
Force two-norm initial, final = 2336.86 4.81197
Force max component initial, final = 1033.24 1.12466
Final line search alpha, max atom move = 2.17025e-05 2.4408e-05
Iterations, force evaluations = 80 284
Pair time (%) = 0.0531411 (72.5646)
Neigh time (%) = 0.00380373 (5.19402)
Comm time (%) = 0.000705957 (0.96399)
Outpt time (%) = 0.00632286 (8.63391)
Other time (%) = 0.00925922 (12.6435)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 111 ave 111 max 111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3833 ave 3833 max 3833 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3833
Ave neighs/atom = 9.12619
Neighbor list builds = 24
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
298 0 -2.9654767 0 8.2210003 2.9190809 454.41334
300 0 -2.7621216 0 4.5058916 4.4502299 454.06402
310 0 -2.214107 0 -1.8570198 9.1404799 453.2056
320 0 -2.5845517 0 -2.5003642 6.8124918 457.44092
330 0 -2.6940218 0 -2.6550278 6.0220715 461.81499
340 0 -2.7954773 0 -2.7771007 5.055505 471.64033
350 0 -2.8359723 0 -2.8216608 4.7146597 474.53041
360 0 -2.8707479 0 -2.8555086 4.3640206 478.44751
370 0 -2.8985146 0 -2.8852323 4.1488357 478.96541
380 0 -2.9184545 0 -2.9063577 4.0038867 478.57916
390 0 -2.9534047 0 -2.9418684 3.7306329 478.56997
400 0 -2.9709434 0 -2.9603236 3.5759737 478.77255
410 0 -2.9762139 0 -2.9659699 3.5268712 478.77255
420 0 -2.9788671 0 -2.968956 3.4863442 479.18382
430 0 -2.9796162 0 -2.9696571 3.4698729 479.18382
440 0 -2.9801268 0 -2.970104 3.4556705 479.22342
450 0 -2.9805813 0 -2.9704955 3.4335489 479.40478
451 0 -2.980582 0 -2.9704962 3.4334591 479.40478
Loop time of 0.143739 on 1 procs for 153 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
8.22100033773 -2.97049550901 -2.97049619082
Force two-norm initial, final = 3725.57 0.535854
Force max component initial, final = 1501.58 0.219552
Final line search alpha, max atom move = 0.00121662 0.000267111
Iterations, force evaluations = 153 573
Pair time (%) = 0.1072 (74.5799)
Neigh time (%) = 0.00532103 (3.70187)
Comm time (%) = 0.00130177 (0.905645)
Outpt time (%) = 0.012485 (8.6859)
Other time (%) = 0.0174308 (12.1267)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 113 ave 113 max 113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3785 ave 3785 max 3785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3785
Ave neighs/atom = 9.0119
Neighbor list builds = 33
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36773 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
451 0 -2.980582 0 -2.3833646 3.4350302 479.18551
460 0 -2.8726162 0 -2.8272473 4.5455716 479.15328
470 0 -2.880565 0 -2.8535248 4.5703756 478.74101
480 0 -2.8820115 0 -2.8592698 4.5733959 478.74101
490 0 -2.8806998 0 -2.8620029 4.5816002 479.87472
491 0 -2.8807073 0 -2.8620055 4.5815308 479.87472
Loop time of 0.0422289 on 1 procs for 40 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.3833646405 -2.86200293449 -2.86200547976
Force two-norm initial, final = 522.804 3.78998
Force max component initial, final = 231.873 0.638251
Final line search alpha, max atom move = 7.15826e-05 4.56877e-05
Iterations, force evaluations = 40 170
Pair time (%) = 0.0322249 (76.31)
Neigh time (%) = 0.000953674 (2.25834)
Comm time (%) = 0.000345945 (0.819214)
Outpt time (%) = 0.00312161 (7.39212)
Other time (%) = 0.00558281 (13.2203)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 113 ave 113 max 113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4067 ave 4067 max 4067 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4067
Ave neighs/atom = 9.68333
Neighbor list builds = 6
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36773 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
491 0 -2.8807073 0 -2.1679819 4.585633 479.44543
500 0 -2.7532686 0 -2.6702214 5.8020159 479.5121
510 0 -2.7503354 0 -2.7138407 5.932494 479.61846
520 0 -2.7762288 0 -2.7491112 5.7938294 480.0732
530 0 -2.7912456 0 -2.7629051 5.6519868 481.65929
540 0 -2.7986214 0 -2.7689174 5.5487195 483.15954
550 0 -2.8050648 0 -2.7765976 5.4825686 482.84908
560 0 -2.8105668 0 -2.7811537 5.4261717 483.24902
570 0 -2.8130782 0 -2.7833598 5.3724934 484.13871
580 0 -2.8171444 0 -2.7862871 5.2950558 484.30407
590 0 -2.8259537 0 -2.793999 5.1030432 486.0986
600 0 -2.8285456 0 -2.7965844 5.0684096 485.81809
610 0 -2.8323363 0 -2.8002701 4.9995343 486.51289
620 0 -2.8337937 0 -2.8012385 4.9643771 486.51289
628 0 -2.834416 0 -2.8018669 4.9220004 488.51178
Loop time of 0.146192 on 1 procs for 137 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.16798187419 -2.80186509344 -2.8018668598
Force two-norm initial, final = 566.719 1.92909
Force max component initial, final = 248.893 0.49499
Final line search alpha, max atom move = 0.000196603 9.73165e-05
Iterations, force evaluations = 137 595
Pair time (%) = 0.113372 (77.5503)
Neigh time (%) = 0.00388694 (2.65879)
Comm time (%) = 0.00123096 (0.842012)
Outpt time (%) = 0.0100591 (6.88075)
Other time (%) = 0.0176427 (12.0682)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 113 ave 113 max 113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4102 ave 4102 max 4102 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4102
Ave neighs/atom = 9.76667
Neighbor list builds = 24
Dangerous builds = 0

370
examples/indent/log.indent.min.15Jan10.linux.4
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LAMMPS (15 Jan 2010)
# 2d indenter simulation with minimization instead of dynamics
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass * 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set group lower type 2
60 settings made for type
# initial velocities
fix 2 lower setforce 0.0 0.0 0.0
# indenter
fix 5 all enforce2d
# minimize with indenter
thermo 10
dump 1 all atom 10 dump.indent
dump_modify 1 scale no
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36247 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
60 0 -3.1906458 0 -3.1906458 -0.78391528 435.53833
70 0 -3.190782 0 -3.190782 -0.75177926 435.53833
74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833
Loop time of 0.246888 on 4 procs for 74 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19084058192 -3.19084306553
Force two-norm initial, final = 6.74302 0.560405
Force max component initial, final = 1.46877 0.0658777
Final line search alpha, max atom move = 0.00643452 0.000423891
Iterations, force evaluations = 74 411
Pair time (%) = 0.0227443 (9.21238)
Neigh time (%) = 0.000197589 (0.0800319)
Comm time (%) = 0.126274 (51.1464)
Outpt time (%) = 0.0109727 (4.44439)
Other time (%) = 0.0866994 (35.1168)
Nlocal: 105 ave 110 max 99 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 84 ave 90 max 79 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 895 ave 909 max 887 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 4
Dangerous builds = 0
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36247 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253
80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257
90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564
100 0 -3.1770919 0 -3.1759284 -0.36787365 436.0732
110 0 -3.1795983 0 -3.1785044 -0.32332681 435.97859
120 0 -3.180804 0 -3.180035 -0.20922183 435.10072
130 0 -3.1809911 0 -3.1802835 -0.19956075 434.94438
140 0 -3.1812658 0 -3.1804986 -0.15369335 433.43512
146 0 -3.1812455 0 -3.1805445 -0.14839824 435.00934
Loop time of 0.244992 on 4 procs for 72 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241374157 -3.18054133059 -3.18054446743
Force two-norm initial, final = 1731.02 0.676007
Force max component initial, final = 1265.65 0.173903
Final line search alpha, max atom move = 0.00387145 0.000673254
Iterations, force evaluations = 72 345
Pair time (%) = 0.0189722 (7.744)
Neigh time (%) = 0.000907362 (0.370364)
Comm time (%) = 0.109216 (44.5793)
Outpt time (%) = 0.0110395 (4.50607)
Other time (%) = 0.104857 (42.8003)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 90 ave 91 max 87 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 898.5 ave 1008 max 803 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3594
Ave neighs/atom = 8.55714
Neighbor list builds = 19
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36255 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
146 0 -3.1812455 0 -0.19421025 -0.14865569 434.25598
150 0 -3.014014 0 -2.150849 1.2739028 434.25631
160 0 -3.0201036 0 -2.9704071 1.6341186 434.25887
170 0 -3.0776968 0 -3.0613388 1.3034529 434.25929
180 0 -3.0967588 0 -3.0866334 1.1860423 434.48981
190 0 -3.1005652 0 -3.0919539 1.173751 435.09317
196 0 -3.1017505 0 -3.0934822 1.1684119 435.09317
Loop time of 0.126112 on 4 procs for 50 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.194210248978 -3.09347927442 -3.09348223433
Force two-norm initial, final = 1761.49 4.17181
Force max component initial, final = 925.173 0.656203
Final line search alpha, max atom move = 6.95708e-05 4.56525e-05
Iterations, force evaluations = 50 167
Pair time (%) = 0.00918353 (7.28204)
Neigh time (%) = 0.00046593 (0.369457)
Comm time (%) = 0.0530897 (42.0973)
Outpt time (%) = 0.00773758 (6.13548)
Other time (%) = 0.0556353 (44.1158)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 94.5 ave 97 max 93 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 917 ave 1007 max 843 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3668
Ave neighs/atom = 8.73333
Neighbor list builds = 10
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36255 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
196 0 -3.1017505 0 2.1127939 1.1699413 434.52439
200 0 -2.7394854 0 -1.0892906 4.0030636 434.52138
210 0 -2.7544814 0 -2.577826 4.4052563 436.40456
220 0 -2.8579353 0 -2.8074636 3.7804661 439.78822
230 0 -2.9022246 0 -2.8784961 3.4821675 443.55437
240 0 -2.9305421 0 -2.9126522 3.2316165 445.02349
250 0 -2.9448077 0 -2.9342638 3.1036978 445.38017
260 0 -2.9566418 0 -2.9487878 2.9448267 447.26452
270 0 -2.9806907 0 -2.9726111 2.6661854 451.51922
280 0 -3.013399 0 -3.0078799 2.3765866 454.51723
288 0 -3.0156794 0 -3.0100369 2.3566078 454.38651
Loop time of 0.219116 on 4 procs for 92 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
2.11279386005 -3.01003409316 -3.01003689972
Force two-norm initial, final = 2354.19 10.6992
Force max component initial, final = 1030.75 2.3669
Final line search alpha, max atom move = 1.01822e-05 2.41002e-05
Iterations, force evaluations = 92 281
Pair time (%) = 0.0156299 (7.13319)
Neigh time (%) = 0.00118351 (0.54013)
Comm time (%) = 0.0921606 (42.0602)
Outpt time (%) = 0.0140008 (6.38967)
Other time (%) = 0.0961409 (43.8768)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 96.5 ave 103 max 92 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 944.25 ave 1053 max 860 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 3777
Ave neighs/atom = 8.99286
Neighbor list builds = 24
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36262 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
288 0 -3.0156794 0 7.1171473 2.3555051 454.59923
290 0 -2.8452078 0 3.5864588 3.6844427 454.59834
300 0 -2.4748788 0 -2.0951207 7.1542954 454.57168
310 0 -2.6443354 0 -2.5599454 6.2217659 455.28113
320 0 -2.7292243 0 -2.6964225 5.5592489 460.55651
330 0 -2.843175 0 -2.8202032 4.6458399 462.77621
340 0 -2.8828279 0 -2.8618415 4.2253457 464.38774
350 0 -2.9314767 0 -2.9140209 3.6430932 466.80255
360 0 -2.951292 0 -2.9358399 3.4523563 466.97017
370 0 -2.9671005 0 -2.9510401 3.3004621 468.29617
380 0 -2.973776 0 -2.957996 3.2306532 468.82687
390 0 -2.9835714 0 -2.9670369 3.1607664 468.75897
400 0 -2.9932702 0 -2.977073 3.0666646 469.88321
410 0 -2.9973126 0 -2.9803761 3.0069895 470.27542
420 0 -2.9984004 0 -2.9811103 2.9747758 471.11611
422 0 -2.9983819 0 -2.981117 2.9749319 471.11611
Loop time of 0.350343 on 4 procs for 134 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
7.11714730709 -2.98111566911 -2.98111697463
Force two-norm initial, final = 3561.96 4.0693
Force max component initial, final = 1428.53 0.756423
Final line search alpha, max atom move = 3.21187e-05 2.42953e-05
Iterations, force evaluations = 134 463
Pair time (%) = 0.026032 (7.43045)
Neigh time (%) = 0.00179356 (0.511946)
Comm time (%) = 0.148482 (42.3818)
Outpt time (%) = 0.0216332 (6.17487)
Other time (%) = 0.152402 (43.5009)
Nlocal: 105 ave 121 max 90 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 95.5 ave 104 max 88 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 967.75 ave 1191 max 736 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3871
Ave neighs/atom = 9.21667
Neighbor list builds = 34
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36296 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
422 0 -2.9983819 0 -2.4247091 2.976748 470.82869
430 0 -2.8725327 0 -2.7997215 4.093326 470.87233
440 0 -2.8860983 0 -2.8443512 4.05638 471.21959
450 0 -2.8837069 0 -2.8563965 4.0883499 472.2015
460 0 -2.8870396 0 -2.8614394 4.0398397 472.60855
470 0 -2.8915759 0 -2.8693237 3.944498 474.43122
480 0 -2.8940851 0 -2.8749099 3.8294703 476.5633
490 0 -2.8958201 0 -2.8779389 3.7886654 476.98929
500 0 -2.8985129 0 -2.882209 3.718154 476.98929
510 0 -2.9021532 0 -2.8876383 3.6192332 478.74191
520 0 -2.9053108 0 -2.8905916 3.5389784 481.11522
530 0 -2.9159143 0 -2.8998435 3.2913534 484.3153
540 0 -2.9333582 0 -2.9170394 3.1513222 484.85518
550 0 -2.98876 0 -2.9767979 2.671911 490.94952
560 0 -3.0072462 0 -2.9963022 2.5412341 493.20873
570 0 -3.0160445 0 -3.0048815 2.4187632 494.7112
580 0 -3.0190419 0 -3.00767 2.3711144 494.37115
590 0 -3.0231749 0 -3.0121455 2.2881615 495.84889
600 0 -3.0334658 0 -3.0232212 2.1610123 496.09973
610 0 -3.0358972 0 -3.0252764 2.1419621 495.71362
618 0 -3.0361541 0 -3.0256331 2.1374199 496.04168
Loop time of 0.613937 on 4 procs for 196 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.42470908258 -3.02563262554 -3.02563311224
Force two-norm initial, final = 508.719 2.98428
Force max component initial, final = 211.612 0.537959
Final line search alpha, max atom move = 2.26792e-05 1.22005e-05
Iterations, force evaluations = 196 858
Pair time (%) = 0.0481284 (7.83931)
Neigh time (%) = 0.00212854 (0.346704)
Comm time (%) = 0.271916 (44.2906)
Outpt time (%) = 0.0292426 (4.76313)
Other time (%) = 0.262521 (42.7602)
Nlocal: 105 ave 124 max 88 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 98 ave 107 max 90 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 942.25 ave 1161 max 713 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3769
Ave neighs/atom = 8.97381
Neighbor list builds = 40
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36306 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
618 0 -3.0361541 0 -2.4579655 2.138849 495.71024
620 0 -2.9288993 0 -2.7516494 2.9847946 495.71314
630 0 -2.9388109 0 -2.8894904 3.1001401 495.97031
640 0 -2.9361404 0 -2.9095486 3.1723056 496.20922
650 0 -2.9407328 0 -2.9154647 3.1523225 496.11805
660 0 -2.9420684 0 -2.9207628 3.1714113 495.89076
670 0 -2.9441863 0 -2.9221769 3.1712165 495.45823
680 0 -2.9436435 0 -2.9227436 3.1961543 494.63144
682 0 -2.9436428 0 -2.9227484 3.1915839 495.34378
Loop time of 0.22681 on 4 procs for 64 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.45796553801 -2.92274687021 -2.92274841293
Force two-norm initial, final = 515.393 3.46718
Force max component initial, final = 248.949 0.912949
Final line search alpha, max atom move = 4.9235e-05 4.4949e-05
Iterations, force evaluations = 64 317
Pair time (%) = 0.0175934 (7.7569)
Neigh time (%) = 0.00111032 (0.489537)
Comm time (%) = 0.101238 (44.6355)
Outpt time (%) = 0.0110177 (4.85768)
Other time (%) = 0.0958505 (42.2604)
Nlocal: 105 ave 123 max 86 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 98.25 ave 109 max 87 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 968 ave 1232 max 719 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3872
Ave neighs/atom = 9.21905
Neighbor list builds = 21
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# Test of MEAM potential for SiC system
units metal
boundary p p p
atom_style atomic
read_data data.meam
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
1 by 1 by 1 processor grid
128 atoms
pair_style meam
pair_coeff * * library.meam Si C SiC.meam Si C
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
dump 1 all atom 10 dump.meam
run 100
Memory usage per processor = 4.86135 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -636.93784 0 -636.93784 -76401.859
10 1777.5718 -666.27518 0 -637.0945 -150596.32
20 1908.6646 -668.42203 0 -637.08932 -120846.06
30 1937.3373 -668.90047 0 -637.09706 -101367.81
40 2110.906 -671.75978 0 -637.10706 -110475.14
50 2057.8682 -670.89589 0 -637.11385 -107817.44
60 1887.9614 -668.08977 0 -637.09693 -108906.46
70 2036.4427 -670.53667 0 -637.10635 -113836.91
80 2111.2748 -671.75001 0 -637.09124 -100964.78
90 2087.3167 -671.34241 0 -637.07694 -95316.087
100 1990.2171 -669.74712 0 -637.07564 -97755.737
Loop time of 0.130343 on 1 procs for 100 steps with 128 atoms
Pair time (%) = 0.123379 (94.6574)
Neigh time (%) = 0.0032115 (2.46388)
Comm time (%) = 0.000798941 (0.612952)
Outpt time (%) = 0.00224972 (1.726)
Other time (%) = 0.000703573 (0.539785)
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 541 ave 541 max 541 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1537 ave 1537 max 1537 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 3074 ave 3074 max 3074 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3074
Ave neighs/atom = 24.0156
Neighbor list builds = 10
Dangerous builds = 10

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LAMMPS (15 Jan 2010)
# Test of MEAM potential for SiC system
units metal
boundary p p p
atom_style atomic
read_data data.meam
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
1 by 2 by 2 processor grid
128 atoms
pair_style meam
pair_coeff * * library.meam Si C SiC.meam Si C
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
dump 1 all atom 10 dump.meam
run 100
Memory usage per processor = 4.74952 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -636.93784 0 -636.93784 -76401.859
10 1777.5718 -666.27518 0 -637.0945 -150596.32
20 1908.6646 -668.42203 0 -637.08932 -120846.06
30 1937.3373 -668.90047 0 -637.09706 -101367.81
40 2110.906 -671.75978 0 -637.10706 -110475.14
50 2057.8682 -670.89589 0 -637.11385 -107817.44
60 1887.9614 -668.08977 0 -637.09693 -108906.46
70 2036.4427 -670.53667 0 -637.10635 -113836.91
80 2111.2748 -671.75001 0 -637.09124 -100964.78
90 2087.3167 -671.34241 0 -637.07694 -95316.087
100 1990.2171 -669.74712 0 -637.07564 -97755.737
Loop time of 0.143039 on 4 procs for 100 steps with 128 atoms
Pair time (%) = 0.099452 (69.528)
Neigh time (%) = 0.000920415 (0.643472)
Comm time (%) = 0.032838 (22.9574)
Outpt time (%) = 0.00846124 (5.91534)
Other time (%) = 0.00136715 (0.955791)
Nlocal: 32 ave 35 max 29 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 292.25 ave 307 max 279 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 384.25 ave 432 max 327 min
Histogram: 1 0 0 0 1 0 0 1 0 1
FullNghs: 768.5 ave 859 max 657 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 3074
Ave neighs/atom = 24.0156
Neighbor list builds = 10
Dangerous builds = 10

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LAMMPS (15 Jan 2010)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style meam
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 6.3218 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
Loop time of 2.52194 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 2.48756 (98.6368)
Neigh time (%) = 0.0223494 (0.886197)
Comm time (%) = 0.0025394 (0.100692)
Outpt time (%) = 0.000202894 (0.00804517)
Other time (%) = 0.00928807 (0.368291)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1672 ave 1672 max 1672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23806 ave 23806 max 23806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 47612 ave 47612 max 47612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 47612
Ave neighs/atom = 24.9017
Neighbor list builds = 5
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.meam
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 6.57132 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778
200 306.71233 -8177.1504 0 -8140.6103 873.12617 20039.427
300 295.7806 -8172.9505 0 -8137.7127 -1054.1773 20083.875
400 309.18439 -8169.6374 0 -8132.8028 -1785.2352 20114.391
500 304.51122 -8163.9147 0 -8127.6369 -160.33189 20175.64
600 300 -8158.55 0 -8122.8096 1555.8342 20272.069
700 304.32794 -8149.4746 0 -8113.2185 3702.0205 20422.656
800 304.79621 -8138.8368 0 -8102.5249 3723.0289 20502.876
900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103
1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117
1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68
1200 309.15673 -8081.8589 0 -8045.0276 10527.674 20988.916
1300 304.48416 -8064.5597 0 -8028.2851 10066.832 21118.364
1400 300 -8046.7607 0 -8011.0202 10976.597 21230.714
1500 300 -8041.3545 0 -8005.6141 11944.043 21366.268
1600 309.60362 -8035.2271 0 -7998.3426 11344.441 21522.036
1700 300 -8029.1688 0 -7993.4283 11303.125 21627.406
1800 300 -8034.2214 0 -7998.4809 9637.4925 21728.966
1900 307.8766 -8037.1068 0 -8000.428 6165.8684 21849.865
2000 307.93939 -8029.9415 0 -7993.2552 3171.4159 22004.863
2100 300 -8032.6008 0 -7996.8604 1295.9263 22098.991
2200 300 -8042.3739 0 -8006.6334 1615.3416 22223.554
2300 309.98225 -8040.4009 0 -8003.4713 3571.2277 22340.79
2400 295.53749 -8036.0363 0 -8000.8275 5496.7006 22470.237
2500 300 -8038.9034 0 -8003.163 6990.6617 22588.694
2600 300 -8039.3156 0 -8003.5751 8774.3909 22712.036
2700 300 -8041.8829 0 -8006.1425 8212.4486 22830.493
2800 300 -8041.7538 0 -8006.0133 7007.2322 22956.277
2900 308.45087 -8041.8224 0 -8005.0752 6596.7027 23078.397
3000 304.66557 -8039.5734 0 -8003.2772 3648.991 23201.739
Loop time of 79.181 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 77.7697 (98.2176)
Neigh time (%) = 0.960732 (1.21334)
Comm time (%) = 0.0813735 (0.102769)
Outpt time (%) = 0.0907004 (0.114548)
Other time (%) = 0.278505 (0.351732)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1658 ave 1658 max 1658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23414 ave 23414 max 23414 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46828 ave 46828 max 46828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46828
Ave neighs/atom = 24.4916
Neighbor list builds = 225
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style meam
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 5.55689 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
Loop time of 0.742456 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.694711 (93.5693)
Neigh time (%) = 0.00550801 (0.741862)
Comm time (%) = 0.0325479 (4.38381)
Outpt time (%) = 0.00115395 (0.155423)
Other time (%) = 0.00853556 (1.14964)
Nlocal: 478 ave 486 max 469 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 809 ave 818 max 801 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 5932.75 ave 6076 max 5807 min
Histogram: 2 0 0 0 0 0 0 0 1 1
FullNghs: 11865.5 ave 12111 max 11653 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 47462
Ave neighs/atom = 24.8232
Neighbor list builds = 5
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.meam
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 5.61614 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951
200 290.97251 -8175.7136 0 -8141.0487 -438.32628 19981.719
300 304.4239 -8173.5555 0 -8137.288 -2447.7976 20067.185
400 305.76192 -8168.2982 0 -8131.8713 -814.70984 20153.166
500 304.73368 -8164.7296 0 -8128.4252 -963.99012 20227.497
600 300.12426 -8157.4957 0 -8121.7405 39.926198 20299.368
700 301.07583 -8150.7214 0 -8114.8528 2178.1731 20419.159
800 297.37471 -8139.56 0 -8104.1323 4209.733 20518.203
900 304.4007 -8127.6685 0 -8091.4038 6132.0576 20631.103
1000 306.98916 -8112.2064 0 -8075.6333 8585.8087 20758.108
1100 303.05268 -8097.0258 0 -8060.9217 9885.1628 20871.68
1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907
1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912
1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599
1500 300 -8039.6298 0 -8003.8893 12498.159 21361.383
1600 300 -8032.3339 0 -7996.5935 13558.654 21487.167
1700 300 -8021.6093 0 -7985.8689 13720.959 21608.067
1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745
1900 300 -8014.5801 0 -7978.8397 6968.6165 21849.865
2000 300 -8026.6564 0 -7990.916 3269.5142 21974.428
2100 300 -8033.104 0 -7997.3635 1537.6968 22102.655
2200 306.76458 -8028.5483 0 -7992.002 3816.212 22221.112
2300 300 -8028.9662 0 -7993.2258 3429.3646 22348.117
2400 300 -8035.5372 0 -7999.7968 2897.9007 22464.131
2500 300 -8039.4612 0 -8003.7208 1164.0875 22581.367
2600 303.83211 -8036.4648 0 -8000.2678 2956.6036 22710.815
2700 300 -8037.9929 0 -8002.2524 3272.0339 22824.387
2800 308.111 -8042.3302 0 -8005.6235 1981.3196 22951.392
2900 300 -8039.5639 0 -8003.8235 2710.0878 23079.619
3000 300 -8038.5652 0 -8002.8248 1297.2939 23190.748
Loop time of 23.6114 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 21.9171 (92.8241)
Neigh time (%) = 0.243594 (1.03168)
Comm time (%) = 1.08764 (4.60641)
Outpt time (%) = 0.118178 (0.500513)
Other time (%) = 0.244932 (1.03734)
Nlocal: 478 ave 510 max 445 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 786 ave 821 max 750 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 5752.25 ave 6082 max 5380 min
Histogram: 1 0 0 0 1 0 0 1 0 1
FullNghs: 11504.5 ave 12167 max 10785 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 46018
Ave neighs/atom = 24.068
Neighbor list builds = 224
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
dump id all atom 50 dump.melt
thermo 50
run 250
Memory usage per processor = 2.19355 Mbytes
Step Temp E_pair E_mol TotEng Press
0 3 -6.7733681 0 -2.2744931 -3.7033504
50 1.6758903 -4.7955425 0 -2.2823355 5.670064
100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
Loop time of 1.26401 on 1 procs for 250 steps with 4000 atoms
Pair time (%) = 1.06693 (84.4081)
Neigh time (%) = 0.114096 (9.02652)
Comm time (%) = 0.0208271 (1.6477)
Outpt time (%) = 0.031076 (2.45853)
Other time (%) = 0.0310836 (2.45913)
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5499 ave 5499 max 5499 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 151513 ave 151513 max 151513 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 151513
Ave neighs/atom = 37.8783
Neighbor list builds = 12
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 2 by 2 processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
dump id all atom 50 dump.melt
thermo 50
run 250
Memory usage per processor = 1.60836 Mbytes
Step Temp E_pair E_mol TotEng Press
0 3 -6.7733681 0 -2.2744931 -3.7033504
50 1.6754119 -4.7947589 0 -2.2822693 5.6615925
100 1.6503357 -4.756014 0 -2.2811293 5.8050524
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
Loop time of 0.502199 on 4 procs for 250 steps with 4000 atoms
Pair time (%) = 0.274778 (54.715)
Neigh time (%) = 0.0297986 (5.93363)
Comm time (%) = 0.149698 (29.8085)
Outpt time (%) = 0.0367647 (7.32074)
Other time (%) = 0.0111596 (2.22215)
Nlocal: 1000 ave 1010 max 982 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 2703.75 ave 2713 max 2689 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Neighs: 37915.5 ave 39239 max 36193 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 151662
Ave neighs/atom = 37.9155
Neighbor list builds = 12
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d micelle simulation
dimension 2
neighbor 0.3 bin
neigh_modify delay 5
atom_style bond
# Soft potential push-off
read_data data.micelle
1 = max bonds/atom
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
1 by 1 by 1 processor grid
1200 atoms
300 bonds
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
pair_style soft 1.12246
pair_coeff * * 1.0 20.0 1.12246
bond_style harmonic
bond_coeff 1 50.0 0.75
velocity all create 0.45 2349852
fix 1 all nve
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix 3 all enforce2d
thermo 50
run 1000
Memory usage per processor = 1.84502 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
600 0.45 0.58193041 0.088386617 1.119942 5.131481
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.301682 on 1 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.204479 (67.7796)
Bond time (%) = 0.0209711 (6.95138)
Neigh time (%) = 0.0269845 (8.94467)
Comm time (%) = 0.00632119 (2.09532)
Outpt time (%) = 0.000524998 (0.174024)
Other time (%) = 0.0424013 (14.055)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 195 ave 195 max 195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3136 ave 3136 max 3136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 92
Dangerous builds = 0
# Main run
pair_style lj/cut 2.5
# solvent/head - full-size and long-range
pair_coeff 1 1 1.0 1.0 2.5
pair_coeff 2 2 1.0 1.0 2.5
pair_coeff 1 2 1.0 1.0 2.5
# tail/tail - size-averaged and long-range
pair_coeff 3 3 1.0 0.75 2.5
pair_coeff 4 4 1.0 0.50 2.5
pair_coeff 3 4 1.0 0.67 2.5
# solvent/tail - full-size and repulsive
pair_coeff 1 3 1.0 1.0 1.12246
pair_coeff 1 4 1.0 1.0 1.12246
# head/tail - size-averaged and repulsive
pair_coeff 2 3 1.0 0.88 1.12246
pair_coeff 2 4 1.0 0.75 1.12246
thermo 1000
dump 1 all atom 500 dump.micelle
reset_timestep 0
run 60000
Memory usage per processor = 1.8908 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727758 0.058613797 -1.464537 1.998053
2000 0.45803814 -1.9984977 0.062694933 -1.4781463 1.7315129
3000 0.46624713 -2.0185799 0.069836038 -1.4828853 1.5020593
4000 0.45012972 -2.006168 0.064393153 -1.4920202 1.4767926
5000 0.46196365 -2.0567172 0.066699906 -1.5284386 1.1268339
6000 0.45 -2.0591814 0.062020961 -1.5475355 1.0797679
7000 0.44362593 -2.0466179 0.058896178 -1.5444655 1.0728681
8000 0.45065313 -2.0609481 0.068418658 -1.5422519 1.0835299
9000 0.44155242 -2.0776834 0.055785846 -1.5807131 0.82286177
10000 0.44762153 -2.0483119 0.057340365 -1.543723 1.2259524
11000 0.45322883 -2.0585108 0.065200832 -1.5404588 1.0938845
12000 0.45282693 -2.0742526 0.053484344 -1.5683186 1.0548825
13000 0.44811417 -2.0722698 0.061190636 -1.5633384 0.86371623
14000 0.45267357 -2.0659936 0.054940783 -1.5587565 0.92761407
15000 0.44896831 -2.0752058 0.059925668 -1.566686 0.94061924
16000 0.45953334 -2.0931087 0.058009555 -1.5759487 0.84625127
17000 0.44995662 -2.0847462 0.050452102 -1.5847124 0.96100631
18000 0.45739331 -2.101492 0.06036243 -1.5841175 0.69446456
19000 0.44887595 -2.0943034 0.066050122 -1.5797514 0.75540833
20000 0.45905462 -2.1023075 0.060058982 -1.5835764 0.75179519
21000 0.46883786 -2.1182355 0.062900721 -1.5868877 0.77282793
22000 0.4560559 -2.1015963 0.063495616 -1.5824248 0.86600172
23000 0.45640268 -2.1075867 0.064542155 -1.5870222 0.73370907
24000 0.45 -2.1065318 0.049397443 -1.6075094 0.84626517
25000 0.45 -2.0857194 0.055972902 -1.5801215 0.93969443
26000 0.44850413 -2.0773257 0.058902506 -1.5702928 0.98237908
27000 0.46856927 -2.0973064 0.058368017 -1.5707596 0.85603299
28000 0.44525522 -2.0968671 0.063283899 -1.5886991 0.7993404
29000 0.45638316 -2.1092907 0.055771964 -1.5975159 0.57433646
30000 0.45 -2.1235249 0.060998134 -1.6129018 0.75530142
31000 0.46829655 -2.1047672 0.067281586 -1.5695794 0.54296769
32000 0.46343623 -2.0914714 0.062905716 -1.5655156 0.90434487
33000 0.45209082 -2.1114574 0.06074019 -1.5990031 0.75569413
34000 0.44996293 -2.1118757 0.065954435 -1.5963333 0.73750696
35000 0.44309965 -2.1030148 0.06003928 -1.6002451 0.81811923
36000 0.45 -2.1091671 0.059662597 -1.5998795 0.63079886
37000 0.45460619 -2.1127346 0.058860162 -1.5996471 0.61640207
38000 0.44152056 -2.1004059 0.054819676 -1.6044336 0.71518794
39000 0.45874705 -2.1229209 0.055625181 -1.608931 0.60949264
40000 0.43394783 -2.11415 0.053648543 -1.6269152 0.69860391
41000 0.44970943 -2.1066333 0.061024027 -1.5962746 0.83017551
42000 0.46023311 -2.1192165 0.062194296 -1.5971727 0.66110499
43000 0.45591723 -2.1017126 0.070550662 -1.5756246 0.68135287
44000 0.46283434 -2.1110389 0.053327083 -1.5952632 0.66357549
45000 0.45401 -2.1238788 0.060309349 -1.6099378 0.65151518
46000 0.4593864 -2.1394955 0.057830134 -1.6226618 0.49100335
47000 0.4405031 -2.1131773 0.057441828 -1.6155995 0.72333309
48000 0.4637942 -2.1409378 0.052092816 -1.6254373 0.57523954
49000 0.444648 -2.126653 0.060018479 -1.622357 0.57452183
50000 0.44334394 -2.1215725 0.067031875 -1.6115662 0.64718163
51000 0.46162112 -2.1231201 0.059062389 -1.6028213 0.63468203
52000 0.46243269 -2.1180374 0.05093419 -1.6050559 0.53088432
53000 0.45832084 -2.1313675 0.062742095 -1.6106865 0.45553423
54000 0.44433553 -2.1085275 0.061507184 -1.6030551 0.71517075
55000 0.4611309 -2.1363822 0.066904532 -1.608731 0.58943441
56000 0.44489324 -2.107822 0.066801718 -1.5964978 0.74796139
57000 0.43768433 -2.094493 0.060052937 -1.5971205 0.82357715
58000 0.44696352 -2.1157103 0.063405864 -1.6057134 0.70684157
59000 0.4409891 -2.1078956 0.056474079 -1.6107999 0.65763039
60000 0.46187249 -2.1310384 0.065640472 -1.6039103 0.57096922
Loop time of 24.5402 on 1 procs for 60000 steps with 1200 atoms
Pair time (%) = 17.1359 (69.8278)
Bond time (%) = 1.2103 (4.9319)
Neigh time (%) = 2.89374 (11.7918)
Comm time (%) = 0.508157 (2.07071)
Outpt time (%) = 0.220169 (0.897176)
Other time (%) = 2.57195 (10.4806)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 399 ave 399 max 399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 9697 ave 9697 max 9697 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9697
Ave neighs/atom = 8.08083
Ave special neighs/atom = 0.5
Neighbor list builds = 4900
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d micelle simulation
dimension 2
neighbor 0.3 bin
neigh_modify delay 5
atom_style bond
# Soft potential push-off
read_data data.micelle
1 = max bonds/atom
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
2 by 2 by 1 processor grid
1200 atoms
300 bonds
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
pair_style soft 1.12246
pair_coeff * * 1.0 20.0 1.12246
bond_style harmonic
bond_coeff 1 50.0 0.75
velocity all create 0.45 2349852
fix 1 all nve
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix 3 all enforce2d
thermo 50
run 1000
Memory usage per processor = 2.07665 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
600 0.45 0.58193041 0.088386617 1.119942 5.131481
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.422103 on 4 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.0598437 (14.1775)
Bond time (%) = 0.00605959 (1.43557)
Neigh time (%) = 0.00810111 (1.91922)
Comm time (%) = 0.28385 (67.2466)
Outpt time (%) = 0.00778741 (1.84491)
Other time (%) = 0.0564613 (13.3762)
Nlocal: 300 ave 305 max 292 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 100.25 ave 108 max 93 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 784 ave 815 max 739 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 92
Dangerous builds = 0
# Main run
pair_style lj/cut 2.5
# solvent/head - full-size and long-range
pair_coeff 1 1 1.0 1.0 2.5
pair_coeff 2 2 1.0 1.0 2.5
pair_coeff 1 2 1.0 1.0 2.5
# tail/tail - size-averaged and long-range
pair_coeff 3 3 1.0 0.75 2.5
pair_coeff 4 4 1.0 0.50 2.5
pair_coeff 3 4 1.0 0.67 2.5
# solvent/tail - full-size and repulsive
pair_coeff 1 3 1.0 1.0 1.12246
pair_coeff 1 4 1.0 1.0 1.12246
# head/tail - size-averaged and repulsive
pair_coeff 2 3 1.0 0.88 1.12246
pair_coeff 2 4 1.0 0.75 1.12246
thermo 1000
dump 1 all atom 500 dump.micelle
reset_timestep 0
run 60000
Memory usage per processor = 2.08829 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727849 0.058617203 -1.4645427 1.9980634
2000 0.45093719 -1.9962717 0.070386693 -1.4753236 1.6436638
3000 0.4544215 -2.0069479 0.068657003 -1.4842481 1.6503927
4000 0.44839737 -2.022972 0.06540733 -1.509541 1.3968322
5000 0.45 -2.0414494 0.057500939 -1.5343235 1.2450015
6000 0.4450037 -2.04625 0.060424514 -1.5411927 1.2332931
7000 0.46319922 -2.0596024 0.067478412 -1.5293108 1.0966108
8000 0.46881065 -2.0690103 0.056442214 -1.5441482 1.0674192
9000 0.45087174 -2.072932 0.062598562 -1.5598374 0.916121
10000 0.44047322 -2.0576255 0.063673004 -1.5538464 1.0432241
11000 0.44087647 -2.0589169 0.063799628 -1.5546082 0.95458227
12000 0.45573807 -2.0772484 0.059431371 -1.5624587 1.0381494
13000 0.45554512 -2.0890971 0.059624217 -1.5743074 0.94315809
14000 0.4389917 -2.0610431 0.058012292 -1.5644049 1.1845359
15000 0.46478659 -2.0897916 0.067915538 -1.5574768 0.83933971
16000 0.45679014 -2.090737 0.057052383 -1.5772751 0.80457837
17000 0.44920964 -2.082698 0.057377248 -1.5764854 0.92039045
18000 0.43767188 -2.0706894 0.072376797 -1.5610054 0.97848576
19000 0.44380988 -2.1058364 0.068462255 -1.5939341 0.78177431
20000 0.45653962 -2.0780705 0.062895536 -1.5590158 0.95158
21000 0.43932491 -2.0985718 0.060373029 -1.5992399 0.82464508
22000 0.44728457 -2.1107209 0.063621905 -1.6001871 0.8886952
23000 0.44706492 -2.0964631 0.05857864 -1.5911921 0.78137541
24000 0.45984191 -2.110263 0.054489723 -1.5963146 0.78852864
25000 0.45252667 -2.0956571 0.056000245 -1.5875073 0.84453758
26000 0.45803409 -2.1065466 0.050790105 -1.5981041 0.81049387
27000 0.44003487 -2.0883517 0.067910937 -1.5807726 1.0927234
28000 0.44584549 -2.1058951 0.056979643 -1.6034415 0.78768163
29000 0.45795828 -2.1072366 0.061978441 -1.5876815 0.79292991
30000 0.45840605 -2.1082952 0.059381222 -1.5908899 0.79296775
31000 0.44428325 -2.1056246 0.057458256 -1.6042533 0.80608751
32000 0.44400772 -2.0902087 0.055402393 -1.5911686 0.87080162
33000 0.45278092 -2.0995542 0.05809088 -1.5890597 0.80731429
34000 0.45327326 -2.1074312 0.062896029 -1.5916396 0.760965
35000 0.45251215 -2.0970109 0.06161947 -1.5832564 0.79294745
36000 0.45153246 -2.1051572 0.051680924 -1.6023201 0.75156398
37000 0.44533939 -2.1132587 0.052110178 -1.6161803 0.72064244
38000 0.43603492 -2.1014378 0.059021544 -1.6067447 0.82338068
39000 0.45305143 -2.1206743 0.062277405 -1.605723 0.59873829
40000 0.45621 -2.1368527 0.05977505 -1.6212478 0.58399364
41000 0.45504283 -2.1087845 0.056355252 -1.5977657 0.72638783
42000 0.45954415 -2.1123362 0.061093331 -1.5920817 0.7278692
43000 0.44488321 -2.1045287 0.062791722 -1.5972245 0.80239905
44000 0.45308438 -2.1075497 0.068332741 -1.5865101 0.75145967
45000 0.46009725 -2.1260005 0.070770984 -1.5955156 0.5359197
46000 0.44247342 -2.1056949 0.063778231 -1.599812 0.91686532
47000 0.46014658 -2.1130249 0.063842838 -1.589419 0.77300466
48000 0.43065047 -2.1020287 0.056682583 -1.6150546 0.91245098
49000 0.44149526 -2.110763 0.057680783 -1.6119549 0.66881354
50000 0.44543439 -2.106605 0.053489379 -1.6080524 0.77190332
51000 0.45 -2.107168 0.068200411 -1.5893426 0.75668676
52000 0.45866692 -2.1107565 0.065964347 -1.5865074 0.67864114
53000 0.44511806 -2.1056953 0.050439912 -1.6105082 0.82398579
54000 0.46789903 -2.1274239 0.051727898 -1.6081869 0.58742027
55000 0.45337499 -2.088621 0.059143611 -1.5764802 0.75384459
56000 0.45 -2.1067229 0.054812602 -1.6022853 0.73490649
57000 0.45354226 -2.1130707 0.055884338 -1.6040221 0.63994344
58000 0.46204122 -2.1122608 0.056022338 -1.5945823 0.82940264
59000 0.46735154 -2.1066865 0.055854119 -1.5838703 0.78068137
60000 0.43565459 -2.1185953 0.05996701 -1.6233367 0.7448742
Loop time of 28.0199 on 4 procs for 60000 steps with 1200 atoms
Pair time (%) = 4.99807 (17.8376)
Bond time (%) = 0.346922 (1.23813)
Neigh time (%) = 0.823902 (2.94042)
Comm time (%) = 17.9394 (64.024)
Outpt time (%) = 0.266054 (0.949519)
Other time (%) = 3.6455 (13.0104)
Nlocal: 300 ave 308 max 293 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost: 217.5 ave 224 max 204 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Neighs: 2417.5 ave 2480 max 2333 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Total # of neighbors = 9670
Ave neighs/atom = 8.05833
Ave special neighs/atom = 0.5
Neighbor list builds = 4886
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
dimension 2
atom_style atomic
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 800 atoms
mass 1 1.0
velocity all create 5.0 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
dump 1 all atom 100 dump.min
thermo 100
run 1000
Memory usage per processor = 1.70423 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
200 3.3041082 -0.77000277 0 2.5299752 15.602653
300 3.3840228 -0.84859211 0 2.5312006 15.188203
400 3.3916063 -0.85694601 0 2.5304208 15.383853
500 3.3136052 -0.77935263 0 2.5301106 15.833296
600 3.3888915 -0.85213741 0 2.532518 15.162759
700 3.2123662 -0.67642106 0 2.5319297 16.310578
800 3.3016847 -0.76574936 0 2.5318082 15.639067
900 3.463125 -0.92707601 0 2.5317201 14.770608
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
Loop time of 0.349325 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.233208 (66.7597)
Neigh time (%) = 0.0645969 (18.4919)
Comm time (%) = 0.0083034 (2.37699)
Outpt time (%) = 0.0124071 (3.55173)
Other time (%) = 0.0308094 (8.8197)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 316 ave 316 max 316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7747 ave 7747 max 7747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7747
Ave neighs/atom = 9.68375
Neighbor list builds = 203
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 2.39088 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
1050 3.3134849 -2.808351 0 0.50099208 1.7334413
1100 3.3134849 -2.8586611 0 0.45068195 1.6058414
1150 3.3134849 -2.8712625 0 0.43808058 1.6049732
1200 3.3134849 -2.8785429 0 0.43080018 1.5883814
1250 3.3134849 -2.8832131 0 0.42612994 1.6155122
1300 3.3134849 -2.8882533 0 0.42108976 1.6323994
1350 3.3134849 -2.8953262 0 0.41401689 1.5991374
1365 3.3134849 -2.895477 0 0.41386606 1.5988878
Loop time of 0.546619 on 1 procs for 365 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.778347402608 -2.89547454669 -2.89547702741
Force two-norm initial, final = 1921.37 0.684479
Force max component initial, final = 298.456 0.229696
Final line search alpha, max atom move = 0.00501944 0.00115295
Iterations, force evaluations = 365 1305
Pair time (%) = 0.453398 (82.9458)
Neigh time (%) = 0.0260046 (4.75734)
Comm time (%) = 0.00704527 (1.28888)
Outpt time (%) = 0.0170665 (3.12219)
Other time (%) = 0.0431051 (7.88577)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 319 ave 319 max 319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7040 ave 7040 max 7040 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7040
Ave neighs/atom = 8.8
Neighbor list builds = 83
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
dimension 2
atom_style atomic
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 800 atoms
mass 1 1.0
velocity all create 5.0 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
dump 1 all atom 100 dump.min
thermo 100
run 1000
Memory usage per processor = 1.67966 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
200 3.3041082 -0.77000277 0 2.5299752 15.602653
300 3.3840228 -0.84859211 0 2.5312006 15.188203
400 3.3916063 -0.85694601 0 2.5304208 15.383853
500 3.3136052 -0.77935264 0 2.5301106 15.833296
600 3.3888915 -0.85213742 0 2.532518 15.162759
700 3.2123632 -0.67641807 0 2.5319297 16.310592
800 3.3016497 -0.76571656 0 2.531806 15.639198
900 3.4621454 -0.9260857 0 2.531732 14.772965
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
Loop time of 0.59776 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.0661242 (11.062)
Neigh time (%) = 0.0187531 (3.13723)
Comm time (%) = 0.398394 (66.6477)
Outpt time (%) = 0.0209535 (3.50533)
Other time (%) = 0.0935358 (15.6477)
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 170.25 ave 176 max 167 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 1936.75 ave 1963 max 1896 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 7747
Ave neighs/atom = 9.68375
Neighbor list builds = 203
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 2.36658 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
1050 3.2803075 -2.8198371 0 0.45636995 1.6553949
1100 3.2803075 -2.8554989 0 0.42070813 1.6571551
1150 3.2803075 -2.8646695 0 0.41153758 1.7045388
1200 3.2803075 -2.8688213 0 0.40738582 1.6922085
1250 3.2803075 -2.8764988 0 0.39970826 1.6948532
1300 3.2803075 -2.8776606 0 0.39854651 1.6821387
1350 3.2803075 -2.8789379 0 0.39726915 1.6715024
1365 3.2803075 -2.879076 0 0.3971311 1.66923
Loop time of 1.00655 on 4 procs for 365 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.744659361981 -2.87907436106 -2.8790759758
Force two-norm initial, final = 2006.88 0.477401
Force max component initial, final = 395.193 0.0879763
Final line search alpha, max atom move = 0.00334856 0.000294593
Iterations, force evaluations = 365 1437
Pair time (%) = 0.141449 (14.0529)
Neigh time (%) = 0.00708711 (0.704098)
Comm time (%) = 0.485519 (48.2359)
Outpt time (%) = 0.022885 (2.2736)
Other time (%) = 0.349611 (34.7336)
Nlocal: 200 ave 204 max 194 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost: 171.75 ave 173 max 170 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 1762.75 ave 1797 max 1711 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 7051
Ave neighs/atom = 8.81375
Neighbor list builds = 78
Dangerous builds = 0

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LAMMPS (5 Jun 2010)
# lj test of msst shock dynamics.
# Energy in eV, time in ps, distance in angstroms.
units metal
boundary p p p
atom_style atomic
timestep 1e-03
lattice fcc 5.3589
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
## Specify the box as a given number of unit cells.
region box1 block 0 18 0 18 0 18 units lattice
## Instantiate the system.
create_box 1 box1
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
1 by 1 by 1 processor grid
create_atoms 1 region box1
Created 23328 atoms
mass 1 40.00
# Initial velocities correspond to around 300K.
velocity all create 600.0 9999
pair_style lj/cut 10
pair_coeff 1 1 0.01032 3.405
timestep 2e-3
# Equilibrate the system.
fix 2 all nve
thermo 10
run 1000
Memory usage per processor = 15.4147 Mbytes
Step Temp E_pair E_mol TotEng Press
0 600 -1943.9014 0 -134.75058 992.06384
10 586.44651 -1917.3971 0 -149.11346 1306.17
20 539.94305 -1778.786 0 -150.72199 2492.7873
30 449.49509 -1506.4706 0 -151.12989 4667.6248
40 331.86049 -1151.7344 0 -151.09164 7379.764
50 258.27083 -929.8024 0 -151.05092 9103.558
60 256.1869 -923.58742 0 -151.1195 9252.9158
70 281.76061 -1000.7367 0 -151.1576 8739.2518
80 300.28534 -1056.589 0 -151.15321 8324.8812
90 305.83368 -1073.3097 0 -151.14426 8175.2478
100 304.06857 -1067.9843 0 -151.14112 8191.234
110 300.20791 -1056.347 0 -151.14463 8264.2187
120 297.28095 -1047.5429 0 -151.16607 8325.1027
130 296.76486 -1045.9992 0 -151.17855 8338.1448
140 298.17717 -1050.2797 0 -151.20059 8309.8374
150 300.24426 -1056.5485 0 -151.23656 8265.5288
160 302.20234 -1062.471 0 -151.255 8222.1904
170 303.2636 -1065.7103 0 -151.29432 8196.7033
180 302.90213 -1064.6397 0 -151.31362 8199.8676
190 302.52299 -1063.4963 0 -151.31342 8203.6321
200 303.33158 -1065.9301 0 -151.3091 8183.8028
210 304.81575 -1070.4258 0 -151.32967 8150.9149
220 305.5105 -1072.5442 0 -151.35326 8134.8914
230 304.99141 -1070.9737 0 -151.34789 8144.4287
240 304.12967 -1068.3844 0 -151.35703 8160.9496
250 304.41682 -1069.2768 0 -151.38357 8154.0041
260 305.33706 -1072.0592 0 -151.39126 8134.1303
270 305.66472 -1073.0659 0 -151.40993 8126.2622
280 305.62429 -1072.9373 0 -151.4032 8126.1813
290 305.90793 -1073.7951 0 -151.40582 8119.4286
300 306.61323 -1075.9199 0 -151.4039 8103.8098
310 307.63779 -1079.025 0 -151.41973 8082.0498
320 308.10125 -1080.4161 0 -151.4134 8072.8292
330 306.99205 -1077.0807 0 -151.42249 8096.5299
340 305.03278 -1071.1777 0 -151.42718 8138.4209
350 303.74562 -1067.3044 0 -151.43504 8166.7472
360 303.72445 -1067.2551 0 -151.44951 8168.4239
370 304.31295 -1069.0565 0 -151.47649 8156.3315
380 305.16264 -1071.6183 0 -151.4762 8138.7545
390 305.64536 -1073.0876 0 -151.49003 8129.0637
400 305.50236 -1072.658 0 -151.4916 8132.8376
410 305.07268 -1071.3598 0 -151.48893 8143.1346
420 304.66477 -1070.143 0 -151.50213 8153.3132
430 304.63122 -1070.0461 0 -151.50643 8156.2662
440 304.35301 -1069.2246 0 -151.52373 8163.5114
450 303.72584 -1067.3334 0 -151.52359 8176.4057
460 303.70668 -1067.2753 0 -151.52325 8175.5595
470 304.6973 -1070.2655 0 -151.52655 8154.0531
480 305.08735 -1071.4375 0 -151.52243 8145.5047
490 304.39108 -1069.3375 0 -151.52189 8161.0395
500 303.1554 -1065.6155 0 -151.52576 8189.7583
510 301.92494 -1061.892 0 -151.51244 8219.8782
520 300.48861 -1057.5754 0 -151.52674 8253.8336
530 299.23139 -1053.7901 0 -151.53226 8282.9423
540 298.64807 -1052.0349 0 -151.5359 8296.9369
550 298.7372 -1052.3145 0 -151.54677 8296.2481
560 299.12625 -1053.489 0 -151.54816 8289.005
570 299.44341 -1054.4532 0 -151.55603 8283.0917
580 299.57918 -1054.8723 0 -151.56575 8281.1002
590 299.56421 -1054.8221 0 -151.5607 8282.627
600 299.09883 -1053.4167 0 -151.5585 8292.9046
610 298.8445 -1052.6589 0 -151.56763 8298.2384
620 299.21626 -1053.7861 0 -151.5739 8290.1537
630 299.86489 -1055.7467 0 -151.57872 8275.6743
640 300.45158 -1057.5239 0 -151.5868 8262.0101
650 300.84952 -1058.7214 0 -151.58446 8252.2655
660 300.9062 -1058.8972 0 -151.58935 8249.6891
670 300.77566 -1058.5071 0 -151.59283 8251.4889
680 300.74074 -1058.4056 0 -151.59665 8252.5047
690 300.56882 -1057.8878 0 -151.59727 8257.6709
700 300.09632 -1056.4762 0 -151.61031 8269.9468
710 299.27525 -1054.0033 0 -151.61314 8289.07
720 298.57352 -1051.8949 0 -151.62065 8304.0668
730 298.82154 -1052.6406 0 -151.61851 8298.0427
740 299.88068 -1055.8514 0 -151.63574 8274.9215
750 300.44007 -1057.5323 0 -151.62999 8262.9094
760 299.69502 -1055.2803 0 -151.62449 8279.0504
770 298.62058 -1052.0354 0 -151.61928 8303.9689
780 297.74499 -1049.4153 0 -151.63926 8326.1377
790 296.63954 -1046.0742 0 -151.6314 8352.9925
800 295.82746 -1043.6211 0 -151.62693 8373.4612
810 295.39187 -1042.293 0 -151.61226 8385.7085
820 294.86977 -1040.7202 0 -151.61368 8399.0848
830 294.00115 -1038.102 0 -151.61465 8418.9055
840 293.19363 -1035.679 0 -151.62644 8436.8966
850 292.67341 -1034.1085 0 -151.62462 8448.3829
860 292.73342 -1034.2874 0 -151.62257 8447.7236
870 293.25553 -1035.8682 0 -151.62901 8437.6756
880 293.55831 -1036.7868 0 -151.63474 8432.0117
890 293.42053 -1036.3602 0 -151.62351 8435.1915
900 293.24205 -1035.8326 0 -151.63413 8438.9332
910 293.18852 -1035.6841 0 -151.64699 8439.6262
920 293.23476 -1035.8201 0 -151.64358 8437.7317
930 293.45621 -1036.4886 0 -151.64433 8432.1962
940 293.78115 -1037.4811 0 -151.65705 8425.0485
950 294.13827 -1038.5781 0 -151.67722 8418.219
960 294.10999 -1038.4975 0 -151.68193 8420.0236
970 293.93236 -1037.9588 0 -151.67881 8425.4656
980 293.78388 -1037.5264 0 -151.69418 8430.5527
990 293.19991 -1035.7647 0 -151.6933 8444.2749
1000 292.49375 -1033.6226 0 -151.68042 8460.2718
Loop time of 84.7038 on 1 procs for 1000 steps with 23328 atoms
Pair time (%) = 79.2527 (93.5645)
Neigh time (%) = 3.03626 (3.58456)
Comm time (%) = 0.582074 (0.687187)
Outpt time (%) = 0.164439 (0.194134)
Other time (%) = 1.66833 (1.9696)
Nlocal: 23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 22121 ave 22121 max 22121 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.16805e+06 ave 2.16805e+06 max 2.16805e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2168048
Ave neighs/atom = 92.9376
Neighbor list builds = 22
Dangerous builds = 0
unfix 2
# MSST fix
fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
MSST parameters
Shock in z direction
The cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
The shock velocity = 2.80000e+01
The artificial viscosity (units of mass/length/time) = 3.00000e+02
Initial pressure calculated on first step
Initial volume calculated on first step
Initial energy calculated on first step
End of MSST parameters
# this is needed to make etotal equal the MSST conserved quantity
fix_modify msst energy yes
variable dhug equal f_msst[1]
variable dray equal f_msst[2]
variable lgr_vel equal f_msst[3]
variable lgr_pos equal f_msst[4]
thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
run 6000
v0 calculated to be 8.97521e+05
p0 calculated to be 8.45221e+03
e0 calculated to be -1.51680e+02
initial strain rate of -3.02847e+00 established by reducing temperature by factor of 1.00000e-02
Memory usage per processor = 15.4212 Mbytes
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
1000 289.56881 873.12276 -1024.8032 96.4602 96.4602 96.4602 8409.335 8498.2456 8441.7476 -151.68042 1.4624687 -10.459848 0 0 8.8194218
1010 289.38237 872.56059 -1024.3048 96.4602 96.4602 96.400555 8462.7959 8544.2028 8501.4625 -151.74421 1.3848307 -34.437259 0.017313522 -0.55980867 5.3511703
1020 290.11024 874.75531 -1026.5645 96.4602 96.4602 96.3427 8497.3645 8558.0792 8547.8633 -151.80917 1.3121471 -69.216101 0.034107251 -1.1192768 1.9839523
1030 291.9011 880.15521 -1032.0218 96.4602 96.4602 96.28654 8507.2052 8543.4523 8576.8089 -151.8666 1.2421497 -119.07239 0.050409092 -1.6784146 -1.2824468
1040 293.3448 884.50832 -1036.4338 96.4602 96.4602 96.231968 8517.4059 8532.723 8618.4034 -151.92548 1.1780206 -154.05232 0.066250122 -2.2372314 -4.4541078
1050 293.53978 885.09623 -1037.0536 96.4602 96.4602 96.178894 8549.7561 8552.1406 8681.2552 -151.95741 1.1157821 -165.67145 0.081656011 -2.7957362 -7.5434695
1060 293.41254 884.71258 -1036.7332 96.4602 96.4602 96.127258 8589.2024 8591.539 8734.7103 -152.0206 1.0611978 -184.67149 0.096644898 -3.3539376 -10.556493
1070 293.75188 885.73578 -1037.8062 96.4602 96.4602 96.07699 8627.2131 8626.7244 8763.8109 -152.07038 1.0041204 -226.10503 0.11123638 -3.9118435 -13.491524
1080 294.32421 887.46149 -1039.5675 96.4602 96.4602 96.028002 8667.1296 8655.7129 8782.3743 -152.10597 0.94617751 -276.28015 0.12545638 -4.4694618 -16.348779
1090 294.1599 886.96604 -1039.115 96.4602 96.4602 95.980198 8725.9117 8697.8796 8812.962 -152.14892 0.89502874 -312.76966 0.13933273 -5.0267995 -19.135151
1100 293.19351 884.05215 -1036.2363 96.4602 96.4602 95.933498 8810.3022 8754.3476 8850.9986 -152.18411 0.84701644 -340.26101 0.15288857 -5.5838632 -21.859274
1110 292.53722 882.07325 -1034.3032 96.4602 96.4602 95.887834 8886.5267 8810.51 8876.0813 -152.22996 0.79998678 -379.25272 0.16614372 -6.1406591 -24.524763
1120 292.77415 882.78768 -1035.0513 96.4602 96.4602 95.843128 8935.5542 8849.7697 8888.1525 -152.26366 0.74977072 -429.91166 0.17912078 -6.6971931 -27.132382
1130 293.11619 883.81901 -1036.1236 96.4602 96.4602 95.799294 8976.7525 8873.3295 8913.926 -152.30463 0.70699147 -465.64489 0.19184473 -7.2534703 -29.68792
1140 293.49108 884.94939 -1037.3024 96.4602 96.4602 95.756261 9011.8015 8895.5483 8942.7405 -152.35301 0.6681877 -497.21186 0.20433591 -7.8094956 -32.199165
1150 294.53131 888.08595 -1040.4695 96.4602 96.4602 95.713967 9024.4691 8913.3474 8956.7057 -152.38352 0.62314887 -542.59252 0.21661286 -8.3652735 -34.667829
1160 295.69023 891.58039 -1044.0136 96.4602 96.4602 95.672337 9020.5382 8928.8289 8980.2319 -152.43323 0.58637454 -577.47976 0.22869692 -8.9208081 -37.097543
1170 296.09626 892.80467 -1045.3032 96.4602 96.4602 95.631313 9020.01 8956.7856 9031.2963 -152.49848 0.56401372 -583.97998 0.24060537 -9.4761028 -39.497179
1180 296.00378 892.52582 -1045.061 96.4602 96.4602 95.590866 9022.5235 8999.9722 9094.0605 -152.53517 0.54281913 -577.97008 0.2523462 -10.031161 -41.873513
1190 295.50801 891.03094 -1043.6079 96.4602 96.4602 95.550984 9039.8415 9056.7373 9152.8537 -152.57696 0.52211858 -575.13776 0.26392291 -10.585987 -44.227327
1200 294.66177 888.4793 -1041.0859 96.4602 96.4602 95.511655 9073.8613 9110.7292 9217.9396 -152.60663 0.50344197 -565.23642 0.275339 -11.140582 -46.559374
1210 294.26532 887.28391 -1039.9166 96.4602 96.4602 95.472873 9110.2417 9149.0132 9265.3646 -152.63264 0.47721247 -572.2301 0.28659665 -11.694952 -48.869437
1220 295.24838 890.24809 -1042.9115 96.4602 96.4602 95.434608 9128.8692 9155.1543 9273.8519 -152.66343 0.43449721 -617.43404 0.29770381 -12.249097 -51.151684
1230 297.0018 895.53509 -1048.2378 96.4602 96.4602 95.396797 9122.5194 9135.539 9283.0884 -152.70274 0.39474859 -661.25244 0.30867934 -12.803022 -53.405397
1240 298.27467 899.37311 -1052.1057 96.4602 96.4602 95.359377 9112.9053 9123.3642 9319.8097 -152.73258 0.36839597 -677.03833 0.31954155 -13.356729 -55.638634
1250 298.02513 898.62068 -1051.3839 96.4602 96.4602 95.322317 9138.3249 9143.9909 9386.8124 -152.76321 0.35905374 -662.03741 0.33029922 -13.91022 -57.859485
1260 296.37707 893.65138 -1046.445 96.4602 96.4602 95.285623 9198.9761 9195.6655 9475.6501 -152.79362 0.36237772 -624.68664 0.3409504 -14.463496 -60.073546
1270 295.27958 890.34218 -1043.1647 96.4602 96.4602 95.249326 9248.5862 9246.3758 9541.2889 -152.82254 0.35310989 -609.98004 0.35148679 -15.016561 -62.278727
1280 295.81105 891.94468 -1044.8251 96.4602 96.4602 95.213426 9259.3931 9278.601 9559.2236 -152.88044 0.32175715 -642.41839 0.36190753 -15.569417 -64.466322
1290 296.69791 894.61879 -1047.5364 96.4602 96.4602 95.177876 9262.4377 9317.2643 9550.32 -152.91762 0.27175459 -701.20396 0.37222666 -16.122065 -66.631135
1300 297.29011 896.40442 -1049.3507 96.4602 96.4602 95.142599 9273.0497 9365.092 9538.9537 -152.94624 0.21945833 -762.07009 0.38246676 -16.674508 -68.77574
1310 298.60598 900.37209 -1053.3577 96.4602 96.4602 95.107513 9273.8386 9384.2349 9524.3454 -152.98562 0.16731955 -825.90992 0.39265134 -17.226746 -70.905095
1320 299.51804 903.12218 -1056.1448 96.4602 96.4602 95.07254 9298.3232 9389.2326 9530.1808 -153.0226 0.12845546 -869.14837 0.4028033 -17.778781 -73.025548
1330 298.71859 900.71164 -1053.7687 96.4602 96.4602 95.037626 9367.8397 9419.2995 9576.2379 -153.05705 0.11614647 -872.08048 0.41293776 -18.330614 -75.147516
1340 297.28018 896.37449 -1049.4565 96.4602 96.4602 95.002765 9446.3839 9475.9828 9630.0214 -153.08205 0.10753993 -867.21348 0.42305716 -18.882244 -77.277005
1350 296.72169 894.69049 -1047.8047 96.4602 96.4602 94.967957 9493.8927 9534.5473 9658.9539 -153.11418 0.082763812 -887.1232 0.43316121 -19.433671 -79.411566
1360 297.16031 896.01305 -1049.17 96.4602 96.4602 94.933177 9508.3679 9573.4185 9675.3942 -153.15698 0.050906686 -919.48392 0.44325672 -19.984897 -81.548412
1370 298.09959 898.8452 -1052.0272 96.4602 96.4602 94.89839 9506.9307 9593.7102 9691.0565 -153.18198 0.015480874 -952.63416 0.45335463 -20.535921 -83.689199
1380 299.25669 902.33417 -1055.5583 96.4602 96.4602 94.863555 9510.4107 9600.0865 9699.2514 -153.22417 -0.022825764 -993.31937 0.46346653 -21.086743 -85.835639
1390 299.7586 903.84754 -1057.1053 96.4602 96.4602 94.828627 9538.8904 9607.7722 9719.5049 -153.25777 -0.053444976 -1022.0756 0.47360522 -21.637362 -87.990784
1400 299.57382 903.29037 -1056.5792 96.4602 96.4602 94.793576 9582.3491 9627.9275 9753.1517 -153.28886 -0.074336308 -1037.6109 0.48377958 -22.187778 -90.160165
1410 300.10162 904.88182 -1058.2073 96.4602 96.4602 94.758384 9609.2363 9639.803 9768.6925 -153.3255 -0.1092482 -1071.4498 0.49399482 -22.73799 -92.344489
1420 301.18972 908.16274 -1061.5071 96.4602 96.4602 94.723017 9614.0388 9655.2174 9770.2934 -153.34438 -0.15889222 -1119.4752 0.50426106 -23.287997 -94.54205
1430 302.03168 910.70145 -1064.0773 96.4602 96.4602 94.687426 9605.5182 9681.3219 9793.4051 -153.3758 -0.1889039 -1146.3031 0.51459212 -23.837799 -96.756639
1440 301.87516 910.22951 -1063.6506 96.4602 96.4602 94.65159 9616.3204 9719.1102 9850.1168 -153.42105 -0.18864037 -1139.8761 0.52499458 -24.387392 -98.996764
1450 301.4472 908.93909 -1062.3857 96.4602 96.4602 94.615517 9659.3036 9760.5951 9889.3713 -153.44665 -0.2075854 -1151.2376 0.53546556 -24.936777 -101.26396
1460 301.83857 910.11916 -1063.6049 96.4602 96.4602 94.579202 9703.2086 9780.5542 9898.46 -153.48579 -0.2516385 -1193.1059 0.54600708 -25.485952 -103.55253
1470 302.94164 913.4452 -1066.9755 96.4602 96.4602 94.542604 9739.7248 9767.3448 9903.6031 -153.53032 -0.29905104 -1239.315 0.55663039 -26.034915 -105.86172
1480 304.17998 917.17912 -1070.7239 96.4602 96.4602 94.50568 9787.7746 9732.3729 9911.6653 -153.54477 -0.34959668 -1283.064 0.56734865 -26.583665 -108.19483
1490 305.00276 919.66 -1073.2368 96.4602 96.4602 94.468388 9842.3808 9703.6277 9933.8888 -153.57675 -0.38483096 -1313.1669 0.57817346 -27.132199 -110.55635
1500 305.05101 919.80548 -1073.4252 96.4602 96.4602 94.430706 9898.701 9708.6005 9969.1025 -153.61969 -0.4068704 -1330.8282 0.58911178 -27.680516 -112.95151
1510 305.16946 920.16264 -1073.8279 96.4602 96.4602 94.392623 9930.6717 9729.1893 10009.939 -153.66524 -0.42404937 -1343.4283 0.60016625 -28.228612 -115.3829
1520 305.75084 921.91566 -1075.6046 96.4602 96.4602 94.354139 9932.7672 9745.7982 10057.557 -153.68899 -0.43921873 -1349.8104 0.6113373 -28.776486 -117.85244
1530 306.2771 923.50245 -1077.228 96.4602 96.4602 94.315256 9934.4272 9778.8535 10093.976 -153.72555 -0.46477482 -1367.9502 0.62262398 -29.324135 -120.35979
1540 306.44994 924.02361 -1077.7915 96.4602 96.4602 94.275966 9954.7264 9833.5429 10115.48 -153.76794 -0.50589851 -1401.5764 0.63402884 -29.871558 -122.90244
1550 306.20135 923.27406 -1077.0782 96.4602 96.4602 94.236244 10002.124 9895.0278 10134.326 -153.80414 -0.55202728 -1438.4678 0.64555927 -30.41875 -125.48018
1560 305.61852 921.51668 -1075.3532 96.4602 96.4602 94.19606 10059.755 9960.3434 10164.084 -153.83648 -0.58840583 -1465.0943 0.65722351 -30.965711 -128.09625
1570 305.33025 920.64746 -1074.5235 96.4602 96.4602 94.1554 10096.433 10018.276 10207.52 -153.87608 -0.61008138 -1478.712 0.66902627 -31.512437 -130.75523
1580 305.26841 920.46102 -1074.3808 96.4602 96.4602 94.114261 10116.645 10072.623 10259.297 -153.91979 -0.6232429 -1484.6602 0.68096794 -32.058925 -133.46005
1590 304.73163 918.84247 -1072.7986 96.4602 96.4602 94.072651 10147.07 10140.694 10315.392 -153.95617 -0.63420369 -1486.9497 0.69304606 -32.605173 -136.21218
1600 304.53704 918.25575 -1072.2411 96.4602 96.4602 94.030582 10183.967 10198.289 10351.278 -153.9853 -0.67112333 -1510.0936 0.7052577 -33.151178 -139.00974
1610 306.00114 922.67036 -1076.7088 96.4602 96.4602 93.988038 10195.194 10220.735 10343.458 -154.03841 -0.75667867 -1577.6113 0.71760733 -33.696938 -141.84559
1620 307.71589 927.84078 -1081.9265 96.4602 96.4602 93.944958 10196.404 10233.114 10340.541 -154.08572 -0.83874685 -1640.9758 0.73011224 -34.242448 -144.71768
1630 308.06011 928.87868 -1083.0116 96.4602 96.4602 93.901291 10227.484 10248.109 10393.274 -154.13296 -0.85528202 -1649.514 0.74278758 -34.787707 -147.63931
1640 307.81545 928.14097 -1082.3018 96.4602 96.4602 93.857043 10277.32 10261.296 10471.567 -154.16087 -0.84556475 -1633.3093 0.7556317 -35.33271 -150.62178
1650 307.83696 928.20584 -1082.4014 96.4602 96.4602 93.812248 10320.765 10287.132 10531.214 -154.19561 -0.86001812 -1636.5183 0.76863481 -35.877455 -153.66381
1660 308.32163 929.66723 -1083.9122 96.4602 96.4602 93.766918 10352.873 10318.793 10569.91 -154.24496 -0.9004291 -1661.4276 0.78179293 -36.421937 -156.75818
1670 308.66561 930.70442 -1084.9785 96.4602 96.4602 93.721045 10395.246 10341.525 10617.03 -154.27413 -0.93508304 -1678.674 0.79510852 -36.966155 -159.90487
1680 309.154 932.17703 -1086.5063 96.4602 96.4602 93.674626 10436.934 10368.651 10653.227 -154.32926 -0.9818464 -1707.6124 0.80858306 -37.510105 -163.10514
1690 309.76188 934.00994 -1088.3857 96.4602 96.4602 93.627641 10467.42 10417.41 10674.016 -154.37572 -1.0525844 -1752.7504 0.82222151 -38.053784 -166.35574
1700 309.86768 934.32895 -1088.7578 96.4602 96.4602 93.580061 10505.653 10468.843 10716.83 -154.42886 -1.0941607 -1776.6995 0.83603282 -38.597188 -169.66013
1710 309.37227 932.83517 -1087.3203 96.4602 96.4602 93.531878 10567.522 10500.469 10793.644 -154.48512 -1.0902843 -1767.494 0.85001916 -39.140314 -173.02813
1720 309.21453 932.35955 -1086.8887 96.4602 96.4602 93.483118 10626.299 10521.319 10863.015 -154.52914 -1.1012822 -1766.5412 0.86417284 -39.683158 -176.46307
1730 310.59195 936.51281 -1091.0828 96.4602 96.4602 93.433799 10645.161 10528.649 10891.019 -154.57 -1.1741737 -1807.741 0.87848914 -40.225717 -179.95575
1740 312.2205 941.42329 -1096.0421 96.4602 96.4602 93.383892 10643.717 10553.236 10907.196 -154.61881 -1.2650574 -1861.5918 0.89297588 -40.767988 -183.50028
1750 313.49861 945.27713 -1099.9345 96.4602 96.4602 93.333355 10641.541 10598.099 10930.405 -154.65737 -1.3496053 -1909.2949 0.9076455 -41.309968 -187.10034
1760 313.91512 946.533 -1101.2377 96.4602 96.4602 93.282153 10668.79 10656.699 10970.057 -154.70469 -1.4104718 -1941.4877 0.92250812 -41.851652 -190.76237
1770 313.34476 944.81321 -1099.5658 96.4602 96.4602 93.23027 10729.256 10735.151 11022.883 -154.75254 -1.4538277 -1961.4619 0.93756853 -42.393036 -194.49318
1780 312.83388 943.27281 -1098.0784 96.4602 96.4602 93.177702 10785.204 10821.819 11070.594 -154.80562 -1.5070569 -1987.5128 0.95282767 -42.934117 -198.29474
1790 313.33781 944.79226 -1099.6449 96.4602 96.4602 93.124441 10822.671 10876.484 11104.822 -154.85268 -1.5854423 -2028.0196 0.9682881 -43.474891 -202.16537
1800 314.6842 948.85198 -1103.7592 96.4602 96.4602 93.07046 10847.574 10908.511 11120.99 -154.90723 -1.6944816 -2087.5956 0.98395742 -44.015353 -206.10211
1810 315.42092 951.07337 -1106.0373 96.4602 96.4602 93.015716 10883.956 10955.035 11150.299 -154.96394 -1.7847326 -2135.1018 0.99984821 -44.5555 -210.1076
1820 316.11452 953.16474 -1108.1774 96.4602 96.4602 92.960179 10913.757 10995.71 11200.388 -155.01264 -1.8452656 -2162.9405 1.0159693 -45.095326 -214.1916
1830 317.237 956.54931 -1111.6145 96.4602 96.4602 92.903839 10924.764 11038.933 11247.596 -155.06524 -1.9134981 -2194.7873 1.0323234 -45.634827 -218.35827
1840 317.76726 958.14818 -1113.2726 96.4602 96.4602 92.846686 10950.66 11101.518 11304.12 -155.12442 -1.9680812 -2218.4579 1.0489133 -46.173998 -222.60899
1850 317.86651 958.44745 -1113.6314 96.4602 96.4602 92.788721 10991.11 11166.34 11376.502 -155.18394 -1.9986967 -2227.4112 1.0657392 -46.712835 -226.95009
1860 318.29009 959.72464 -1114.9774 96.4602 96.4602 92.729957 11032.895 11214.716 11447.29 -155.25279 -2.0341699 -2239.0789 1.0827969 -47.251333 -231.38308
1870 318.48988 960.32707 -1115.6382 96.4602 96.4602 92.670409 11080.021 11257.933 11532.76 -155.31114 -2.0484982 -2237.1646 1.1000821 -47.789487 -235.90921
1880 318.61848 960.71483 -1116.0833 96.4602 96.4602 92.610107 11119.578 11298.506 11634.894 -155.36849 -2.0362338 -2219.6442 1.1175864 -48.327294 -240.53382
1890 319.18456 962.42169 -1117.8592 96.4602 96.4602 92.549091 11167.729 11333.624 11710.179 -155.4375 -2.0754036 -2229.9749 1.1352977 -48.864747 -245.25293
1900 320.14318 965.31217 -1120.814 96.4602 96.4602 92.487373 11237.812 11367.41 11744.357 -155.50183 -2.1961348 -2282.3986 1.1532131 -49.401845 -250.053
1910 321.25514 968.66501 -1124.2303 96.4602 96.4602 92.424914 11317.454 11409.303 11756.28 -155.56533 -2.3630201 -2358.1151 1.1713433 -49.938581 -254.9255
1920 321.5159 969.45128 -1125.0695 96.4602 96.4602 92.361656 11405.256 11478.728 11790.097 -155.61826 -2.4928843 -2413.0606 1.1897056 -50.474953 -259.87603
1930 321.50092 969.4061 -1125.084 96.4602 96.4602 92.29756 11486.396 11547.997 11852.174 -155.67786 -2.5701697 -2440.9215 1.2083111 -51.010955 -264.91949
1940 322.14642 971.35245 -1127.0747 96.4602 96.4602 92.232618 11546.188 11606.378 11907.523 -155.72227 -2.6679803 -2476.6971 1.2271622 -51.546581 -270.06208
1950 323.60896 975.76236 -1131.5398 96.4602 96.4602 92.166813 11593.48 11654.939 11934.787 -155.77742 -2.825581 -2541.7681 1.2462636 -52.081828 -275.29783
1960 325.00396 979.96866 -1135.8074 96.4602 96.4602 92.1001 11642.874 11715.893 11953.703 -155.83872 -3.00405 -2616.461 1.2656287 -52.616691 -280.62417
1970 325.96001 982.85137 -1138.7714 96.4602 96.4602 92.032423 11701.197 11782.669 11990.834 -155.92001 -3.1458436 -2674.2918 1.2852735 -53.151162 -286.04801
1980 326.57814 984.7152 -1140.7088 96.4602 96.4602 91.963749 11763.34 11838.643 12064.26 -155.99363 -3.2169404 -2697.2282 1.305208 -53.685238 -291.58565
1990 326.76193 985.26937 -1141.318 96.4602 96.4602 91.894083 11834.619 11889.141 12170.008 -156.0486 -3.2264603 -2689.2338 1.3254305 -54.218912 -297.25044
2000 325.92146 982.73514 -1138.8703 96.4602 96.4602 91.823468 11921.171 11956.471 12313.415 -156.13517 -3.1532645 -2644.9101 1.3459281 -54.752178 -303.0549
2010 325.3176 980.91436 -1137.1185 96.4602 96.4602 91.751988 11992.832 12023.602 12459.904 -156.20414 -3.0813828 -2598.7208 1.3666771 -55.285032 -309.0032
2020 326.03494 983.07732 -1139.3754 96.4602 96.4602 91.679719 12036.843 12087.97 12553.065 -156.29812 -3.1310205 -2606.9643 1.3876548 -55.817468 -315.07808
2030 327.32301 986.96117 -1143.3219 96.4602 96.4602 91.606681 12085.471 12153.097 12603.762 -156.36069 -3.2878937 -2658.7515 1.4088559 -56.349482 -321.25599
2040 328.93193 991.81247 -1148.2331 96.4602 96.4602 91.532844 12137.047 12204.34 12645.535 -156.42067 -3.470833 -2720.5857 1.4302892 -56.88107 -327.53137
2050 331.39927 999.25211 -1155.7595 96.4602 96.4602 91.458158 12174.596 12239.462 12667.637 -156.5074 -3.7011161 -2803.2804 1.4519686 -57.412226 -333.90326
2060 333.34357 1005.1147 -1161.6881 96.4602 96.4602 91.382559 12218.587 12294.336 12704.366 -156.57344 -3.9048849 -2872.6295 1.473913 -57.942945 -340.37584
2070 333.88752 1006.7548 -1163.3959 96.4602 96.4602 91.306 12293.776 12373.736 12783.262 -156.64106 -4.0112224 -2901.1595 1.4961363 -58.473223 -346.96879
2080 334.17083 1007.6091 -1164.3511 96.4602 96.4602 91.228476 12376.601 12449.448 12882.651 -156.74207 -4.0674233 -2910.5481 1.5186394 -59.003053 -353.69883
2090 334.7933 1009.486 -1166.2945 96.4602 96.4602 91.150009 12454.679 12522.872 12972.056 -156.80856 -4.160673 -2931.2467 1.5414166 -59.532431 -360.56734
2100 335.81735 1012.5737 -1169.4765 96.4602 96.4602 91.070603 12532.853 12603.21 13030.445 -156.9028 -4.3348051 -2984.2779 1.5644662 -60.061349 -367.56535
2110 337.2867 1017.0042 -1173.9887 96.4602 96.4602 90.990229 12604.789 12682.42 13070.254 -156.98446 -4.5653334 -3057.2475 1.5877968 -60.589804 -374.68321
2120 338.76043 1021.4479 -1178.5153 96.4602 96.4602 90.908839 12666.358 12753.68 13132.661 -157.06748 -4.7426674 -3109.0443 1.6114223 -61.117788 -381.92813
2130 339.94978 1025.034 -1182.1773 96.4602 96.4602 90.826407 12721.8 12825.383 13226.65 -157.14327 -4.8438584 -3130.7204 1.6353501 -61.645297 -389.31825
2140 340.97456 1028.124 -1185.3408 96.4602 96.4602 90.742944 12767.047 12903.849 13343.69 -157.21673 -4.8899571 -3130.7942 1.6595775 -62.172324 -396.8667
2150 341.69349 1030.2918 -1187.6083 96.4602 96.4602 90.658484 12825.651 12983.797 13470.557 -157.31653 -4.911849 -3122.438 1.6840941 -62.698863 -404.58123
2160 342.73053 1033.4187 -1190.8314 96.4602 96.4602 90.573066 12921.037 13056.812 13548.953 -157.41273 -5.0769615 -3163.8976 1.7088887 -63.224909 -412.45079
2170 344.48679 1038.7143 -1196.1959 96.4602 96.4602 90.486673 13028.208 13135.965 13565.107 -157.48161 -5.429741 -3268.9674 1.7339664 -63.750456 -420.44655
2180 346.33339 1044.2822 -1201.859 96.4602 96.4602 90.399222 13116.193 13229.739 13584.503 -157.57678 -5.7761012 -3372.2802 1.7593513 -64.275498 -428.56274
2190 347.68173 1048.3478 -1206.0033 96.4602 96.4602 90.310631 13214.86 13318.251 13640.158 -157.65549 -6.0276227 -3440.9346 1.7850672 -64.800029 -436.82091
2200 348.32687 1050.2931 -1208.0347 96.4602 96.4602 90.220858 13333.384 13401.254 13738.998 -157.7416 -6.1588281 -3468.0597 1.811126 -65.324041 -445.24791
2210 348.70174 1051.4234 -1209.2511 96.4602 96.4602 90.129912 13464.108 13479.944 13860.951 -157.82765 -6.2296223 -3473.7197 1.8375254 -65.847529 -453.86289
2220 348.97517 1052.2479 -1210.1776 96.4602 96.4602 90.037826 13596.604 13562.902 13993.819 -157.92978 -6.2733135 -3470.0646 1.8642556 -66.370485 -462.67269
2230 349.4749 1053.7547 -1211.7767 96.4602 96.4602 89.944642 13707.913 13671.536 14113.788 -158.02202 -6.3672766 -3480.8471 1.8913045 -66.892903 -471.67477
2240 350.40302 1056.5532 -1214.6869 96.4602 96.4602 89.850388 13803.651 13778.461 14225.796 -158.13374 -6.4913052 -3501.0943 1.9186642 -67.414776 -480.86026
2250 351.29347 1059.2381 -1217.4858 96.4602 96.4602 89.75508 13899.931 13879.29 14347.234 -158.24765 -6.5935074 -3513.3893 1.9463297 -67.936099 -490.23099
2260 352.06965 1061.5785 -1219.9037 96.4602 96.4602 89.658739 13994.505 14005.236 14456.431 -158.32518 -6.7498584 -3539.3756 1.9742953 -68.456865 -499.78614
2270 353.05894 1064.5615 -1222.9747 96.4602 96.4602 89.561373 14088.78 14118.945 14569.91 -158.41329 -6.898764 -3562.5176 2.0025582 -68.977069 -509.52231
2280 354.58419 1069.1605 -1227.6783 96.4602 96.4602 89.462992 14164.707 14212.381 14696.795 -158.51782 -7.0090059 -3573.6767 2.0311156 -69.496704 -519.44641
2290 355.37684 1071.5505 -1230.1652 96.4602 96.4602 89.363622 14255.15 14335.752 14836.729 -158.61468 -7.0851348 -3573.1759 2.0599603 -70.015765 -529.56542
2300 355.95878 1073.3052 -1232.031 96.4602 96.4602 89.263296 14375.5 14465.609 14963.968 -158.72573 -7.2109128 -3586.7109 2.0890824 -70.534246 -539.87852
2310 357.40612 1077.6693 -1236.4772 96.4602 96.4602 89.162033 14481.067 14584.903 15068.437 -158.80789 -7.4285967 -3624.3322 2.1184767 -71.052141 -550.37266
2320 359.50937 1084.0111 -1242.9278 96.4602 96.4602 89.059824 14578.591 14677.863 15165.992 -158.91666 -7.6746202 -3670.1937 2.1481455 -71.569446 -561.04203
2330 363.31924 1095.4989 -1254.5222 96.4602 96.4602 88.956649 14660.282 14684.093 15257.79 -159.02336 -7.9502395 -3723.167 2.1780943 -72.086154 -571.88673
2340 367.53673 1108.2156 -1267.3593 96.4602 96.4602 88.852487 14748.852 14638.557 15376.682 -159.14363 -8.1342897 -3750.4322 2.2083302 -72.60226 -582.91468
2350 368.27985 1110.4563 -1269.714 96.4602 96.4602 88.747347 14873.112 14708.349 15583.773 -159.25763 -8.0052039 -3690.8706 2.2388497 -73.117758 -594.16313
2360 366.53406 1105.1923 -1264.5663 96.4602 96.4602 88.641332 15021.46 14896.399 15825.164 -159.37392 -7.7577078 -3598.2354 2.2696231 -73.632643 -605.6666
2370 365.99078 1103.5542 -1263.0396 96.4602 96.4602 88.534574 15172.679 15089.716 15988.238 -159.48539 -7.8138014 -3584.9618 2.3006124 -74.14691 -617.39521
2380 368.02525 1109.6887 -1269.2913 96.4602 96.4602 88.427116 15280.893 15245.519 16064.647 -159.60262 -8.2062771 -3659.3346 2.3318047 -74.660555 -629.28767
2390 370.92803 1118.4413 -1278.1583 96.4602 96.4602 88.318905 15376.112 15376.307 16122.816 -159.71709 -8.6764726 -3753.0037 2.3632158 -75.173574 -641.31639
2400 372.92922 1124.4753 -1284.3115 96.4602 96.4602 88.209868 15471.956 15505.943 16245.452 -159.83617 -8.9012 -3783.3653 2.3948666 -75.685962 -653.50945
2410 374.41093 1128.9431 -1288.8963 96.4602 96.4602 88.099998 15574.069 15634.614 16406.39 -159.95327 -8.9831521 -3776.5942 2.4267591 -76.197714 -665.90701
2420 376.41098 1134.9737 -1295.0485 96.4602 96.4602 87.98933 15668.948 15759.779 16556.403 -160.07477 -9.1168662 -3781.8656 2.4588831 -76.708826 -678.51302
2430 378.1621 1140.2538 -1300.4454 96.4602 96.4602 87.87789 15795.305 15900.609 16687.593 -160.19163 -9.3360591 -3807.0452 2.4912315 -77.219293 -691.31369
2440 379.12436 1143.1553 -1303.4431 96.4602 96.4602 87.765681 15945.54 16060.583 16837.539 -160.2878 -9.4890724 -3814.547 2.5238028 -77.72911 -704.30931
2450 380.79943 1148.206 -1308.6176 96.4602 96.4602 87.652726 16083.409 16179.415 17001.26 -160.41156 -9.5881679 -3809.321 2.5565908 -78.238274 -717.51256
2460 383.23188 1155.5405 -1316.0839 96.4602 96.4602 87.539058 16210.073 16279.353 17149.737 -160.54346 -9.7585836 -3820.3402 2.589586 -78.746779 -730.91962
2470 385.75031 1163.1342 -1323.791 96.4602 96.4602 87.42469 16327.232 16417.47 17273.064 -160.65689 -10.047743 -3857.4898 2.622784 -79.254623 -744.51471
2480 386.69759 1165.9904 -1326.783 96.4602 96.4602 87.309615 16483.984 16596.986 17429.557 -160.79257 -10.196066 -3862.4667 2.6561875 -79.7618 -758.29905
2490 386.63935 1165.8148 -1326.7387 96.4602 96.4602 87.193857 16672.878 16765.833 17639.707 -160.9239 -10.116957 -3814.7446 2.6897891 -80.268307 -772.30741
2500 387.465 1168.3044 -1329.3572 96.4602 96.4602 87.077495 16850.686 16903.111 17838.46 -161.05284 -10.096626 -3779.2674 2.7235661 -80.77414 -786.54475
2510 390.20217 1176.5576 -1337.7445 96.4602 96.4602 86.960592 16991.97 17014.707 17976.263 -161.1869 -10.357621 -3805.499 2.7575003 -81.279296 -800.97848
2520 393.56507 1186.6976 -1348.018 96.4602 96.4602 86.843139 17131.834 17146.217 18058.879 -161.32037 -10.877112 -3887.6894 2.7915938 -81.783771 -815.56523
2530 395.61232 1192.8706 -1354.3095 96.4602 96.4602 86.725075 17310.764 17294.833 18181.686 -161.43889 -11.219516 -3930.5461 2.8258649 -82.287562 -830.30884
2540 396.05005 1194.1905 -1355.7447 96.4602 96.4602 86.606376 17514.758 17485.926 18354.87 -161.55426 -11.334417 -3923.9178 2.8603205 -82.790666 -845.25237
2550 397.2775 1197.8915 -1359.5582 96.4602 96.4602 86.487069 17697.31 17662.244 18524.066 -161.66669 -11.476589 -3922.128 2.8949521 -83.293079 -860.40881
2560 399.79132 1205.4713 -1367.271 96.4602 96.4602 86.367184 17848.015 17814.026 18674.605 -161.79969 -11.71202 -3939.8086 2.9297518 -83.794798 -875.7643
2570 402.32153 1213.1006 -1375.0437 96.4602 96.4602 86.246728 17996.163 17959.042 18843.473 -161.94313 -11.863252 -3939.9614 2.9647173 -84.295818 -891.3161
2580 403.09277 1215.4261 -1377.4953 96.4602 96.4602 86.125731 18180.079 18133.822 19071.268 -162.06922 -11.734558 -3881.946 2.9998397 -84.796138 -907.09199
2590 404.66785 1220.1753 -1382.3718 96.4602 96.4602 86.004275 18361.686 18305.028 19256.154 -162.19651 -11.826751 -3867.4821 3.0350952 -85.295753 -923.09544
2600 408.9391 1233.0542 -1395.3892 96.4602 96.4602 85.882394 18504.441 18428.445 19351.992 -162.33504 -12.370155 -3942.6641 3.0704743 -85.794663 -939.26089
2610 412.00257 1242.2913 -1404.7495 96.4602 96.4602 85.760034 18659.163 18582.368 19492.784 -162.45814 -12.692461 -3973.5635 3.1059923 -86.292863 -955.58097
2620 413.27487 1246.1276 -1408.7271 96.4602 96.4602 85.637182 18818.579 18798.728 19698.254 -162.59951 -12.685524 -3940.4756 3.1416532 -86.790351 -972.1066
2630 413.62096 1247.1712 -1409.8987 96.4602 96.4602 85.513898 18994.353 19040.383 19932.694 -162.72755 -12.536124 -3879.0244 3.1774396 -87.287124 -988.86279
2640 414.94522 1251.1641 -1414.0235 96.4602 96.4602 85.390269 19175.677 19242.326 20141.162 -162.85937 -12.528311 -3844.0294 3.2133261 -87.783181 -1005.8383
2650 417.21696 1258.014 -1421.0223 96.4602 96.4602 85.266356 19355.036 19400.362 20335.63 -163.0083 -12.59602 -3823.4323 3.249295 -88.278519 -1023.0047
2660 419.55702 1265.0699 -1428.2163 96.4602 96.4602 85.142203 19539.577 19545.573 20538.35 -163.1464 -12.624933 -3794.9194 3.2853335 -88.773137 -1040.3576
2670 422.24867 1273.1859 -1436.4546 96.4602 96.4602 85.017852 19695.513 19734.997 20711.031 -163.26869 -12.823385 -3796.7231 3.3214293 -89.267033 -1057.882
2680 424.59216 1280.2521 -1443.6532 96.4602 96.4602 84.893324 19827.326 19945.903 20921.437 -163.4011 -12.814283 -3761.0523 3.3575768 -89.760207 -1075.5717
2690 425.9133 1284.2357 -1447.778 96.4602 96.4602 84.768676 19984.949 20139.205 21205.056 -163.54228 -12.398466 -3652.3348 3.393759 -90.252657 -1093.4655
2700 426.90866 1287.2369 -1450.9034 96.4602 96.4602 84.644041 20169.77 20329.947 21493.467 -163.66642 -11.95987 -3538.807 3.4299374 -90.744384 -1111.5735
2710 429.69864 1295.6494 -1459.4389 96.4602 96.4602 84.519553 20331.968 20484.162 21723.962 -163.78946 -11.849797 -3482.9898 3.4660731 -91.235388 -1129.8493
2720 432.25301 1303.3515 -1467.2874 96.4602 96.4602 84.395285 20519.333 20640.676 21946.31 -163.93588 -11.779443 -3435.0115 3.5021451 -91.725669 -1148.2498
2730 432.6252 1304.4737 -1468.5303 96.4602 96.4602 84.271297 20781.914 20846.806 22195.431 -164.05658 -11.555197 -3359.8668 3.5381359 -92.21523 -1166.7797
2740 434.39553 1309.8117 -1474.0032 96.4602 96.4602 84.147666 21054.738 20990.024 22406.491 -164.19149 -11.547937 -3322.2825 3.5740229 -92.704073 -1185.4189
2750 437.5006 1319.1743 -1483.4992 96.4602 96.4602 84.024435 21284.674 21088.19 22617.446 -164.32494 -11.536142 -3284.2397 3.6097936 -93.192199 -1204.141
2760 439.87792 1326.3425 -1490.823 96.4602 96.4602 83.901643 21507.477 21249.234 22826.553 -164.48048 -11.526686 -3247.4321 3.6454373 -93.67961 -1222.943
2770 441.7326 1331.9348 -1496.5562 96.4602 96.4602 83.779321 21725.85 21462.165 23028.775 -164.62139 -11.555144 -3216.8478 3.6809441 -94.166311 -1241.8115
2780 444.8574 1341.3569 -1506.1082 96.4602 96.4602 83.657499 21881.701 21652.302 23231.829 -164.7513 -11.574025 -3184.7314 3.7163062 -94.652303 -1260.74
2790 448.75696 1353.1151 -1518.0311 96.4602 96.4602 83.536201 22026.056 21795.08 23442.484 -164.91606 -11.533224 -3144.2775 3.7515158 -95.137589 -1279.7237
2800 450.02959 1356.9524 -1522.0152 96.4602 96.4602 83.41547 22264.605 21981.94 23698.304 -165.06287 -11.206758 -3057.8632 3.7865611 -95.622173 -1298.7732
2810 450.30246 1357.7751 -1522.9483 96.4602 96.4602 83.295388 22517.714 22224.35 23956.986 -165.17314 -10.860347 -2967.6763 3.8214179 -96.106058 -1317.8935
2820 452.18959 1363.4653 -1528.7869 96.4602 96.4602 83.176045 22682.916 22458.128 24199.69 -165.32164 -10.598826 -2892.4317 3.8560603 -96.589248 -1337.0579
2830 455.06612 1372.1388 -1537.5971 96.4602 96.4602 83.057505 22842.525 22672.713 24390.846 -165.45838 -10.658556 -2867.6074 3.8904695 -97.071748 -1356.2332
2840 459.17665 1384.533 -1550.151 96.4602 96.4602 82.939772 23042.657 22832.981 24504.133 -165.61799 -11.205664 -2919.5184 3.9246443 -97.553562 -1375.3677
2850 462.86254 1395.6469 -1561.4055 96.4602 96.4602 82.822771 23237.715 23025.014 24620.572 -165.75858 -11.724223 -2967.2527 3.9586069 -98.034696 -1394.4429
2860 464.68606 1401.1453 -1567.0472 96.4602 96.4602 82.706429 23469.924 23265.848 24786.301 -165.90194 -11.910086 -2964.7706 3.992378 -98.515152 -1413.4987
2870 466.8362 1407.6285 -1573.654 96.4602 96.4602 82.590725 23690.148 23518.384 24940.509 -166.02553 -12.166943 -2972.9154 4.0259641 -98.994934 -1432.549
2880 467.86748 1410.7381 -1576.9288 96.4602 96.4602 82.475639 23879.392 23826.735 25152.57 -166.19075 -12.020914 -2922.3389 4.0593706 -99.474047 -1451.6039
2890 467.57516 1409.8567 -1576.1774 96.4602 96.4602 82.36122 24084.318 24123.669 25453.42 -166.32071 -11.27439 -2782.0376 4.0925836 -99.952494 -1470.7135
2900 470.38397 1418.3259 -1584.7811 96.4602 96.4602 82.2476 24251.645 24298.396 25698.386 -166.45517 -10.896291 -2696.5006 4.1255649 -100.43028 -1489.8638
2910 473.28291 1427.067 -1593.66 96.4602 96.4602 82.134859 24450.983 24466.85 25905.317 -166.59305 -10.764396 -2647.7641 4.1582907 -100.90741 -1508.9938
2920 475.37037 1433.3612 -1600.0762 96.4602 96.4602 82.023031 24696.645 24659.08 26096.809 -166.71506 -10.728841 -2613.1851 4.1907514 -101.38388 -1528.0854
2930 479.10322 1444.6166 -1611.4751 96.4602 96.4602 81.912129 24885.953 24830.17 26252.476 -166.85843 -10.925409 -2613.1325 4.2229436 -101.85971 -1547.116
2940 482.58948 1455.1286 -1622.1212 96.4602 96.4602 81.802125 25049.147 25068.71 26385.829 -166.99257 -11.266398 -2634.1348 4.2548751 -102.3349 -1566.0678
2950 483.70479 1458.4916 -1625.6097 96.4602 96.4602 81.692974 25272.565 25362.927 26571.474 -167.11812 -11.226613 -2601.6458 4.2865589 -102.80946 -1584.9557
2960 483.92329 1459.1504 -1626.3692 96.4602 96.4602 81.584694 25491.001 25648.091 26833.518 -167.21883 -10.635629 -2491.5371 4.3179898 -103.28338 -1603.8232
2970 486.96194 1468.3127 -1635.6426 96.4602 96.4602 81.477375 25635.258 25840.21 27059.039 -167.32989 -10.290893 -2416.6028 4.3491419 -103.75668 -1622.6629
2980 490.84497 1480.021 -1647.4913 96.4602 96.4602 81.371081 25779.908 25970.104 27273.171 -167.4703 -10.008142 -2351.6194 4.3799964 -104.22935 -1641.4407
2990 494.25927 1490.316 -1657.9246 96.4602 96.4602 81.265852 25963.272 26126.99 27447.296 -167.60868 -10.000527 -2325.1485 4.4105417 -104.70142 -1660.1317
3000 495.70161 1494.665 -1662.3983 96.4602 96.4602 81.161694 26219.234 26335.509 27638.944 -167.73332 -9.8504535 -2279.6525 4.4407764 -105.17287 -1678.7227
3010 496.7515 1497.8306 -1665.6771 96.4602 96.4602 81.058626 26474.299 26543.816 27872.031 -167.84646 -9.3807079 -2191.1865 4.4706942 -105.64373 -1697.2284
3020 498.3181 1502.5543 -1670.53 96.4602 96.4602 80.95672 26668 26761.632 28126.252 -167.97568 -8.7344516 -2079.9574 4.5002753 -106.11399 -1715.6536
3030 499.32904 1505.6026 -1673.7047 96.4602 96.4602 80.856059 26921.4 26997.943 28333.968 -168.10207 -8.4173448 -2013.4851 4.5294944 -106.58366 -1733.9708
3040 499.94518 1507.4604 -1675.6773 96.4602 96.4602 80.756686 27222.631 27233.27 28509.676 -168.21689 -8.3226059 -1977.2146 4.5583401 -107.05275 -1752.1412
3050 501.22301 1511.3134 -1679.6418 96.4602 96.4602 80.658603 27474.803 27467.232 28676.415 -168.32848 -8.2768706 -1948.1034 4.5868112 -107.52127 -1770.1545
3060 503.60885 1518.5073 -1686.9643 96.4602 96.4602 80.561792 27691.093 27714.414 28777.29 -168.45704 -8.7098763 -1983.069 4.6149128 -107.98923 -1787.9884
3070 506.7824 1528.0763 -1696.6515 96.4602 96.4602 80.466185 27876.377 27888.094 28918.102 -168.57518 -8.8197694 -1976.4101 4.6426652 -108.45662 -1805.6445
3080 510.63381 1539.6893 -1708.3793 96.4602 96.4602 80.37175 28032.796 27979.981 29115.849 -168.68999 -8.4741668 -1911.1723 4.6700775 -108.92347 -1823.1607
3090 512.90228 1546.5293 -1715.3585 96.4602 96.4602 80.278522 28198.77 28140.138 29348.732 -168.82923 -7.8339322 -1809.1029 4.6971391 -109.38977 -1840.5515
3100 513.39497 1548.0149 -1716.9582 96.4602 96.4602 80.186578 28454.131 28347.978 29575.03 -168.94327 -7.2297689 -1711.8176 4.7238281 -109.85553 -1857.8077
3110 514.1866 1550.4019 -1719.449 96.4602 96.4602 80.095991 28725.424 28530.629 29784.647 -169.04711 -6.7372189 -1629.3111 4.7501235 -110.32076 -1874.9044
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3370 549.28445 1656.2307 -1827.5152 96.4602 96.4602 78.290045 32955.733 32699.827 33854.732 -171.28443 3.3794685 -93.272575 5.2743447 -122.26034 -2231.3887
3380 549.81876 1657.8418 -1829.207 96.4602 96.4602 78.242234 33117.86 32894.272 33883.395 -171.3652 2.9880827 -131.69753 5.2882231 -122.7147 -2241.2195
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3400 552.3843 1665.5775 -1837.0442 96.4602 96.4602 78.151463 33254.65 33156.801 34109.017 -171.4667 3.7512728 -33.44113 5.3145715 -123.62261 -2259.8719
3410 552.33714 1665.4353 -1836.9415 96.4602 96.4602 78.108505 33295.236 33274.689 34329.741 -171.5061 5.1159158 127.00542 5.3270412 -124.07618 -2268.7529
3420 555.30908 1674.3965 -1845.9736 96.4602 96.4602 78.067297 33361.945 33352.567 34321.539 -171.57707 4.488629 60.980401 5.339003 -124.5295 -2277.2878
3430 558.54804 1684.1628 -1855.8014 96.4602 96.4602 78.027703 33523.657 33435.357 34179.745 -171.63865 2.7018666 -136.36956 5.3504959 -124.9826 -2285.4529
3440 559.76091 1687.8199 -1859.4821 96.4602 96.4602 77.989464 33724.021 33465.927 34194.311 -171.6622 2.3168962 -175.45866 5.3615957 -125.43546 -2293.3129
3450 559.65249 1687.4929 -1859.2087 96.4602 96.4602 77.952474 33880.201 33527.4 34316.237 -171.71574 2.9097969 -105.43599 5.372333 -125.88811 -2300.9241
3460 556.98439 1679.448 -1851.1911 96.4602 96.4602 77.916765 34062.533 33700.981 34477.542 -171.74314 3.8678682 5.7621788 5.3826987 -126.34055 -2308.294
3470 557.44599 1680.8398 -1852.6304 96.4602 96.4602 77.882413 34104.545 33795.381 34617.314 -171.79061 4.6567999 97.332959 5.3926701 -126.79279 -2315.406
3480 561.51387 1693.1055 -1864.9579 96.4602 96.4602 77.849468 34037.924 33816.81 34659.761 -171.85247 4.5979729 93.552511 5.4022333 -127.24483 -2322.2367
3490 563.78351 1699.949 -1871.8449 96.4602 96.4602 77.817884 33982.256 33926.571 34721.558 -171.8959 4.730039 111.03168 5.4114012 -127.69668 -2328.7827
3500 563.211 1698.2228 -1870.1409 96.4602 96.4602 77.787641 34000.033 34072.521 34870.623 -171.91809 5.6609602 217.66085 5.42018 -128.14836 -2335.0647
3510 564.57608 1702.3388 -1874.3031 96.4602 96.4602 77.758793 34038.803 34130.634 34935.014 -171.9643 5.8547858 241.57265 5.4285539 -128.59986 -2341.0677
3520 563.98393 1700.5533 -1872.5436 96.4602 96.4602 77.731329 34174.611 34202.986 35019.491 -171.99031 6.2464756 287.51441 5.4365259 -129.0512 -2346.7858
3530 563.33411 1698.594 -1870.6261 96.4602 96.4602 77.705254 34294.614 34243.017 35146.383 -172.0322 7.0432499 377.81738 5.444095 -129.50239 -2352.2247
3540 563.86333 1700.1897 -1872.2609 96.4602 96.4602 77.680614 34371.17 34243.632 35255.914 -172.07117 7.7033038 452.77503 5.4512472 -129.95343 -2357.3753
3550 563.63204 1699.4923 -1871.5911 96.4602 96.4602 77.657446 34482.499 34266.778 35345.517 -172.09879 8.2025515 509.86936 5.4579723 -130.40433 -2362.2247
3560 565.51088 1705.1575 -1877.2913 96.4602 96.4602 77.635761 34503.917 34237.767 35410.47 -172.13379 8.5009969 544.39434 5.4642672 -130.8551 -2366.7684
3570 566.09972 1706.933 -1879.0825 96.4602 96.4602 77.615542 34480.707 34357.847 35453.857 -172.14957 8.6218134 559.41085 5.4701361 -131.30575 -2371.0048
3580 565.4964 1705.1138 -1877.2654 96.4602 96.4602 77.596756 34508.576 34505.661 35494.749 -172.15158 8.7379715 573.94223 5.4755893 -131.75628 -2374.9412
3590 566.9087 1709.3723 -1881.553 96.4602 96.4602 77.579359 34584.067 34492.965 35489.012 -172.18074 8.454763 543.79502 5.4806392 -132.20671 -2378.5838
3600 568.05932 1712.8417 -1885.0707 96.4602 96.4602 77.563267 34710.746 34439.701 35479.431 -172.22907 8.1582259 511.63421 5.4853102 -132.65705 -2381.9479
3610 566.41942 1707.897 -1880.1362 96.4602 96.4602 77.548396 34861.486 34543.508 35478.145 -172.23929 7.9477801 489.48174 5.489627 -133.1073 -2385.0536
3620 565.62725 1705.5084 -1877.7838 96.4602 96.4602 77.534669 34886.18 34688.405 35479.766 -172.27544 7.7841815 471.84204 5.4936114 -133.55746 -2387.9164
3630 566.46545 1708.0358 -1880.3236 96.4602 96.4602 77.522033 34758.492 34781.014 35543.719 -172.28788 8.1996167 518.06395 5.4972795 -134.00755 -2390.5524
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3650 572.81667 1727.1863 -1899.5222 96.4602 96.4602 77.499873 34619.785 34844.778 35317.931 -172.3359 5.8511737 261.18152 5.503712 -134.90752 -2395.1628
3660 571.54677 1723.3572 -1895.7036 96.4602 96.4602 77.49 34748.976 34904.658 35327.221 -172.34641 5.8072326 256.61832 5.5065778 -135.35741 -2397.2048
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3710 572.79304 1727.115 -1899.4879 96.4602 96.4602 77.452884 35074.421 34704.267 35473.932 -172.37288 6.6577097 351.24959 5.5173516 -137.60615 -2404.9181
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3800 570.30881 1719.6244 -1891.9971 96.4602 96.4602 77.42757 35284.805 35011.446 35357.558 -172.37264 5.2585406 199.35628 5.5246996 -141.65217 -2410.1528
3810 571.48108 1723.1591 -1895.5556 96.4602 96.4602 77.426819 35225.265 35029.55 35326.263 -172.39648 4.9659387 167.00704 5.5249177 -142.10167 -2410.3072
3820 572.53648 1726.3414 -1898.7415 96.4602 96.4602 77.426293 35171.36 35046.983 35287.147 -172.40007 4.6012309 127.15248 5.5250703 -142.55117 -2410.415
3830 571.65189 1723.6742 -1896.0861 96.4602 96.4602 77.425949 35134.48 35094.408 35343.027 -172.41189 5.1108784 182.54941 5.5251703 -143.00067 -2410.4856
3840 569.9179 1718.4458 -1890.8447 96.4602 96.4602 77.425833 35135.604 35180.721 35389.035 -172.39891 5.5288933 228.39465 5.525204 -143.45017 -2410.5095
3850 567.93881 1712.4783 -1884.8508 96.4602 96.4602 77.425985 35254.39 35225.214 35376.638 -172.37255 5.412875 216.21123 5.5251597 -143.89966 -2410.4782
3860 568.08608 1712.9224 -1885.3103 96.4602 96.4602 77.426382 35299.867 35239.279 35306.702 -172.38791 4.7795917 146.83198 5.5250446 -144.34916 -2410.3968
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3880 569.12682 1716.0604 -1888.4484 96.4602 96.4602 77.427545 35202.856 35339.471 35205.385 -172.38793 3.8660255 47.147409 5.5247069 -145.24817 -2410.1589
3890 570.84102 1721.2292 -1893.6156 96.4602 96.4602 77.428196 35096.679 35257.125 35255.509 -172.38646 4.3335187 98.18565 5.5245179 -145.69768 -2410.0257
3900 573.27061 1728.555 -1900.9623 96.4602 96.4602 77.428928 35056.464 35144.525 35226.604 -172.40726 4.0815055 70.307204 5.5243056 -146.14719 -2409.8761
3910 569.2813 1716.5262 -1888.9266 96.4602 96.4602 77.429729 35223.078 35196.095 35305.152 -172.40038 4.8104463 149.97827 5.5240731 -146.5967 -2409.7123
3920 565.7708 1705.9412 -1878.3335 96.4602 96.4602 77.430671 35423.98 35219.922 35340.454 -172.39226 5.1447521 186.60259 5.5237995 -147.04623 -2409.5191
3930 567.84291 1712.1891 -1884.6003 96.4602 96.4602 77.431787 35434.227 35099.603 35286.134 -172.4112 4.664579 133.84912 5.5234755 -147.49575 -2409.2904
3940 569.75193 1717.9453 -1890.3367 96.4602 96.4602 77.433033 35266.819 35069.936 35321.427 -172.39137 5.0006921 170.88918 5.523114 -147.94529 -2409.0354
3950 570.16644 1719.1952 -1891.5874 96.4602 96.4602 77.434424 35165.229 35146.536 35297.346 -172.39224 4.7981723 148.76156 5.52271 -148.39483 -2408.7503
3960 571.24856 1722.458 -1894.854 96.4602 96.4602 77.435942 35084.187 35142.61 35287.948 -172.39598 4.7322328 141.49291 5.5222696 -148.84438 -2408.4398
3970 572.47352 1726.1516 -1898.5462 96.4602 96.4602 77.437572 34995.08 35113.892 35301.325 -172.39465 4.875532 157.15689 5.5217965 -149.29394 -2408.1062
3980 572.85498 1727.3018 -1899.6852 96.4602 96.4602 77.43932 34941.277 35163.767 35261.374 -172.38336 4.5302308 119.6579 5.5212891 -149.74351 -2407.7486
3990 572.11503 1725.0707 -1897.4562 96.4602 96.4602 77.441144 34955.292 35219.001 35228.587 -172.38559 4.2537643 89.431704 5.5207595 -150.19309 -2407.3758
4000 570.86768 1721.3096 -1893.6677 96.4602 96.4602 77.443004 35034.123 35258.647 35182.3 -172.35812 3.8491965 45.753458 5.5202197 -150.64268 -2406.9962
4010 572.15372 1725.1873 -1897.5551 96.4602 96.4602 77.444837 35046.734 35257.796 35054.86 -172.36782 2.7073477 -79.114221 5.5196876 -151.09228 -2406.6229
4020 574.33982 1731.7789 -1904.1432 96.4602 96.4602 77.446512 34988.929 35201.079 34983.15 -172.36426 2.0715282 -148.474 5.5192013 -151.54189 -2406.2828
4030 575.11681 1734.1218 -1906.4931 96.4602 96.4602 77.447963 34928.197 35110.035 35055.685 -172.37137 2.7552333 -73.903505 5.5187802 -151.99151 -2405.9883
4040 572.64528 1726.6695 -1899.0391 96.4602 96.4602 77.449279 34943.27 35117.833 35202.124 -172.36957 4.1123161 74.38221 5.5183982 -152.44114 -2405.7201
4050 570.49301 1720.1798 -1892.5376 96.4602 96.4602 77.45062 35017.276 35178.627 35215.777 -172.35776 4.2525859 89.917346 5.518009 -152.89078 -2405.4461
4060 573.73562 1729.9571 -1902.3365 96.4602 96.4602 77.451996 34966.325 35129.875 35067.434 -172.37939 2.9160225 -56.49491 5.5176094 -153.34042 -2405.1656
4070 573.62053 1729.6101 -1901.9781 96.4602 96.4602 77.453272 34904.255 35197.525 35063.212 -172.36793 2.891762 -58.927224 5.5172392 -153.79008 -2404.9062
4080 570.543 1720.3306 -1892.6954 96.4602 96.4602 77.45443 34925.168 35372.544 35091.747 -172.36482 3.1672064 -28.766197 5.5169029 -154.23973 -2404.6705
4090 569.16217 1716.167 -1888.5288 96.4602 96.4602 77.455508 34952.323 35441.731 35091.285 -172.36175 3.1762625 -27.715927 5.5165899 -154.6894 -2404.4509
4100 571.7106 1723.8512 -1896.2215 96.4602 96.4602 77.456504 34976.542 35292.283 35016.324 -172.37029 2.5044658 -101.27964 5.516301 -155.13907 -2404.2485
4110 573.45887 1729.1226 -1901.5045 96.4602 96.4602 77.457343 34944.554 35241.275 34959.8 -172.38182 1.9998587 -156.62706 5.5160575 -155.58875 -2404.0782
4120 571.37903 1722.8514 -1895.2246 96.4602 96.4602 77.457978 34938.64 35333.614 35026.209 -172.37314 2.6141536 -89.326422 5.5158731 -156.03843 -2403.9492
4130 570.51155 1720.2358 -1892.6026 96.4602 96.4602 77.458487 34869.092 35361.425 35140.012 -172.36686 3.660885 25.191336 5.5157252 -156.48811 -2403.8454
4140 571.98667 1724.6836 -1897.0541 96.4602 96.4602 77.459004 34779.138 35268.933 35216.605 -172.3705 4.3689141 102.51018 5.5155752 -156.9378 -2403.7399
4150 571.98417 1724.6761 -1897.0524 96.4602 96.4602 77.459623 34755.817 35212.09 35290.528 -172.37629 5.0541734 177.30154 5.5153955 -157.38749 -2403.6132
4160 569.73942 1717.9076 -1890.2937 96.4602 96.4602 77.460426 34849.473 35218.847 35344.742 -172.38613 5.5621685 232.64246 5.5151624 -157.83718 -2403.4486
4170 567.98313 1712.6119 -1884.9862 96.4602 96.4602 77.461468 34990.519 35212.29 35327.652 -172.37426 5.4173038 217.01333 5.5148601 -158.28688 -2403.235
4180 568.48028 1714.1109 -1886.4789 96.4602 96.4602 77.462721 35053.869 35174.341 35249.305 -172.36796 4.7157262 140.42586 5.5144962 -158.73659 -2402.9784
4190 570.67078 1720.7159 -1893.1087 96.4602 96.4602 77.464083 35064.028 35140.165 35095.618 -172.39281 3.3315091 -11.351397 5.514101 -159.18631 -2402.7006
4200 569.47905 1717.1225 -1889.5057 96.4602 96.4602 77.465392 35159.511 35168.611 35047.434 -172.38319 2.9059216 -57.697972 5.513721 -159.63603 -2402.4344
4210 568.27692 1713.4978 -1885.8777 96.4602 96.4602 77.466587 35210.492 35192.618 35054.082 -172.3799 2.9814328 -49.373402 5.5133741 -160.08576 -2402.1915
4220 569.57848 1717.4223 -1889.8139 96.4602 96.4602 77.467679 35111.538 35168.231 35070.666 -172.39157 3.1489873 -31.257457 5.5130572 -160.53549 -2401.9694
4230 570.74329 1720.9345 -1893.3071 96.4602 96.4602 77.468695 34996.612 35142.842 35106.932 -172.37262 3.4904848 6.4340412 5.5127622 -160.98524 -2401.7625
4240 573.17786 1728.2753 -1900.6506 96.4602 96.4602 77.469674 34950.581 35000.812 35102.697 -172.37521 3.464732 3.5734168 5.512478 -161.43498 -2401.563
4250 572.31664 1725.6786 -1898.0512 96.4602 96.4602 77.470625 35041.565 34938.795 35126.017 -172.37262 3.6897219 28.228664 5.5122018 -161.88474 -2401.3692
4260 569.73164 1717.8841 -1890.219 96.4602 96.4602 77.471571 35168.161 34996.056 35122.799 -172.33484 3.6661571 26.337403 5.5119273 -162.3345 -2401.1764
4270 571.18304 1722.2605 -1894.6121 96.4602 96.4602 77.472502 35186.312 34960.571 35025.74 -172.3516 2.7934367 -69.41616 5.5116572 -162.78426 -2400.987
4280 571.67629 1723.7477 -1896.1165 96.4602 96.4602 77.473318 35164.681 34986.862 34977.132 -172.36873 2.3622868 -116.87823 5.5114201 -163.23403 -2400.8211
4290 569.52722 1717.2678 -1889.6102 96.4602 96.4602 77.473982 35155.518 35058.599 35065.283 -172.34243 3.1722832 -27.79659 5.5112276 -163.6838 -2400.6863
4300 570.13705 1719.1065 -1891.4621 96.4602 96.4602 77.47458 35105.86 35038.805 35086.595 -172.35553 3.3769554 -5.6448477 5.511054 -164.13358 -2400.5646
4310 570.92381 1721.4788 -1893.8364 96.4602 96.4602 77.475137 35121.823 35029.865 35022.057 -172.35758 2.7944389 -69.401358 5.5108922 -164.58336 -2400.4511
4320 567.88669 1712.3211 -1884.6663 96.4602 96.4602 77.475605 35250.56 35082.711 35059.614 -172.34517 3.1416844 -31.187693 5.5107563 -165.03315 -2400.356
4330 568.38795 1713.8326 -1886.1849 96.4602 96.4602 77.476013 35274.422 35005.418 35073.125 -172.35234 3.2716135 -17.103012 5.5106378 -165.48293 -2400.2729
4340 569.89023 1718.3623 -1890.7362 96.4602 96.4602 77.476383 35225.04 34962.981 35054.586 -172.37387 3.1104555 -35.123287 5.5105304 -165.93272 -2400.1975
4350 568.71542 1714.82 -1887.1855 96.4602 96.4602 77.476692 35190.051 35156.955 34984.2 -172.36552 2.4696348 -105.07638 5.5104408 -166.38251 -2400.1347
4360 568.08689 1712.9248 -1885.2943 96.4602 96.4602 77.476865 35145.803 35321.74 34909.326 -172.36954 1.7881098 -179.70774 5.5103907 -166.8323 -2400.0997
4370 570.08939 1718.9628 -1891.3623 96.4602 96.4602 77.47682 35091.542 35270.871 34870.397 -172.39951 1.4366744 -218.69964 5.5104036 -167.28209 -2400.1087
4380 570.63283 1720.6014 -1892.9835 96.4602 96.4602 77.476531 35111.508 35141.106 34952.272 -172.38206 2.1784964 -137.22968 5.5104875 -167.73189 -2400.1674
4390 567.40051 1710.8552 -1883.2086 96.4602 96.4602 77.476098 35229.941 35122.722 35096.205 -172.35342 3.4838707 6.0956258 5.5106131 -168.18167 -2400.2554
4400 567.61359 1711.4977 -1883.8594 96.4602 96.4602 77.475673 35189.813 35133.508 35103.816 -172.36174 3.5493557 13.109823 5.5107366 -168.63146 -2400.3422
4410 571.00853 1721.7343 -1894.1098 96.4602 96.4602 77.475275 34977.426 35129.988 35053.955 -172.37554 3.0907448 -37.309444 5.5108522 -169.08125 -2400.4234
4420 573.4196 1729.0043 -1901.3628 96.4602 96.4602 77.474848 34860.34 35092.386 35016.629 -172.35859 2.7412521 -75.234475 5.510976 -169.53103 -2400.5101
4430 575.16039 1734.2532 -1906.6302 96.4602 96.4602 77.474351 34845.925 34998.952 34993.378 -172.37707 2.5253993 -99.182747 5.5111204 -169.98081 -2400.6113
4440 574.98534 1733.7254 -1906.1115 96.4602 96.4602 77.473749 34929.457 34999.675 34932.137 -172.38616 1.9593496 -161.26845 5.5112951 -170.43058 -2400.7336
4450 571.65419 1723.6811 -1896.0873 96.4602 96.4602 77.472989 35080.541 35081.512 34963.573 -172.40618 2.2403569 -130.89926 5.5115156 -170.88035 -2400.8878
4460 567.71511 1711.8038 -1884.1972 96.4602 96.4602 77.472118 35176.895 35129.306 35129.176 -172.39338 3.7411271 33.482354 5.5117685 -171.33012 -2401.0652
4470 568.97707 1715.6089 -1888.0184 96.4602 96.4602 77.471314 35062.51 35059.302 35230.887 -172.40944 4.6633618 134.06521 5.5120018 -171.77988 -2401.2296
4480 572.38912 1725.8971 -1898.3345 96.4602 96.4602 77.470681 34971.382 34961.139 35170.165 -172.43744 4.1046239 72.454368 5.5121856 -172.22964 -2401.3592
4490 571.20263 1722.3195 -1894.7222 96.4602 96.4602 77.470171 35012.487 34972.777 35205.617 -172.40265 4.4164507 107.19095 5.5123337 -172.67939 -2401.4635
4500 569.24984 1716.4314 -1888.8332 96.4602 96.4602 77.469806 35066.755 35032.003 35238.84 -172.40177 4.7153796 139.90148 5.5124398 -173.12915 -2401.5382
4510 568.63244 1714.5697 -1886.956 96.4602 96.4602 77.469614 35060.214 35113.38 35208.987 -172.38627 4.4373605 109.77964 5.5124953 -173.5789 -2401.5774
4520 568.99172 1715.6531 -1888.0367 96.4602 96.4602 77.469554 35172.188 35044.778 35131.678 -172.38367 3.7292281 32.385733 5.5125128 -174.02865 -2401.5897
4530 569.73962 1717.9082 -1890.2909 96.4602 96.4602 77.469541 35250.431 34920.542 35114.76 -172.38276 3.5742152 15.45017 5.5125165 -174.4784 -2401.5923
4540 569.66016 1717.6686 -1890.0822 96.4602 96.4602 77.469548 35268.175 34909.024 35115.785 -172.41363 3.5887931 16.484457 5.5125146 -174.92815 -2401.5909
4550 568.32641 1713.647 -1886.0594 96.4602 96.4602 77.469576 35248.831 35023.344 35124.253 -172.41238 3.666376 24.991701 5.5125064 -175.3779 -2401.5852
4560 569.89157 1718.3664 -1890.7826 96.4602 96.4602 77.469627 35193.53 35002.91 35094.137 -172.41622 3.392296 -5.0515377 5.5124915 -175.82765 -2401.5747
4570 570.30713 1719.6194 -1892.0132 96.4602 96.4602 77.469674 35148.398 35032.94 35085.355 -172.39382 3.308867 -13.769081 5.5124781 -176.2774 -2401.5653
4580 571.57325 1723.4371 -1895.8094 96.4602 96.4602 77.46971 35028.256 34997.873 35152.257 -172.37234 3.9175229 53.183456 5.5124676 -176.72715 -2401.5579
4590 572.39573 1725.917 -1898.2938 96.4602 96.4602 77.469804 34994.344 34930.907 35195.238 -172.37674 4.3124931 96.297505 5.5124401 -177.1769 -2401.5386
4600 570.08415 1718.947 -1891.3048 96.4602 96.4602 77.470009 35063.5 34989.115 35242.922 -172.35777 4.7480096 144.26937 5.5123806 -177.62665 -2401.4967
4610 567.32605 1710.6307 -1882.969 96.4602 96.4602 77.470383 35121.895 35057.265 35319.33 -172.33833 5.4482727 221.20166 5.5122721 -178.0764 -2401.4201
4620 570.04844 1718.8394 -1891.1893 96.4602 96.4602 77.470989 35054.162 34972.33 35265.321 -172.34996 4.9641891 168.04304 5.5120962 -178.52616 -2401.296
4630 571.02909 1721.7963 -1894.1385 96.4602 96.4602 77.47177 35068.651 34950.368 35190.756 -172.34221 4.2911823 94.573497 5.5118696 -178.97592 -2401.1364
4640 569.33334 1716.6831 -1889.0219 96.4602 96.4602 77.472632 35163.394 35068.025 35094.175 -172.33874 3.4186323 -0.79909146 5.5116195 -179.42569 -2400.9606
4650 571.0174 1721.761 -1894.108 96.4602 96.4602 77.47345 35158.073 35096.148 34943.341 -172.34698 2.0514637 -150.48344 5.5113818 -179.87546 -2400.7942
4660 571.34649 1722.7533 -1895.1117 96.4602 96.4602 77.474077 35168.016 35053.377 34946.493 -172.35843 2.0901527 -146.45216 5.5111998 -180.32523 -2400.6671
4670 570.38173 1719.8443 -1892.2092 96.4602 96.4602 77.474517 35145.716 35030.92 35051.694 -172.36488 3.0585653 -40.634174 5.5110722 -180.77501 -2400.5778
4680 572.08971 1724.9943 -1897.3695 96.4602 96.4602 77.474888 35009.159 34958.907 35119.168 -172.37518 3.6818581 27.36101 5.5109644 -181.22479 -2400.5022
4690 572.93948 1727.5566 -1899.9491 96.4602 96.4602 77.47527 34991.816 34906.209 35111.103 -172.39249 3.6158938 19.831056 5.5108536 -181.67457 -2400.4244
4700 571.37686 1722.8449 -1895.2149 96.4602 96.4602 77.47566 35174.118 34854.387 35084.978 -172.36998 3.3783508 -5.74614 5.5107405 -182.12435 -2400.3449
4710 571.78108 1724.0637 -1896.4345 96.4602 96.4602 77.476022 35304.249 34760.676 35018.317 -172.37079 2.7737659 -71.89887 5.5106353 -182.57414 -2400.2712
4720 571.86806 1724.326 -1896.703 96.4602 96.4602 77.476295 35322.871 34728.577 35036.306 -172.37702 2.9427225 -53.526897 5.5105559 -183.02393 -2400.2156
4730 569.46428 1717.078 -1889.447 96.4602 96.4602 77.476501 35381.616 34784.679 35117.288 -172.36901 3.6842779 27.744213 5.5104961 -183.47372 -2400.1737
4740 566.70278 1708.7514 -1881.1255 96.4602 96.4602 77.476727 35433.995 34909.872 35152.552 -172.3741 4.0103662 63.325682 5.5104305 -183.92351 -2400.1275
4750 569.01661 1715.7281 -1888.0984 96.4602 96.4602 77.477013 35289.623 34906.868 35123.122 -172.37024 3.7443809 34.295704 5.5103477 -184.3733 -2400.0693
4760 572.75438 1726.9985 -1899.3567 96.4602 96.4602 77.477327 35148.42 34809.81 35068.554 -172.35822 3.2476359 -19.831765 5.5102566 -184.82309 -2400.0054
4770 573.63597 1729.6567 -1902.0195 96.4602 96.4602 77.477602 35136.592 34808.23 35002.489 -172.36284 2.6480657 -85.51074 5.5101768 -185.27289 -2399.9494
4780 572.3805 1725.8711 -1898.2316 96.4602 96.4602 77.477776 35116.644 34887.169 35029.481 -172.36049 2.8966101 -58.274774 5.5101262 -185.72269 -2399.914
4790 571.62795 1723.602 -1895.9491 96.4602 96.4602 77.477879 35052.277 34927.967 35105.644 -172.34718 3.5918685 18.033467 5.5100961 -186.17249 -2399.8929
4800 571.11032 1722.0412 -1894.4098 96.4602 96.4602 77.477996 35032.88 34943.047 35142.602 -172.3686 3.9347235 55.155558 5.5100622 -186.62228 -2399.8691
4810 570.55005 1720.3518 -1892.708 96.4602 96.4602 77.478172 35033.509 34967.533 35156.677 -172.35614 4.063558 69.476966 5.5100112 -187.07208 -2399.8332
4820 568.88996 1715.3462 -1887.7128 96.4602 96.4602 77.478425 35088.174 35009.361 35187.511 -172.36654 4.3503578 100.66604 5.5099378 -187.52188 -2399.7816
4830 567.29797 1710.546 -1882.9146 96.4602 96.4602 77.478784 35137.515 35096.705 35177.825 -172.36858 4.2667886 91.483946 5.5098335 -187.97169 -2399.7082
4840 567.381 1710.7963 -1883.18 96.4602 96.4602 77.479229 35178.538 35140.394 35090.109 -172.3837 3.4733229 4.3926186 5.5097043 -188.42149 -2399.6174
4850 569.6604 1717.6693 -1890.0638 96.4602 96.4602 77.479664 35203.536 35008.666 35018.673 -172.39447 2.8277926 -66.43305 5.5095781 -188.8713 -2399.5289
4860 571.72209 1723.8858 -1896.2856 96.4602 96.4602 77.48001 35217.232 34845.26 34998.825 -172.39973 2.6516826 -85.796503 5.5094778 -189.32111 -2399.4587
4870 573.77917 1730.0884 -1902.4634 96.4602 96.4602 77.480236 35164.666 34775.5 34963.944 -172.37497 2.3316919 -120.35957 5.5094122 -189.77092 -2399.4128
4880 571.8619 1724.3074 -1896.6776 96.4602 96.4602 77.480325 35134.504 34875.255 35040.439 -172.37025 3.0311243 -43.740172 5.5093863 -190.22073 -2399.3947
4890 569.66948 1717.6967 -1890.0638 96.4602 96.4602 77.480355 35082.357 35041.802 35101.204 -172.36705 3.5863119 17.067649 5.5093776 -190.67054 -2399.3886
4900 569.10805 1716.0038 -1888.3549 96.4602 96.4602 77.480403 35077.411 35062.947 35132.65 -172.35107 3.8716654 48.581357 5.5093635 -191.12036 -2399.3786
4910 571.91136 1724.4565 -1896.8451 96.4602 96.4602 77.480496 35037.302 34955.249 35070.045 -172.38853 3.3069223 -13.894018 5.5093367 -191.57017 -2399.3598
4920 572.8396 1727.2554 -1899.6322 96.4602 96.4602 77.480569 35000.045 34979.026 35006.307 -172.37677 2.7234224 -77.528894 5.5093154 -192.01998 -2399.3449
4930 571.99869 1724.7198 -1897.0975 96.4602 96.4602 77.480553 35020.007 35023.388 35000.942 -172.37763 2.6743357 -82.915783 5.50932 -192.4698 -2399.3481
4940 571.93908 1724.5401 -1896.9107 96.4602 96.4602 77.480444 34994.204 35018.266 35039.671 -172.37059 3.0257011 -44.340904 5.5093518 -192.91961 -2399.3704
4950 572.2135 1725.3676 -1897.723 96.4602 96.4602 77.480292 34927.804 34986.678 35123.518 -172.3554 3.7875143 39.293927 5.5093957 -193.36942 -2399.4012
4960 571.1048 1722.0245 -1894.3808 96.4602 96.4602 77.480191 34931.129 34992.462 35205.174 -172.35622 4.5325919 120.80695 5.5094252 -193.81923 -2399.422
4970 569.27274 1716.5004 -1888.8591 96.4602 96.4602 77.480242 34972.874 34981.182 35321.092 -172.35864 5.5930277 236.7965 5.5094105 -194.26905 -2399.4116
4980 568.11937 1713.0227 -1885.3807 96.4602 96.4602 77.480563 35001.142 34998.375 35363.236 -172.35796 5.9822317 279.3921 5.5093171 -194.71886 -2399.3456
4990 568.98646 1715.6372 -1887.9842 96.4602 96.4602 77.481195 34947.57 35019.757 35318.169 -172.34692 5.576712 235.21098 5.5091337 -195.16867 -2399.2159
5000 570.94624 1721.5464 -1893.9182 96.4602 96.4602 77.482078 34875.015 35006.234 35238.916 -172.37172 4.867962 157.19638 5.5088775 -195.61849 -2399.0353
5010 571.13681 1722.1211 -1894.4923 96.4602 96.4602 77.483116 34925.986 34975.41 35184.991 -172.37127 4.388477 104.72902 5.5085761 -196.06832 -2398.8231
5020 571.61473 1723.5621 -1895.9245 96.4602 96.4602 77.484242 34997.573 34879.734 35159.261 -172.36235 4.166336 80.578577 5.5082494 -196.51815 -2398.5935
5030 573.24876 1728.4891 -1900.8633 96.4602 96.4602 77.485423 34967.514 34770.336 35168.736 -172.37419 4.27001 91.710511 5.5079065 -196.96799 -2398.3525
5040 571.20417 1722.3242 -1894.6945 96.4602 96.4602 77.486675 35012.537 34790.685 35246.243 -172.37037 4.9935655 170.97401 5.507543 -197.41784 -2398.0969
5050 567.47598 1711.0827 -1883.4214 96.4602 96.4602 77.488083 35092.631 34898.944 35320.322 -172.33866 5.6832164 247.03008 5.5071342 -197.86769 -2397.8086
5060 568.55427 1714.3341 -1886.6682 96.4602 96.4602 77.489712 34989.126 34995.595 35228.583 -172.33409 4.8654054 157.5759 5.5066614 -198.31755 -2397.4753
5070 571.03196 1721.8049 -1894.1565 96.4602 96.4602 77.491465 34844.836 35029.496 35132.948 -172.35162 4.0172291 64.400491 5.5061526 -198.76742 -2397.1179
5080 570.80829 1721.1305 -1893.4928 96.4602 96.4602 77.49324 34789.957 35062.274 35149.998 -172.36227 4.1974302 83.941998 5.5056373 -199.21731 -2396.7562
5090 571.83235 1724.2183 -1896.5758 96.4602 96.4602 77.49504 34802.71 34998.109 35111.074 -172.35751 3.8642149 47.543727 5.5051148 -199.6672 -2396.3895
5100 571.90232 1724.4293 -1896.7853 96.4602 96.4602 77.496822 34843.495 35021.145 35029.466 -172.356 3.1414995 -31.563775 5.5045975 -200.1171 -2396.0271
5110 571.19185 1722.287 -1894.6487 96.4602 96.4602 77.498508 34854.592 35074.818 35010.58 -172.3617 2.9914714 -48.085451 5.5041083 -200.56702 -2395.6849
5120 570.79748 1721.0979 -1893.4484 96.4602 96.4602 77.500065 34916.39 35105.666 34944.06 -172.35055 2.4021316 -112.41992 5.5036563 -201.01694 -2395.369
5130 568.89567 1715.3635 -1887.6916 96.4602 96.4602 77.501435 34980.992 35192.78 34924.36 -172.32817 2.2359833 -130.19713 5.5032585 -201.46687 -2395.0914
5140 570.17265 1719.2139 -1891.5473 96.4602 96.4602 77.5026 34900.677 35189.818 34903.97 -172.33346 2.0655268 -148.95398 5.5029205 -201.91681 -2394.8555
5150 572.27739 1725.5602 -1897.8961 96.4602 96.4602 77.503535 34922.25 35090.551 34817.494 -172.33596 1.2884577 -234.11752 5.5026491 -202.36675 -2394.6664
5160 570.54631 1720.3405 -1892.6514 96.4602 96.4602 77.504165 35069.702 35074.241 34803.853 -172.31081 1.1677577 -246.87429 5.5024662 -202.8167 -2394.5391
5170 570.63595 1720.6108 -1892.9299 96.4602 96.4602 77.504483 35071.706 35025.492 34834.203 -172.31909 1.4501869 -216.07745 5.5023738 -203.26666 -2394.4748
5180 571.9925 1724.7012 -1897.0458 96.4602 96.4602 77.504532 34986.925 34960.994 34872.552 -172.34467 1.8050742 -177.6595 5.5023595 -203.71661 -2394.4648
5190 570.08341 1718.9448 -1891.2685 96.4602 96.4602 77.504378 35020.01 34969.446 34966.217 -172.32374 2.6545421 -84.211387 5.5024042 -204.16656 -2394.4961
5200 568.7506 1714.9261 -1887.2349 96.4602 96.4602 77.504113 35099.435 35036.729 34923.956 -172.30884 2.2629584 -126.84348 5.5024811 -204.61651 -2394.5498
5210 569.80815 1718.1148 -1890.4385 96.4602 96.4602 77.503704 35077.706 35081.363 34830.106 -172.3237 1.4035864 -221.26793 5.5025999 -205.06646 -2394.6328
5220 571.74209 1723.9461 -1896.289 96.4602 96.4602 77.503055 34985.949 35057.357 34803.868 -172.34286 1.1590229 -248.41645 5.5027883 -205.51641 -2394.764
5230 572.633 1726.6325 -1898.9762 96.4602 96.4602 77.502145 34955.975 34964.1 34863 -172.34376 1.687361 -190.56123 5.5030525 -205.96635 -2394.9483
5240 572.46766 1726.1339 -1898.491 96.4602 96.4602 77.50105 34999.264 34834.474 34974.896 -172.35703 2.6970372 -80.201369 5.5033703 -206.41628 -2395.1705
5250 571.16836 1722.2162 -1894.5712 96.4602 96.4602 77.499894 35056.655 34843.382 35024.022 -172.355 3.1303603 -32.697128 5.5037057 -206.86621 -2395.4057
5260 569.93257 1718.49 -1890.8368 96.4602 96.4602 77.498744 35071.708 34895.6 35066.833 -172.34681 3.5050908 8.4995953 5.5040397 -207.31613 -2395.6401
5270 569.01297 1715.7172 -1888.0684 96.4602 96.4602 77.497648 35040.807 34967.931 35107.556 -172.35123 3.8635354 47.68457 5.5043577 -207.76605 -2395.8636
5280 569.62356 1717.5582 -1889.9152 96.4602 96.4602 77.496642 35013.198 34992.54 35078.479 -172.35693 3.5860548 17.196667 5.5046498 -208.21596 -2396.0688
5290 570.08966 1718.9636 -1891.3127 96.4602 96.4602 77.4957 35018.147 34960.273 35080.539 -172.3491 3.5914545 17.934136 5.5049233 -208.66586 -2396.2609
5300 571.4682 1723.1203 -1895.4845 96.4602 96.4602 77.494809 35028.584 34896.464 35038.271 -172.36425 3.1965425 -25.584178 5.505182 -209.11576 -2396.4426
5310 570.60786 1720.5261 -1892.8803 96.4602 96.4602 77.493926 35099.295 34890.21 35038.352 -172.3542 3.1842942 -26.742089 5.5054382 -209.56566 -2396.6223
5320 570.12501 1719.0702 -1891.4166 96.4602 96.4602 77.493048 35093.619 34909.948 35057.526 -172.34639 3.3468374 -8.7998917 5.505693 -210.01554 -2396.8011
5330 572.45841 1726.106 -1898.4535 96.4602 96.4602 77.492184 35029.028 34840.336 35012.955 -172.34745 2.9288667 -54.583097 5.5059439 -210.46543 -2396.9772
5340 574.05154 1730.9097 -1903.2508 96.4602 96.4602 77.491297 34958.332 34765.773 35037.3 -172.34106 3.1387907 -31.482567 5.5062013 -210.91531 -2397.1576
5350 574.13071 1731.1484 -1903.4736 96.4602 96.4602 77.490404 34985.691 34743.548 35038.627 -172.32517 3.1368133 -31.408925 5.5064606 -211.36518 -2397.3396
5360 572.09425 1725.008 -1897.3206 96.4602 96.4602 77.489508 35067.982 34826.669 35043.232 -172.31255 3.1652912 -28.061302 5.5067207 -211.81505 -2397.522
5370 571.1821 1722.2576 -1894.5852 96.4602 96.4602 77.488612 35048.352 34931.272 35041.451 -172.32758 3.1400147 -31.09925 5.5069807 -212.26491 -2397.7045
5380 572.71231 1726.8716 -1899.2089 96.4602 96.4602 77.487709 34991.736 34920.52 35008.683 -172.33729 2.830714 -65.133651 5.5072428 -212.71477 -2397.8883
5390 571.39834 1722.9096 -1895.2472 96.4602 96.4602 77.486772 35015.042 34964.69 35047.68 -172.33756 3.1750066 -27.451403 5.5075147 -213.16462 -2398.079
5400 570.80475 1721.1198 -1893.4665 96.4602 96.4602 77.485839 34996.578 34991.417 35096.785 -172.34665 3.6131444 20.343462 5.5077857 -213.61447 -2398.2693
5410 571.0982 1722.0046 -1894.3636 96.4602 96.4602 77.484964 34935.959 35000.605 35141.396 -172.35891 4.0115137 63.727198 5.5080395 -214.06431 -2398.4478
5420 570.48245 1720.148 -1892.4947 96.4602 96.4602 77.484196 35012.379 34965.047 35156.084 -172.34669 4.1337908 77.337211 5.5082625 -214.51414 -2398.6047
5430 571.83101 1724.2142 -1896.5753 96.4602 96.4602 77.483541 35042.385 34888.837 35108.726 -172.36107 3.6950344 29.061045 5.5084526 -214.96398 -2398.7384
5440 571.67483 1723.7433 -1896.1162 96.4602 96.4602 77.482955 35069.046 34855.685 35125.724 -172.37291 3.8447689 45.234995 5.508623 -215.41381 -2398.8582
5450 571.33573 1722.7209 -1895.0822 96.4602 96.4602 77.482445 35074.271 34837.133 35163.042 -172.36133 4.1772976 81.838055 5.5087709 -215.86363 -2398.9622
5460 571.8838 1724.3734 -1896.7277 96.4602 96.4602 77.482048 35043.554 34821.733 35165.905 -172.35423 4.197167 84.143777 5.5088861 -216.31346 -2399.0433
5470 572.71713 1726.8861 -1899.2592 96.4602 96.4602 77.481759 35054.848 34803.168 35106.929 -172.37306 3.657649 24.763454 5.5089699 -216.76328 -2399.1022
5480 572.63058 1726.6252 -1899.0162 96.4602 96.4602 77.481514 35097.449 34790.387 35083.357 -172.39101 3.4420701 0.84707557 5.5090411 -217.2131 -2399.1522
5490 571.14285 1722.1393 -1894.5143 96.4602 96.4602 77.48129 35120.576 34818.858 35144.471 -172.37499 3.9950191 61.646581 5.5091061 -217.66292 -2399.1979
5500 572.07916 1724.9625 -1897.376 96.4602 96.4602 77.481142 35013.065 34838.828 35169.275 -172.41355 4.2261774 86.242485 5.5091491 -218.11273 -2399.2282
5510 570.90374 1721.4183 -1893.8229 96.4602 96.4602 77.481109 34888.369 34969.085 35252.067 -172.40463 4.9808722 168.98804 5.5091587 -218.56255 -2399.2349
5520 568.6827 1714.7213 -1887.0939 96.4602 96.4602 77.481277 34874.32 35058.294 35334.387 -172.37258 5.7300254 251.545 5.5091099 -219.01237 -2399.2004
5530 570.1175 1719.0476 -1891.4204 96.4602 96.4602 77.481726 34834.564 35008.635 35303.678 -172.37278 5.4552197 221.46438 5.5089797 -219.46219 -2399.1085
5540 573.74835 1729.9955 -1902.3888 96.4602 96.4602 77.482407 34771.818 34932.476 35155.788 -172.39332 4.1159634 74.530391 5.5087819 -219.91201 -2398.9692
5550 575.53382 1735.3792 -1907.7913 96.4602 96.4602 77.483153 34822.838 34852.395 35039.322 -172.41213 3.0644043 -40.887453 5.5085653 -220.36183 -2398.8172
5560 574.58303 1732.5123 -1904.9153 96.4602 96.4602 77.483832 34911.548 34862.274 35010.039 -172.40303 2.8039823 -69.219232 5.5083683 -220.81167 -2398.6792
5570 573.53617 1729.3557 -1901.746 96.4602 96.4602 77.484407 34946.994 34891.849 35030.772 -172.39026 2.9986452 -47.679627 5.5082014 -221.2615 -2398.5624
5580 572.24734 1725.4696 -1897.8514 96.4602 96.4602 77.484906 34999.183 34902.727 35071.61 -172.38177 3.3767609 -6.1405491 5.5080565 -221.71134 -2398.4608
5590 570.66314 1720.6928 -1893.0661 96.4602 96.4602 77.485376 35116.162 34905.2 35075.925 -172.37323 3.4207848 -1.1664294 5.5079202 -222.16118 -2398.3652
5600 570.19042 1719.2675 -1891.6579 96.4602 96.4602 77.485823 35228.412 34846.249 35063.404 -172.39045 3.314968 -13.05997 5.5077903 -222.61102 -2398.2741
5610 568.12539 1713.0409 -1885.4078 96.4602 96.4602 77.486242 35291.819 34921.432 35071.079 -172.36694 3.3865609 -4.796347 5.5076686 -223.06087 -2398.1888
5620 570.21519 1719.3422 -1891.7267 96.4602 96.4602 77.486634 35131.893 34941.577 35038.972 -172.3845 3.101154 -36.353894 5.507555 -223.51071 -2398.1091
5630 573.42054 1729.0071 -1901.3895 96.4602 96.4602 77.486975 34940.742 34846.079 35066.68 -172.38236 3.3583027 -8.1667994 5.5074559 -223.96056 -2398.0396
5640 573.66362 1729.74 -1902.1332 96.4602 96.4602 77.487287 34928.037 34856.518 35038.153 -172.39312 3.1034698 -36.256171 5.5073653 -224.41042 -2397.9761
5650 572.95735 1727.6105 -1899.9973 96.4602 96.4602 77.487542 34985.554 34905.172 34986.62 -172.38686 2.6348979 -87.432345 5.5072915 -224.86027 -2397.9244
5660 572.38346 1725.88 -1898.2624 96.4602 96.4602 77.487689 35042.528 34891.593 34995.515 -172.38235 2.7172991 -78.329935 5.5072486 -225.31012 -2397.8944
5670 571.33704 1722.7248 -1895.1013 96.4602 96.4602 77.487736 35101.387 34925.495 34984.52 -172.37655 2.6164877 -89.25957 5.5072349 -225.75998 -2397.8848
5680 571.28274 1722.5611 -1894.9404 96.4602 96.4602 77.487673 35112.779 34946.786 34951.376 -172.37936 2.3133684 -122.49181 5.5072532 -226.20984 -2397.8976
5690 573.41734 1728.9974 -1901.3734 96.4602 96.4602 77.487466 35044.754 34909.865 34894.083 -172.37595 1.7867656 -180.07523 5.5073133 -226.65969 -2397.9396
5700 576.19454 1737.3714 -1909.7289 96.4602 96.4602 77.487049 34995.234 34851.324 34803.853 -172.35747 0.95408869 -270.89095 5.5074346 -227.10954 -2398.0242
5710 575.72288 1735.9492 -1908.309 96.4602 96.4602 77.486338 35070.647 34802.263 34828.52 -172.35974 1.1707838 -247.22187 5.5076409 -227.55939 -2398.1679
5720 574.10172 1731.061 -1903.425 96.4602 96.4602 77.485375 35083.229 34791.317 34961.529 -172.36396 2.3743957 -115.56431 5.5079205 -228.00924 -2398.3633
5730 573.79088 1730.1237 -1902.4999 96.4602 96.4602 77.484299 35049.096 34809.735 35012.684 -172.37612 2.8300265 -65.917977 5.5082327 -228.45907 -2398.5821
5740 570.98567 1721.6653 -1894.0499 96.4602 96.4602 77.483194 35175.126 34808.811 35111.591 -172.38455 3.720968 31.437492 5.5085535 -228.90891 -2398.8073
5750 566.28361 1707.4874 -1879.85 96.4602 96.4602 77.482173 35324.183 34901.089 35243.17 -172.3626 4.9065054 161.58457 5.5088499 -229.35873 -2399.0161
5760 565.35253 1704.68 -1877.0672 96.4602 96.4602 77.481369 35335.618 34969.352 35252.104 -172.38723 4.9818192 169.38951 5.5090833 -229.80855 -2399.1809
5770 567.46228 1711.0414 -1883.4199 96.4602 96.4602 77.480783 35277.312 34979.185 35138.43 -172.37848 3.9339997 54.894582 5.5092532 -230.25837 -2399.3006
5780 571.71967 1723.8785 -1896.2874 96.4602 96.4602 77.480281 35117.137 34948.332 34991.677 -172.40881 2.5914322 -92.563473 5.5093991 -230.70818 -2399.403
5790 574.54034 1732.3836 -1904.7921 96.4602 96.4602 77.479696 35027.56 34873.614 34926.181 -172.40853 1.9853468 -158.87951 5.5095688 -231.15799 -2399.5217
5800 575.54442 1735.4111 -1907.815 96.4602 96.4602 77.478956 34975.739 34814.101 34958.823 -172.40384 2.2734307 -127.27756 5.5097838 -231.6078 -2399.6721
5810 575.26954 1734.5823 -1906.9655 96.4602 96.4602 77.478095 34932.038 34824.731 35021.859 -172.38319 2.8351364 -65.447443 5.5100334 -232.0576 -2399.847
5820 574.10803 1731.0801 -1903.4623 96.4602 96.4602 77.477186 34873.599 34958.459 35047.736 -172.38222 3.0598257 -40.846979 5.5102974 -232.5074 -2400.0322
5830 572.71146 1726.869 -1899.2353 96.4602 96.4602 77.476264 34885.144 35032.269 35079.396 -172.36622 3.3347243 -10.481065 5.510565 -232.95719 -2400.2201
5840 573.03036 1727.8306 -1900.1802 96.4602 96.4602 77.475368 34843.544 35009.751 35131.508 -172.34956 3.7968036 40.374311 5.5108251 -233.40697 -2400.4029
5850 572.98109 1727.682 -1900.0277 96.4602 96.4602 77.47455 34797.326 35036.143 35166.589 -172.34567 4.1063219 74.307671 5.5110626 -233.85675 -2400.57
5860 570.46991 1720.1102 -1892.4371 96.4602 96.4602 77.473865 34868.148 35039.382 35287.898 -172.32689 5.2033505 194.65491 5.5112615 -234.30653 -2400.7103
5870 570.87994 1721.3465 -1893.6993 96.4602 96.4602 77.473414 34966.5 34976.905 35233.712 -172.35273 4.7064234 139.83625 5.5113924 -234.7563 -2400.8027
5880 571.16914 1722.2185 -1894.5738 96.4602 96.4602 77.473147 35062.069 34934.005 35173.796 -172.35527 4.1556381 79.546152 5.5114698 -235.20607 -2400.8572
5890 568.82223 1715.142 -1887.4896 96.4602 96.4602 77.472995 35190.163 34972.624 35195.367 -172.34762 4.3496225 100.90374 5.511514 -235.65584 -2400.8883
5900 568.48423 1714.1229 -1886.4951 96.4602 96.4602 77.472957 35175.444 35079.605 35138.814 -172.37224 3.8361782 44.297024 5.5115251 -236.10561 -2400.8961
5910 569.57344 1717.4071 -1889.7949 96.4602 96.4602 77.472969 35085.328 35192.99 35031.896 -172.38775 2.8614036 -62.604568 5.5115216 -236.55538 -2400.8937
5920 570.63429 1720.6058 -1892.9855 96.4602 96.4602 77.472901 35094.081 35224.517 34909.609 -172.37966 1.7411948 -184.98614 5.5115412 -237.00515 -2400.9074
5930 568.03942 1712.7817 -1885.1613 96.4602 96.4602 77.472641 35201.975 35220.371 34999.607 -172.37963 2.5606903 -95.352612 5.5116166 -237.45492 -2400.9601
5940 567.51411 1711.1977 -1883.606 96.4602 96.4602 77.472284 35156.613 35162.828 35150.803 -172.40829 3.9431947 55.341369 5.5117204 -237.90469 -2401.033
5950 568.15446 1713.1285 -1885.5287 96.4602 96.4602 77.471999 35122.721 35075.67 35228.205 -172.40019 4.6458517 132.34316 5.5118031 -238.35445 -2401.0913
5960 568.71407 1714.8159 -1887.2025 96.4602 96.4602 77.471874 35105.085 35049.848 35229.698 -172.3866 4.655643 133.66152 5.5118394 -238.80422 -2401.1169
5970 569.74799 1717.9334 -1890.3343 96.4602 96.4602 77.47191 35010.561 35083.949 35211.7 -172.40093 4.4939255 115.71386 5.511829 -239.25398 -2401.1095
5980 569.42123 1716.9482 -1889.336 96.4602 96.4602 77.472084 35019.333 35088.146 35213.248 -172.38784 4.5081408 117.50518 5.5117786 -239.70374 -2401.074
5990 570.61431 1720.5456 -1892.9243 96.4602 96.4602 77.472386 34987.237 35043.582 35182.066 -172.37869 4.2254245 86.747395 5.5116908 -240.15351 -2401.0122
6000 574.8128 1733.2051 -1905.5862 96.4602 96.4602 77.472776 34830.56 34942.809 35104.582 -172.38114 3.5224312 9.8108524 5.5115775 -240.60328 -2400.9326
6010 578.03571 1742.923 -1915.3263 96.4602 96.4602 77.473153 34760.642 34901.225 34965.272 -172.40334 2.2573041 -128.96907 5.511468 -241.05305 -2400.8558
6020 573.96166 1730.6387 -1903.0419 96.4602 96.4602 77.473377 34926.573 35066.114 34936.13 -172.40326 1.9937043 -157.79847 5.5114032 -241.50282 -2400.8105
6030 570.55234 1720.3587 -1892.7577 96.4602 96.4602 77.47341 35065.116 35155.385 34970.286 -172.39894 2.3056702 -123.59638 5.5113936 -241.95259 -2400.8038
6040 570.08762 1718.9575 -1891.3531 96.4602 96.4602 77.473301 35025.172 35143.281 35062.526 -172.39565 3.1470259 -31.50812 5.5114251 -242.40236 -2400.8259
6050 570.32302 1719.6673 -1892.053 96.4602 96.4602 77.473155 35004.371 35114.69 35097.194 -172.3857 3.4604385 2.9539422 5.5114676 -242.85213 -2400.8558
6060 571.1227 1722.0785 -1894.4729 96.4602 96.4602 77.473004 35040.02 35103.742 35023.324 -172.39438 2.7846059 -71.126388 5.5115113 -243.3019 -2400.8864
6070 570.25175 1719.4524 -1891.8272 96.4602 96.4602 77.472788 35092.619 35092.202 35058.94 -172.37475 3.1042025 -35.81387 5.5115741 -243.75167 -2400.9304
6080 570.41185 1719.9351 -1892.2925 96.4602 96.4602 77.472538 35052.127 35086.059 35102.186 -172.35741 3.4935006 7.081472 5.5116466 -244.20144 -2400.9813
6090 572.47252 1726.1486 -1898.5101 96.4602 96.4602 77.472292 34963.484 35108.617 35018.905 -172.36155 2.7296099 -76.545176 5.5117181 -244.65121 -2401.0315
6100 573.96491 1730.6485 -1902.9978 96.4602 96.4602 77.471965 34940.694 35113.914 34929.527 -172.34927 1.9062288 -166.38153 5.5118129 -245.10097 -2401.0979
6110 574.13031 1731.1472 -1903.5024 96.4602 96.4602 77.471456 34941.123 35166.655 34879.756 -172.35513 1.4456505 -216.86698 5.5119608 -245.55073 -2401.2011
6120 570.43325 1719.9996 -1892.3486 96.4602 96.4602 77.470723 35013.899 35309.047 34954.225 -172.34893 2.1161702 -143.42642 5.5121735 -246.00049 -2401.3498
6130 568.68138 1714.7173 -1887.0623 96.4602 96.4602 77.469845 35058.165 35355.106 35000.363 -172.34494 2.5261324 -98.520653 5.5124283 -246.45024 -2401.5283
6140 570.68512 1720.7591 -1893.1083 96.4602 96.4602 77.468872 35043.269 35286.408 34932.223 -172.34921 1.8912928 -168.02673 5.5127108 -246.89999 -2401.7262
6150 571.95718 1724.5947 -1896.9478 96.4602 96.4602 77.46774 35046.754 35221.065 34893.276 -172.35306 1.5213214 -208.56145 5.5130393 -247.34974 -2401.9558
6160 572.76228 1727.0223 -1899.3992 96.4602 96.4602 77.466405 35066.728 35169.954 34865.557 -172.37693 1.2547412 -238.15293 5.5134268 -247.79947 -2402.2266
6170 573.21466 1728.3863 -1900.7789 96.4602 96.4602 77.464844 35059.351 35132.688 34883.67 -172.3926 1.4030744 -222.23086 5.5138801 -248.2492 -2402.5432
6180 572.87388 1727.3588 -1899.7508 96.4602 96.4602 77.463086 35049.786 35091.73 34971.997 -172.39201 2.188378 -136.37121 5.5143904 -248.69891 -2402.9004
6190 572.47516 1726.1565 -1898.5632 96.4602 96.4602 77.46123 35014.916 35111.124 35031.944 -172.40669 2.7153438 -79.028612 5.5149292 -249.14862 -2403.2783
6200 573.17612 1728.2701 -1900.706 96.4602 96.4602 77.459343 34968.401 35131.001 35022.568 -172.43588 2.6101498 -91.051748 5.5154768 -249.59832 -2403.6628
6210 573.13343 1728.1414 -1900.5745 96.4602 96.4602 77.457425 35016.477 35084.406 35041.089 -172.43314 2.754497 -75.222339 5.5160336 -250.048 -2404.0537
6220 571.57707 1723.4486 -1895.8898 96.4602 96.4602 77.455491 35163.115 35042.812 35067.305 -172.44123 2.9708334 -51.720068 5.516595 -250.49767 -2404.4482
6230 572.03866 1724.8404 -1897.2698 96.4602 96.4602 77.453563 35238.033 34990.149 35023.642 -172.42939 2.5444753 -98.088264 5.5171547 -250.94733 -2404.8414
6240 574.8098 1733.1961 -1905.6368 96.4602 96.4602 77.451585 35233.3 34888.987 34937.159 -172.4407 1.7294602 -187.34674 5.5177287 -251.39699 -2405.2437
6250 574.18751 1731.3197 -1903.767 96.4602 96.4602 77.449478 35285.789 34846.254 34990.558 -172.44724 2.1923116 -136.90315 5.5183403 -251.84662 -2405.6723
6260 572.95797 1727.6123 -1900.0511 96.4602 96.4602 77.447283 35316.645 34928.715 34994.73 -172.43877 2.2008713 -135.81109 5.5189774 -252.29625 -2406.1194
6270 573.81298 1730.1904 -1902.6269 96.4602 96.4602 77.444999 35282.765 35028.835 34891.33 -172.43652 1.2245271 -242.41648 5.5196405 -252.74586 -2406.584
6280 575.45562 1735.1434 -1907.5755 96.4602 96.4602 77.442521 35251.797 35013.1 34840.412 -172.43211 0.72587094 -296.81205 5.5203599 -253.19546 -2407.0868
6290 574.54208 1732.3888 -1904.8163 96.4602 96.4602 77.439795 35294.154 35015.535 34892.577 -172.42751 1.1679507 -248.47153 5.521151 -253.64505 -2407.6399
6300 570.99279 1721.6868 -1894.1063 96.4602 96.4602 77.436884 35397.016 35119.05 34982.047 -172.4195 1.9486871 -163.08672 5.5219961 -254.09462 -2408.2323
6310 571.2942 1722.5956 -1895.0397 96.4602 96.4602 77.433882 35385.165 35120.623 35002.105 -172.44409 2.0978604 -147.24067 5.5228675 -254.54417 -2408.844
6320 573.0914 1728.0146 -1900.4674 96.4602 96.4602 77.430824 35293.463 35052.113 35050.877 -172.45275 2.5067414 -102.75958 5.523755 -254.9937 -2409.4677
6330 574.95943 1733.6472 -1906.1066 96.4602 96.4602 77.427764 35212.715 34944.265 35119.379 -172.45936 3.0960235 -38.55071 5.5246433 -255.44321 -2410.093
6340 576.00374 1736.7961 -1909.2762 96.4602 96.4602 77.424768 35197.845 34900.024 35127.38 -172.4801 3.1340207 -34.754037 5.5255131 -255.89271 -2410.7059
6350 573.95369 1730.6147 -1903.086 96.4602 96.4602 77.421842 35328.542 34974.071 35105.071 -172.4713 2.8902328 -61.168662 5.5263624 -256.34219 -2411.3042
6360 572.55026 1726.383 -1898.8383 96.4602 96.4602 77.418953 35439.522 35043.983 35057.889 -172.45536 2.417724 -112.40405 5.5272009 -256.79166 -2411.8944
6370 572.08411 1724.9774 -1897.4347 96.4602 96.4602 77.416037 35441.588 35182.647 34981.894 -172.45733 1.6836705 -192.49201 5.5280475 -257.2411 -2412.4891
6380 570.25783 1719.4707 -1891.9175 96.4602 96.4602 77.413013 35444.617 35346.986 34983.547 -172.44672 1.6581775 -195.08107 5.5289252 -257.69053 -2413.105
6390 569.50891 1717.2125 -1889.6685 96.4602 96.4602 77.409875 35454.403 35396.726 35011.231 -172.45601 1.8732231 -171.8017 5.5298363 -258.13994 -2413.7447
6400 570.45541 1720.0665 -1892.5289 96.4602 96.4602 77.406655 35374.766 35378.276 35064.318 -172.46245 2.3197595 -123.23142 5.5307707 -258.58934 -2414.4017
6410 572.0067 1724.744 -1897.2188 96.4602 96.4602 77.403411 35262.803 35373.404 35089.778 -172.47474 2.5134699 -102.32316 5.5317124 -259.03871 -2415.0646
6420 571.67442 1723.7421 -1896.1917 96.4602 96.4602 77.400161 35359.476 35378.926 35037.223 -172.44965 1.9850286 -159.43885 5.5326558 -259.48807 -2415.7285
6430 573.43791 1729.0594 -1901.523 96.4602 96.4602 77.396842 35383.897 35338.255 34963.18 -172.46355 1.2649923 -238.13953 5.5336193 -259.9374 -2416.4051
6440 572.4765 1726.1606 -1898.6405 96.4602 96.4602 77.393386 35409.168 35340.93 35052.36 -172.47996 2.0418655 -153.80903 5.5346225 -260.38672 -2417.1097
6450 570.34612 1719.7369 -1892.2151 96.4602 96.4602 77.389884 35418.605 35394.594 35189.074 -172.47818 3.2514629 -22.009166 5.5356391 -260.83601 -2417.8264
6460 570.43426 1720.0027 -1892.4735 96.4602 96.4602 77.386479 35396.688 35397.813 35229.281 -172.47079 3.5752266 13.421571 5.5366273 -261.28529 -2418.5248
6470 571.79195 1724.0965 -1896.5874 96.4602 96.4602 77.383212 35423.555 35332.413 35180.267 -172.49089 3.0859372 -40.176501 5.5375756 -261.73455 -2419.1949
6480 573.6631 1729.7385 -1902.2329 96.4602 96.4602 77.380025 35394.763 35259.582 35163.044 -172.49445 2.8870208 -61.871717 5.5385007 -262.18379 -2419.8476
6490 572.74314 1726.9645 -1899.4472 96.4602 96.4602 77.376895 35398.851 35301.137 35218.342 -172.48262 3.3525311 -10.965676 5.5394094 -262.63301 -2420.4892
6500 571.38944 1722.8828 -1895.3808 96.4602 96.4602 77.373863 35459.277 35384.835 35213.341 -172.49803 3.2697543 -20.221781 5.5402895 -263.08221 -2421.1111
6510 570.82569 1721.183 -1893.6876 96.4602 96.4602 77.370929 35466.726 35402.546 35264.044 -172.50463 3.6987763 26.364152 5.5411413 -263.53139 -2421.713
6520 571.94379 1724.5543 -1897.0757 96.4602 96.4602 77.368146 35385.518 35305.225 35387.293 -172.52138 4.7982404 145.708 5.541949 -263.98056 -2422.2853
6530 572.00059 1724.7256 -1897.2409 96.4602 96.4602 77.365639 35376.977 35239.381 35475.622 -172.51531 5.576523 230.51968 5.5426767 -264.42971 -2422.8024
6540 572.39682 1725.9203 -1898.4594 96.4602 96.4602 77.363487 35443.31 35191.606 35442.372 -172.53909 5.2465897 194.24955 5.5433015 -264.87885 -2423.2466
6550 571.19108 1722.2847 -1894.8091 96.4602 96.4602 77.361652 35511.657 35226.927 35436.464 -172.52437 5.1658901 185.76756 5.5438339 -265.32798 -2423.6247
6560 572.68887 1726.8009 -1899.3484 96.4602 96.4602 77.360099 35422.557 35287.172 35364.493 -172.54753 4.4876071 111.6174 5.5442848 -265.7771 -2423.9446
6570 575.04717 1733.9118 -1906.4509 96.4602 96.4602 77.358737 35310.289 35313.241 35287.884 -172.53911 3.7639549 33.097077 5.5446803 -266.22621 -2424.2243
6580 574.45229 1732.1181 -1904.6579 96.4602 96.4602 77.357477 35321.994 35335.877 35309.305 -172.53986 3.9447701 52.74992 5.545046 -266.67531 -2424.4829
6590 573.58615 1729.5064 -1902.0328 96.4602 96.4602 77.356324 35361.256 35372.635 35304.809 -172.52639 3.8862274 46.636267 5.5453807 -267.12441 -2424.7196
6600 574.54485 1732.3972 -1904.9064 96.4602 96.4602 77.355266 35370.558 35335.569 35257.092 -172.50923 3.4307326 -2.5652205 5.5456878 -267.5735 -2424.9366
6610 575.61431 1735.6219 -1908.1318 96.4602 96.4602 77.354241 35355.498 35341.744 35175.672 -172.50996 2.668596 -85.423359 5.5459853 -268.02258 -2425.1464
6620 577.99497 1742.8001 -1915.304 96.4602 96.4602 77.353159 35251.646 35311.642 35137.246 -172.50386 2.3001195 -125.3684 5.5462994 -268.47166 -2425.3675
6630 578.29656 1743.7095 -1916.2186 96.4602 96.4602 77.351979 35219.058 35284.209 35198.094 -172.5091 2.8456101 -66.1757 5.546642 -268.92073 -2425.6087
6640 573.7102 1729.8805 -1902.4117 96.4602 96.4602 77.350777 35394.685 35310.402 35371.736 -172.53125 4.4314055 105.77987 5.5469909 -269.36979 -2425.8553
6650 568.27332 1713.4869 -1885.9965 96.4602 96.4602 77.349752 35516.092 35434.82 35557.525 -172.50954 6.1239776 290.13016 5.5472884 -269.81885 -2426.0666
6660 570.61706 1720.5539 -1893.0867 96.4602 96.4602 77.349076 35415.264 35462.476 35469.269 -172.53279 5.3068698 200.92592 5.5474845 -270.2679 -2426.2061
6670 574.04198 1730.8809 -1903.4205 96.4602 96.4602 77.348669 35323.707 35360.871 35405.333 -172.53959 4.7143551 136.41899 5.5476027 -270.71695 -2426.2899
6680 574.21499 1731.4026 -1903.9306 96.4602 96.4602 77.348459 35279.945 35272.424 35520.963 -172.52806 5.7737818 251.75374 5.5476637 -271.16599 -2426.3332
6690 573.12303 1728.11 -1900.6196 96.4602 96.4602 77.348548 35308.747 35265.113 35578.114 -172.50953 6.2978031 309.03007 5.5476379 -271.61504 -2426.3148
6700 571.66673 1723.7189 -1896.2147 96.4602 96.4602 77.348992 35393.914 35305.236 35554.27 -172.49574 6.0818835 285.80877 5.547509 -272.06409 -2426.2231
6710 570.66574 1720.7007 -1893.2018 96.4602 96.4602 77.349761 35443.373 35328.777 35546.572 -172.5011 6.0219543 279.19 5.5472857 -272.51314 -2426.0644
6720 569.59112 1717.4604 -1889.9394 96.4602 96.4602 77.350824 35544.472 35367.202 35479.738 -172.47899 5.4171327 213.84802 5.5469772 -272.9622 -2425.8454
6730 569.33515 1716.6886 -1889.1797 96.4602 96.4602 77.352099 35589.27 35411.543 35401.25 -172.49109 4.713479 137.14791 5.5466072 -273.41126 -2425.5834
6740 571.86789 1724.3255 -1896.83 96.4602 96.4602 77.35349 35506.538 35349.172 35353.957 -172.50456 4.298577 91.80764 5.5462032 -273.86034 -2425.2978
6750 571.7827 1724.0686 -1896.5715 96.4602 96.4602 77.354944 35486.175 35347.025 35372.236 -172.50291 4.4852384 112.12764 5.5457811 -274.30942 -2424.9996
6760 573.04069 1727.8617 -1900.3695 96.4602 96.4602 77.356474 35391.009 35327.075 35375.159 -172.50773 4.5326849 117.19637 5.5453372 -274.75851 -2424.6859
6770 574.1708 1731.2693 -1903.7632 96.4602 96.4602 77.358083 35202.975 35411.691 35363.394 -172.49394 4.4429643 107.69011 5.54487 -275.2076 -2424.3557
6780 575.68391 1735.8317 -1908.3329 96.4602 96.4602 77.359756 34983.876 35512.595 35336.312 -172.50121 4.2166613 82.954968 5.5443844 -275.65671 -2424.0128
6790 577.04438 1739.9339 -1912.4508 96.4602 96.4602 77.361466 34833.332 35544.445 35324.15 -172.51696 4.1294679 73.192841 5.543888 -276.10583 -2423.6625
6800 577.35637 1740.8746 -1913.3962 96.4602 96.4602 77.363194 34822.856 35548.754 35284.339 -172.52155 3.7863768 35.805284 5.5433866 -276.55496 -2423.3089
6810 575.63434 1735.6823 -1908.201 96.4602 96.4602 77.364906 34842.397 35619.986 35310.485 -172.51878 4.0483528 64.353369 5.5428896 -277.0041 -2422.9586
6820 573.58459 1729.5017 -1902.0168 96.4602 96.4602 77.366632 34865.649 35680.998 35377.007 -172.51501 4.681609 133.29879 5.5423884 -277.45324 -2422.6047
6830 572.30397 1725.6403 -1898.1543 96.4602 96.4602 77.368444 34965.752 35668.391 35380.083 -172.51394 4.733111 138.91679 5.5418625 -277.9024 -2422.233
6840 571.97182 1724.6388 -1897.1407 96.4602 96.4602 77.370346 35060.785 35630.713 35331.09 -172.50188 4.3052747 92.592388 5.5413105 -278.35157 -2421.8432
6850 575.14231 1734.1987 -1906.7159 96.4602 96.4602 77.372284 35011.798 35482.979 35275.652 -172.5172 3.8232003 39.87348 5.5407479 -278.80075 -2421.4465
6860 575.38025 1734.9161 -1907.4219 96.4602 96.4602 77.3742 35057.005 35414.432 35266.146 -172.50583 3.7585663 33.056384 5.5401917 -279.24994 -2421.0549
6870 572.37964 1725.8685 -1898.3543 96.4602 96.4602 77.37609 35174.723 35436.314 35330.99 -172.48579 4.3754519 100.55246 5.539643 -279.69914 -2420.668
6880 573.5888 1729.5144 -1901.998 96.4602 96.4602 77.378019 35125.187 35387.605 35317.493 -172.48361 4.2759297 89.761703 5.5390833 -280.14836 -2420.2731
6890 576.75321 1739.0559 -1911.5523 96.4602 96.4602 77.379975 35016.434 35292.773 35264.152 -172.49635 3.8131186 39.166166 5.5385153 -280.59758 -2419.8728
6900 576.58137 1738.5378 -1911.0458 96.4602 96.4602 77.381911 35040.614 35260.33 35269.105 -172.50796 3.8854119 46.834749 5.5379534 -281.04682 -2419.4771
6910 575.03396 1733.872 -1906.3716 96.4602 96.4602 77.383829 35047.54 35331.342 35294.885 -172.49967 4.1455047 75.305755 5.5373967 -281.49606 -2419.0848
6920 574.39014 1731.9307 -1904.4329 96.4602 96.4602 77.385764 35010.279 35373.617 35325.218 -172.5022 4.4494454 108.35408 5.536835 -281.94532 -2418.6887
6930 573.45114 1729.0993 -1901.5999 96.4602 96.4602 77.387751 35034.784 35399.408 35327.335 -172.50052 4.494214 113.26011 5.5362581 -282.39459 -2418.2817
6940 573.01498 1727.7842 -1900.2788 96.4602 96.4602 77.389797 35055.591 35393.247 35324.508 -172.49461 4.4936026 113.30264 5.5356644 -282.84387 -2417.8628
6950 573.24708 1728.484 -1900.9723 96.4602 96.4602 77.391897 35068.768 35349.957 35311.837 -172.48823 4.4032436 103.57935 5.5350547 -283.29317 -2417.4328
6960 574.27245 1731.5758 -1904.0644 96.4602 96.4602 77.394034 35100.18 35289.067 35241.295 -172.48861 3.7831337 36.035761 5.5344343 -283.74247 -2416.9957
6970 573.9035 1730.4633 -1902.9406 96.4602 96.4602 77.396129 35184.95 35307.77 35146.203 -172.47727 2.9351322 -56.117238 5.5338263 -284.19179 -2416.5685
6980 572.66926 1726.7418 -1899.2231 96.4602 96.4602 77.398087 35285.21 35286.9 35142.604 -172.48136 2.9278183 -56.968067 5.5332578 -284.64112 -2416.1696
6990 571.32318 1722.683 -1895.1665 96.4602 96.4602 77.399913 35291.089 35269.087 35240.324 -172.48342 3.8484342 43.31468 5.5327278 -285.09046 -2415.7971
7000 571.89654 1724.4119 -1896.8835 96.4602 96.4602 77.401725 35212.238 35180.026 35360.828 -172.47167 4.9757093 166.36013 5.5322019 -285.53981 -2415.4263
Loop time of 683.273 on 1 procs for 6000 steps with 23328 atoms
Pair time (%) = 563.153 (82.42)
Neigh time (%) = 28.4223 (4.15973)
Comm time (%) = 3.35825 (0.491495)
Outpt time (%) = 1.77836 (0.260271)
Other time (%) = 86.5608 (12.6686)
Nlocal: 23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 24400 ave 24400 max 24400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.72909e+06 ave 2.72909e+06 max 2.72909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2729092
Ave neighs/atom = 116.988
Neighbor list builds = 173
Dangerous builds = 0

814
examples/msst/log.msst.15Jan10.linux.4
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@ -1,814 +0,0 @@
LAMMPS (5 Jun 2010)
# lj test of msst shock dynamics.
# Energy in eV, time in ps, distance in angstroms.
units metal
boundary p p p
atom_style atomic
timestep 1e-03
lattice fcc 5.3589
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
## Specify the box as a given number of unit cells.
region box1 block 0 18 0 18 0 18 units lattice
## Instantiate the system.
create_box 1 box1
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
1 by 2 by 2 processor grid
create_atoms 1 region box1
Created 23328 atoms
mass 1 40.00
# Initial velocities correspond to around 300K.
velocity all create 600.0 9999
pair_style lj/cut 10
pair_coeff 1 1 0.01032 3.405
timestep 2e-3
# Equilibrate the system.
fix 2 all nve
thermo 10
run 1000
Memory usage per processor = 4.87158 Mbytes
Step Temp E_pair E_mol TotEng Press
0 600 -1943.9014 0 -134.75058 992.06384
10 586.47212 -1917.4465 0 -149.08565 1305.7368
20 540.13678 -1779.3375 0 -150.68935 2488.8545
30 450.11466 -1508.2891 0 -151.08028 4655.1306
40 332.99843 -1155.1208 0 -151.04685 7357.5162
50 259.2571 -932.72753 0 -151.0022 9086.2087
60 256.22581 -923.67654 0 -151.0913 9257.1571
70 281.12085 -998.79866 0 -151.14863 8759.7887
80 299.37658 -1053.8476 0 -151.1519 8352.9467
90 304.24026 -1068.4941 0 -151.13319 8218.1594
100 301.9683 -1061.6332 0 -151.12284 8244.1277
110 298.97791 -1052.638 0 -151.14442 8297.9287
120 297.60233 -1048.5104 0 -151.16453 8324.6027
130 298.0755 -1049.9634 0 -151.19087 8314.2674
140 299.68136 -1054.8391 0 -151.22445 8279.7647
150 301.14908 -1059.2812 0 -151.24107 8247.0122
160 302.02241 -1061.9402 0 -151.26673 8225.6952
170 302.67945 -1063.9352 0 -151.28053 8208.3529
180 303.69782 -1067.0082 0 -151.28296 8183.5645
190 304.80067 -1070.3553 0 -151.30462 8157.4599
200 305.34701 -1072.0121 0 -151.31415 8143.9451
210 305.10287 -1071.2913 0 -151.32942 8147.9967
220 304.64836 -1069.933 0 -151.34161 8157.9258
230 304.24854 -1068.7467 0 -151.36086 8167.9077
240 303.49153 -1066.4802 0 -151.3769 8185.3553
250 302.94228 -1064.8313 0 -151.38412 8198.4768
260 302.97353 -1064.9458 0 -151.40447 8199.1031
270 303.29952 -1065.95 0 -151.42568 8192.5038
280 303.80278 -1067.4645 0 -151.42278 8181.2679
290 304.08172 -1068.3201 0 -151.43721 8173.5746
300 304.29126 -1068.9506 0 -151.43594 8167.1147
310 304.30122 -1068.9904 0 -151.44576 8164.6406
320 304.22385 -1068.7557 0 -151.44435 8164.2299
330 304.58961 -1069.8565 0 -151.44224 8155.6478
340 305.23543 -1071.8118 0 -151.45025 8142.4812
350 305.40998 -1072.3576 0 -151.46976 8140.1159
360 304.62949 -1070.0134 0 -151.47893 8158.2596
370 303.49253 -1066.5681 0 -151.46179 8184.3139
380 302.89228 -1064.7607 0 -151.46431 8199.1222
390 302.94384 -1064.9148 0 -151.46297 8199.5229
400 303.5588 -1066.7715 0 -151.46545 8187.4418
410 304.15512 -1068.5816 0 -151.47746 8175.3611
420 304.07113 -1068.342 0 -151.49112 8177.2931
430 303.49948 -1066.6197 0 -151.49246 8189.6832
440 302.8027 -1064.5164 0 -151.49011 8204.9363
450 302.25385 -1062.8866 0 -151.51527 8217.1894
460 301.74242 -1061.3428 0 -151.51355 8228.5223
470 301.19173 -1059.6949 0 -151.52614 8240.1144
480 300.92209 -1058.8793 0 -151.52355 8245.8032
490 300.76839 -1058.421 0 -151.52863 8248.777
500 300.8091 -1058.5357 0 -151.52061 8247.7388
510 300.96041 -1058.9756 0 -151.50431 8244.4859
520 300.86716 -1058.7071 0 -151.51692 8246.0818
530 300.63891 -1058.0261 0 -151.52422 8250.9765
540 300.11945 -1056.4578 0 -151.52222 8262.7684
550 299.17571 -1053.6337 0 -151.54372 8284.0294
560 298.3736 -1051.222 0 -151.55057 8302.9265
570 298.13713 -1050.5073 0 -151.54895 8309.7365
580 298.40527 -1051.3261 0 -151.55921 8304.8667
590 298.90452 -1052.8397 0 -151.56743 8294.0355
600 299.55586 -1054.8014 0 -151.56513 8280.0514
610 299.96194 -1056.0442 0 -151.5835 8271.7696
620 299.85571 -1055.712 0 -151.57168 8274.8296
630 299.65339 -1055.1018 0 -151.57149 8280.4601
640 299.43445 -1054.4446 0 -151.57449 8286.7305
650 299.13015 -1053.534 0 -151.58139 8294.9867
660 298.60233 -1051.951 0 -151.58986 8307.6681
670 297.93019 -1049.9074 0 -151.57302 8322.7051
680 297.58969 -1048.8846 0 -151.57684 8330.3195
690 297.39694 -1048.3037 0 -151.57715 8334.3342
700 297.40834 -1048.3481 0 -151.58719 8334.2641
710 297.46767 -1048.5384 0 -151.59857 8333.8311
720 297.15025 -1047.5816 0 -151.59891 8341.7122
730 296.61937 -1045.98 0 -151.59806 8354.4882
740 296.13047 -1044.5154 0 -151.6076 8366.3868
750 295.88431 -1043.7803 0 -151.61471 8372.7971
760 296.03416 -1044.2446 0 -151.6272 8370.5227
770 296.22469 -1044.8152 0 -151.6233 8367.0806
780 296.06222 -1044.3381 0 -151.63605 8370.5714
790 295.67272 -1043.1501 0 -151.62247 8378.4881
800 295.59787 -1042.9189 0 -151.61705 8379.5743
810 295.95596 -1043.9966 0 -151.61496 8371.4843
820 296.35152 -1045.1911 0 -151.6168 8363.0485
830 296.08845 -1044.4084 0 -151.62728 8369.1546
840 295.08889 -1041.4214 0 -151.65416 8391.1685
850 294.30503 -1039.0499 0 -151.64621 8409.1336
860 294.34576 -1039.1562 0 -151.62974 8409.6401
870 294.95241 -1040.9736 0 -151.61792 8397.6863
880 295.41672 -1042.3808 0 -151.62512 8388.1124
890 295.04381 -1041.2653 0 -151.63407 8395.4262
900 294.1272 -1038.4788 0 -151.61133 8414.1765
910 293.44037 -1036.421 0 -151.62446 8428.5023
920 293.45933 -1036.4758 0 -151.62216 8429.3176
930 293.35483 -1036.1584 0 -151.61982 8433.666
940 292.42241 -1033.3532 0 -151.62615 8455.8078
950 291.46277 -1030.4741 0 -151.6406 8479.4577
960 290.89331 -1028.7652 0 -151.6487 8495.0387
970 290.67291 -1028.106 0 -151.65406 8502.017
980 290.92254 -1028.8529 0 -151.6483 8497.4067
990 291.601 -1030.8979 0 -151.64757 8482.2025
1000 292.52278 -1033.692 0 -151.66233 8461.3107
Loop time of 49.6595 on 4 procs for 1000 steps with 23328 atoms
Pair time (%) = 29.4513 (59.3064)
Neigh time (%) = 1.2821 (2.58179)
Comm time (%) = 17.4227 (35.0844)
Outpt time (%) = 0.133337 (0.268503)
Other time (%) = 1.37008 (2.75894)
Nlocal: 5832 ave 5848 max 5803 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost: 10536.8 ave 10591 max 10500 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Neighs: 542187 ave 544823 max 537996 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 2168748
Ave neighs/atom = 92.9676
Neighbor list builds = 22
Dangerous builds = 0
unfix 2
# MSST fix
fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
MSST parameters
Shock in z direction
The cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
The shock velocity = 2.80000e+01
The artificial viscosity (units of mass/length/time) = 3.00000e+02
Initial pressure calculated on first step
Initial volume calculated on first step
Initial energy calculated on first step
End of MSST parameters
# this is needed to make etotal equal the MSST conserved quantity
fix_modify msst energy yes
variable dhug equal f_msst[1]
variable dray equal f_msst[2]
variable lgr_vel equal f_msst[3]
variable lgr_pos equal f_msst[4]
thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
run 6000
v0 calculated to be 8.97521e+05
p0 calculated to be 8.48301e+03
e0 calculated to be -1.51662e+02
initial strain rate of -3.02862e+00 established by reducing temperature by factor of 1.00000e-02
Memory usage per processor = 4.87158 Mbytes
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
1000 289.59755 873.20941 -1024.8717 96.4602 96.4602 96.4602 8449.6554 8430.2727 8472.5135 -151.66233 1.4626139 -10.498474 0 0 8.8202971
1010 290.56016 876.11194 -1027.8313 96.4602 96.4602 96.400544 8480.6433 8453.2614 8500.5894 -151.71934 1.3839256 -66.129411 0.017316523 -0.55980865 5.3468014
1020 290.92366 877.20799 -1028.9923 96.4602 96.4602 96.342646 8518.0926 8480.7174 8551.6774 -151.78434 1.3123575 -96.282921 0.034123058 -1.1192766 1.9774503
1030 291.08785 877.70303 -1029.5475 96.4602 96.4602 96.286414 8556.9733 8510.0103 8611.6095 -151.8445 1.2450756 -115.25369 0.050445769 -1.6784138 -1.3001528
1040 291.35352 878.5041 -1030.3934 96.4602 96.4602 96.231773 8594.0112 8550.7844 8655.9324 -151.88932 1.1783752 -147.60098 0.066306618 -2.2372297 -4.4888689
1050 291.41714 878.69595 -1030.6287 96.4602 96.4602 96.178639 8632.4105 8603.2056 8697.5944 -151.93277 1.1153747 -180.49565 0.081730245 -2.7957332 -7.5906457
1060 291.21134 878.07539 -1030.0753 96.4602 96.4602 96.126927 8674.8025 8658.1366 8744.4119 -151.99989 1.0608017 -206.2389 0.096740965 -3.3539328 -10.611973
1070 291.50117 878.9493 -1030.9912 96.4602 96.4602 96.076562 8711.5457 8687.5435 8787.6808 -152.04189 1.005041 -233.63951 0.11136045 -3.9118366 -13.557848
1080 292.56129 882.14583 -1034.2316 96.4602 96.4602 96.027473 8726.6494 8688.685 8831.2092 -152.08574 0.95299471 -258.99164 0.12560984 -4.469452 -16.432051
1090 293.07321 883.6894 -1035.8258 96.4602 96.4602 95.979591 8743.8971 8710.8675 8882.9755 -152.13643 0.90690979 -274.41195 0.13950882 -5.0267864 -19.240216
1100 292.41868 881.71583 -1033.8997 96.4602 96.4602 95.932861 8790.8258 8770.5998 8936.0474 -152.18392 0.86345695 -286.91083 0.15307353 -5.5838464 -21.98745
1110 291.84752 879.99364 -1032.2252 96.4602 96.4602 95.887231 8839.407 8832.4077 8976.7252 -152.23154 0.81959488 -310.25975 0.1663188 -6.1406388 -24.675239
1120 292.28456 881.31142 -1033.5932 96.4602 96.4602 95.842639 8871.6778 8859.6355 9002.1349 -152.28175 0.77454493 -347.41896 0.17926249 -6.6971695 -27.303382
1130 293.05888 883.64619 -1035.9616 96.4602 96.4602 95.799014 8895.6141 8866.5328 9031.454 -152.31539 0.7303552 -379.31427 0.19192599 -7.2534445 -29.874775
1140 293.06342 883.6599 -1036.0036 96.4602 96.4602 95.756288 8921.0508 8892.112 9084.6067 -152.34368 0.69504736 -386.11252 0.20432812 -7.8094692 -32.397522
1150 292.71986 882.62397 -1035.0164 96.4602 96.4602 95.714426 8945.3635 8934.2873 9142.1993 -152.39241 0.66656438 -387.26001 0.21647975 -8.3652485 -34.878206
1160 293.11953 883.82908 -1036.2736 96.4602 96.4602 95.673396 8951.6619 8972.1771 9176.6278 -152.44455 0.63227561 -410.40353 0.22838974 -8.9207875 -37.31565
1170 293.6879 885.54284 -1038.038 96.4602 96.4602 95.633147 8948.5982 9020.4095 9198.7232 -152.4952 0.59498081 -444.78436 0.24007304 -9.4760909 -39.708196
1180 293.66927 885.48669 -1038.0004 96.4602 96.4602 95.593616 8964.0181 9077.8968 9226.6102 -152.51374 0.55635337 -472.36553 0.25154781 -10.031163 -42.059471
1190 294.2214 887.1515 -1039.7053 96.4602 96.4602 95.554748 8984.4774 9094.1082 9254.0485 -152.55377 0.52259073 -499.46514 0.26283012 -10.586007 -44.373977
1200 295.46911 890.91364 -1043.5104 96.4602 96.4602 95.516491 9001.4441 9073.559 9278.4358 -152.59677 0.48941601 -528.75931 0.27393528 -11.140628 -46.654249
1210 296.15744 892.98914 -1045.6215 96.4602 96.4602 95.478793 9032.1833 9062.1578 9313.7032 -152.63234 0.46124014 -546.38933 0.28487822 -11.695029 -48.90452
1220 296.10872 892.84223 -1045.4938 96.4602 96.4602 95.441614 9074.8589 9082.3056 9351.3677 -152.65159 0.43261419 -560.89267 0.29567025 -12.249213 -51.129074
1230 295.76531 891.80678 -1044.4907 96.4602 96.4602 95.404922 9119.7159 9121.0735 9385.9299 -152.68394 0.40574528 -577.8158 0.30632108 -12.803182 -53.329507
1240 295.46355 890.89688 -1043.6063 96.4602 96.4602 95.368682 9167.9253 9148.8345 9423.1283 -152.70944 0.38010618 -591.46809 0.31684061 -13.356939 -55.507888
1250 295.60138 891.31248 -1044.0701 96.4602 96.4602 95.332864 9205.9431 9160.0862 9455.9041 -152.7576 0.35678618 -608.95099 0.32723769 -13.910488 -57.666315
1260 296.46315 893.91094 -1046.7038 96.4602 96.4602 95.297432 9211.0353 9177.6689 9468.5296 -152.7929 0.32125604 -646.04215 0.33752263 -14.46383 -59.804132
1270 297.17576 896.05963 -1048.8872 96.4602 96.4602 95.262333 9198.6998 9224.1776 9477.4328 -152.82753 0.28432601 -686.38876 0.34771099 -15.016967 -61.922026
1280 297.4303 896.82714 -1049.7003 96.4602 96.4602 95.227509 9205.3268 9280.5229 9485.6861 -152.87314 0.24941623 -726.99952 0.35781955 -15.569902 -64.023845
1290 297.71098 897.67346 -1050.5882 96.4602 96.4602 95.192903 9238.788 9314.6078 9488.0974 -152.91478 0.21085976 -773.14647 0.36786486 -16.122635 -66.112496
1300 298.53156 900.14769 -1053.1005 96.4602 96.4602 95.158453 9271.3659 9324.5715 9482.2672 -152.95279 0.16699223 -827.3155 0.37786476 -16.675167 -68.190711
1310 299.67265 903.58837 -1056.575 96.4602 96.4602 95.124092 9298.5477 9321.3426 9476.3837 -152.98666 0.12266207 -881.4141 0.38783907 -17.2275 -70.261605
1320 299.83272 904.07103 -1057.0775 96.4602 96.4602 95.089754 9352.5799 9331.2109 9492.3539 -153.00644 0.090114717 -913.62523 0.3978064 -17.779634 -72.331884
1330 299.22328 902.2334 -1055.2665 96.4602 96.4602 95.055401 9423.6211 9356.6172 9526.1441 -153.03307 0.070395331 -928.03769 0.40777814 -18.331568 -74.408328
1340 298.84941 901.10609 -1054.1732 96.4602 96.4602 95.021016 9478.4942 9385.6255 9560.7939 -153.06708 0.052318402 -941.63676 0.41775944 -18.883303 -76.494304
1350 298.93704 901.37032 -1054.4672 96.4602 96.4602 94.98658 9525.8012 9413.0032 9576.7486 -153.09689 0.020470152 -974.00133 0.4277553 -19.434838 -78.588684
1360 298.95678 901.42985 -1054.5597 96.4602 96.4602 94.95206 9568.7949 9446.5937 9593.123 -153.12983 -0.010697205 -1006.0646 0.43777565 -19.986172 -80.691546
1370 298.66257 900.54273 -1053.6936 96.4602 96.4602 94.917422 9598.8547 9494.5351 9624.5713 -153.1509 -0.033150651 -1023.2195 0.44783026 -20.537306 -82.807004
1380 298.25839 899.32401 -1052.5109 96.4602 96.4602 94.882648 9621.1285 9545.3069 9663.297 -153.18693 -0.048106559 -1033.2864 0.45792404 -21.088239 -84.938971
1390 298.67063 900.56704 -1053.7902 96.4602 96.4602 94.84773 9631.8356 9571.461 9684.8226 -153.22315 -0.076470385 -1060.7573 0.46806002 -21.638969 -87.086951
1400 299.74824 903.8163 -1057.0826 96.4602 96.4602 94.81264 9628.8772 9575.5558 9699.2864 -153.26626 -0.10954735 -1095.5309 0.4782458 -22.189496 -89.249887
1410 300.94404 907.42192 -1060.723 96.4602 96.4602 94.777343 9615.2884 9580.0585 9719.2582 -153.30112 -0.14007283 -1125.0857 0.48849144 -22.739818 -91.42995
1420 301.26707 908.39596 -1061.7283 96.4602 96.4602 94.741814 9617.8936 9610.8258 9756.2291 -153.33238 -0.15800619 -1137.9684 0.4988047 -23.289935 -93.631707
1430 300.71634 906.73536 -1060.09 96.4602 96.4602 94.706042 9654.2897 9669.1503 9792.988 -153.3546 -0.17826432 -1151.4034 0.50918838 -23.839845 -95.857873
1440 300.04137 904.70016 -1058.0966 96.4602 96.4602 94.670019 9695.8515 9740.9095 9824.8116 -153.3964 -0.20003802 -1170.1262 0.51964496 -24.389546 -98.108089
1450 299.31931 902.52298 -1055.9419 96.4602 96.4602 94.633734 9729.9368 9810.6528 9871.3044 -153.41888 -0.21298982 -1174.5484 0.53017782 -24.939038 -100.38424
1460 298.92254 901.32661 -1054.7738 96.4602 96.4602 94.597188 9756.2325 9861.3964 9922.9502 -153.44716 -0.22120973 -1174.1831 0.54078624 -25.488318 -102.68923
1470 299.55643 903.23795 -1056.7233 96.4602 96.4602 94.560387 9768.1065 9881.5756 9952.8082 -153.48538 -0.24801719 -1195.9624 0.55146852 -26.037384 -105.02066
1480 300.95062 907.44178 -1060.9638 96.4602 96.4602 94.523316 9772.7775 9870.6234 9970.8385 -153.52207 -0.28654863 -1229.9492 0.56222936 -26.586237 -107.37564
1490 302.36898 911.7185 -1065.2721 96.4602 96.4602 94.485943 9786.9696 9852.8579 9983.8027 -153.55358 -0.33149356 -1269.425 0.57307768 -27.134873 -109.75512
1500 303.23952 914.34338 -1067.9273 96.4602 96.4602 94.448231 9820.7104 9861.9289 9986.2391 -153.58394 -0.38751237 -1319.9048 0.58402453 -27.683291 -112.15975
1510 303.12186 913.98861 -1067.6108 96.4602 96.4602 94.410134 9868.4594 9905.6833 10002.856 -153.62221 -0.42943763 -1356.7454 0.59508325 -28.231489 -114.59291
1520 302.90205 913.32584 -1066.9826 96.4602 96.4602 94.37162 9914.6451 9940.9547 10036.999 -153.65678 -0.45586774 -1376.6433 0.6062628 -28.779465 -117.06127
1530 303.65809 915.60549 -1069.3005 96.4602 96.4602 94.332677 9938.301 9947.2044 10062.436 -153.69501 -0.49170106 -1405.8498 0.61756693 -29.327215 -119.56697
1540 305.17159 920.16906 -1073.9024 96.4602 96.4602 94.293283 9947.598 9940.4261 10068.125 -153.73332 -0.54899842 -1455.4369 0.62900204 -29.874739 -122.10801
1550 306.46408 924.06625 -1077.8396 96.4602 96.4602 94.253396 9961.9782 9940.5418 10077.189 -153.77333 -0.60375347 -1502.341 0.64058028 -30.422031 -124.68492
1560 306.57891 924.41248 -1078.2464 96.4602 96.4602 94.21298 9991.55 9967.421 10120.393 -153.83396 -0.62028717 -1515.8488 0.6523122 -30.969091 -127.30538
1570 306.32114 923.63525 -1077.5063 96.4602 96.4602 94.172033 10023.999 10002.572 10181.38 -153.87101 -0.62312638 -1512.3164 0.66419801 -31.515914 -129.97667
1580 306.49193 924.15022 -1078.0594 96.4602 96.4602 94.130575 10053.367 10024.814 10236.695 -153.90915 -0.6335961 -1515.1733 0.67623213 -32.062498 -132.69899
1590 307.08938 925.9517 -1079.9055 96.4602 96.4602 94.088619 10083.123 10037.366 10277.978 -153.95384 -0.66020126 -1532.7625 0.68841105 -32.60884 -135.46904
1600 307.54848 927.336 -1081.3271 96.4602 96.4602 94.046161 10118.138 10054.381 10320.257 -153.99115 -0.68838016 -1550.0599 0.70073558 -33.154936 -138.28562
1610 307.55004 927.34068 -1081.3692 96.4602 96.4602 94.003197 10158.77 10090.34 10368.942 -154.02849 -0.71067556 -1561.6602 0.71320681 -33.700785 -141.15054
1620 307.13495 926.08908 -1080.1543 96.4602 96.4602 93.959731 10205.64 10147.049 10418.723 -154.06525 -0.7334131 -1572.8699 0.72582404 -34.246382 -144.06526
1630 306.94737 925.5235 -1079.6376 96.4602 96.4602 93.915762 10251.553 10213.062 10446.977 -154.11408 -0.7817431 -1606.3114 0.73858712 -34.791725 -147.02755
1640 307.42591 926.9664 -1081.1254 96.4602 96.4602 93.871268 10289.671 10262.738 10458.007 -154.15897 -0.85345453 -1657.7142 0.75150266 -35.336812 -150.03355
1650 308.29909 929.59928 -1083.8105 96.4602 96.4602 93.826207 10322.186 10289.356 10473.61 -154.21118 -0.92006225 -1705.3394 0.76458272 -35.881638 -153.0851
1660 309.06984 931.92327 -1086.1758 96.4602 96.4602 93.780542 10350.992 10321.293 10497.058 -154.25248 -0.98055964 -1745.9676 0.77783827 -36.426201 -156.18734
1670 309.32445 932.69098 -1086.9846 96.4602 96.4602 93.734242 10379.169 10387.223 10523.358 -154.29366 -1.0395096 -1784.633 0.7912778 -36.970497 -159.34388
1680 308.97097 931.62515 -1085.9574 96.4602 96.4602 93.687286 10411.611 10468.933 10569.718 -154.33226 -1.0747389 -1804.1601 0.80490801 -37.514521 -162.55969
1690 309.08628 931.97284 -1086.348 96.4602 96.4602 93.63967 10438.788 10522.864 10621.444 -154.37517 -1.1045275 -1819.2483 0.81872986 -38.058272 -165.84021
1700 309.74223 933.95069 -1088.3777 96.4602 96.4602 93.591394 10475.22 10551.101 10656.284 -154.42701 -1.1580822 -1852.1467 0.83274301 -38.601743 -169.18327
1710 310.05539 934.89496 -1089.3766 96.4602 96.4602 93.542444 10536.43 10575.57 10690.281 -154.48159 -1.2147075 -1886.8349 0.84695195 -39.144932 -172.58777
1720 310.56493 936.43135 -1090.962 96.4602 96.4602 93.492801 10604.368 10582.847 10723.392 -154.5307 -1.2760297 -1923.3827 0.86136232 -39.687835 -176.05585
1730 311.29057 938.61933 -1093.2012 96.4602 96.4602 93.442444 10662.718 10578.889 10765.925 -154.58185 -1.3261106 -1951.5089 0.87597974 -40.230447 -179.59015
1740 311.91256 940.49478 -1095.108 96.4602 96.4602 93.391363 10702.385 10590.724 10820.667 -154.61318 -1.3645053 -1968.4416 0.89080702 -40.772765 -183.19588
1750 312.80046 943.17204 -1097.8425 96.4602 96.4602 93.339562 10725.812 10614.301 10866.87 -154.67042 -1.4140738 -1994.9245 0.90584372 -41.314784 -186.87432
1760 313.60028 945.58369 -1100.323 96.4602 96.4602 93.28703 10770.246 10639.528 10899.846 -154.73929 -1.4843288 -2035.6595 0.92109231 -41.8565 -190.62228
1770 313.60253 945.59046 -1100.3766 96.4602 96.4602 93.233749 10832.532 10675.951 10957.183 -154.78615 -1.5238292 -2053.0853 0.93655858 -42.397908 -194.44334
1780 313.67691 945.81473 -1100.6509 96.4602 96.4602 93.179721 10873.926 10719.567 11027.713 -154.83614 -1.5455161 -2058.3658 0.9522417 -42.939005 -198.34581
1790 314.71253 948.93741 -1103.8313 96.4602 96.4602 93.12496 10879.735 10761.32 11080.683 -154.89391 -1.5966352 -2082.2348 0.96813736 -43.479785 -202.32725
1800 315.79484 952.20085 -1107.1589 96.4602 96.4602 93.069466 10874.375 10811.098 11139.182 -154.95806 -1.6407277 -2101.6028 0.98424595 -44.020246 -206.38577
1810 316.00953 952.84817 -1107.8588 96.4602 96.4602 93.01324 10890.112 10887.086 11209.411 -155.0106 -1.6707897 -2110.2681 1.0005668 -44.560382 -210.52611
1820 316.06751 953.02301 -1108.0828 96.4602 96.4602 92.956294 10918.873 10981.931 11260.853 -155.0598 -1.7357993 -2138.7311 1.0170969 -45.100189 -214.74702
1830 316.75772 955.10416 -1110.2265 96.4602 96.4602 92.898616 10958.624 11054.711 11285.068 -155.12239 -1.8476672 -2195.4477 1.0338394 -45.639663 -219.04138
1840 317.65092 957.79737 -1112.9744 96.4602 96.4602 92.840167 11031.423 11083.968 11308.189 -155.17698 -1.9660286 -2254.3418 1.0508058 -46.1788 -223.40784
1850 318.20658 959.47283 -1114.6973 96.4602 96.4602 92.780902 11133.609 11096.011 11344.018 -155.22449 -2.0669839 -2301.6705 1.0680087 -46.717595 -227.85276
1860 317.98269 958.79774 -1114.0699 96.4602 96.4602 92.720796 11246.119 11123.373 11406.708 -155.27214 -2.1241583 -2323.3189 1.085456 -47.256043 -232.38634
1870 318.00162 958.85482 -1114.1802 96.4602 96.4602 92.659848 11333.64 11164.257 11468.163 -155.32538 -2.1867279 -2347.3849 1.1031479 -47.79414 -237.01513
1880 319.20151 962.47281 -1117.8677 96.4602 96.4602 92.598053 11390.104 11192.729 11500.108 -155.39486 -2.304596 -2402.1487 1.1210853 -48.33188 -241.7336
1890 320.92101 967.65753 -1123.1095 96.4602 96.4602 92.535377 11436.136 11214.198 11518.776 -155.452 -2.4532406 -2471.4254 1.1392785 -48.869259 -246.53669
1900 321.88013 970.54951 -1126.0853 96.4602 96.4602 92.471771 11497.237 11250.82 11558.632 -155.53581 -2.5617233 -2520.8199 1.1577418 -49.406271 -251.4305
1910 321.80243 970.31523 -1125.9053 96.4602 96.4602 92.407209 11560.565 11322.536 11631.112 -155.59008 -2.6172281 -2538.9317 1.1764827 -49.94291 -256.42974
1920 322.37939 972.05492 -1127.6938 96.4602 96.4602 92.341696 11585.545 11404.519 11695.465 -155.63892 -2.6944274 -2566.5043 1.1954994 -50.479172 -261.54007
1930 323.98053 976.88274 -1132.5931 96.4602 96.4602 92.275231 11591.258 11460.265 11745.723 -155.71039 -2.8004861 -2609.5075 1.2147925 -51.01505 -266.75622
1940 324.64781 978.89475 -1134.6658 96.4602 96.4602 92.207801 11626.015 11516.151 11830.587 -155.77109 -2.8433124 -2619.2594 1.2343658 -51.550539 -272.08384
1950 324.29197 977.82182 -1133.6743 96.4602 96.4602 92.139426 11675.824 11595.773 11946.94 -155.85249 -2.8234401 -2598.8481 1.2542134 -52.085634 -277.53832
1960 324.23179 977.64037 -1133.5482 96.4602 96.4602 92.070157 11711.615 11693.435 12045.673 -155.90778 -2.8495448 -2597.3105 1.2743204 -52.620329 -283.11888
1970 324.89331 979.63501 -1135.6172 96.4602 96.4602 92.000025 11742.232 11786.008 12110.274 -155.9822 -2.9493241 -2631.1172 1.294678 -53.154619 -288.81222
1980 326.36933 984.08557 -1140.1431 96.4602 96.4602 91.92902 11770.876 11850.884 12154.339 -156.05754 -3.0977622 -2686.6833 1.3152889 -53.688499 -294.6084
1990 328.11799 989.35822 -1145.4926 96.4602 96.4602 91.857109 11803.77 11893.174 12201.845 -156.13442 -3.2434161 -2740.0808 1.3361629 -54.221964 -300.5079
2000 329.90517 994.74702 -1150.9455 96.4602 96.4602 91.78426 11839.253 11928.8 12255.927 -156.19846 -3.3819994 -2788.2196 1.3573093 -54.755009 -306.51755
2010 331.56677 999.75716 -1156.0322 96.4602 96.4602 91.710446 11879.216 11968.521 12316.537 -156.27502 -3.5093388 -2831.1816 1.3787355 -55.287627 -312.64301
2020 332.63479 1002.9775 -1159.3316 96.4602 96.4602 91.635652 11938.5 12024.349 12386.832 -156.35407 -3.6198573 -2865.8355 1.4004465 -55.819814 -318.89063
2030 333.0486 1004.2253 -1160.6369 96.4602 96.4602 91.559868 12028.654 12094.739 12460.063 -156.41162 -3.7330623 -2898.9423 1.4224447 -56.351564 -325.26542
2040 332.92901 1003.8647 -1160.3472 96.4602 96.4602 91.483088 12144.419 12181.389 12529.904 -156.48257 -3.8580781 -2936.836 1.4447319 -56.88287 -331.76883
2050 333.22693 1004.763 -1161.3177 96.4602 96.4602 91.405302 12240.238 12276.24 12589.203 -156.55469 -4.0143999 -2986.6849 1.4673114 -57.413728 -338.40025
2060 334.68307 1009.1536 -1165.7992 96.4602 96.4602 91.326485 12292.631 12347.2 12649.234 -156.64556 -4.1720205 -3037.2473 1.49019 -57.94413 -345.15918
2070 335.49002 1011.5868 -1168.306 96.4602 96.4602 91.246616 12354.569 12430.872 12736.646 -156.71925 -4.2714178 -3061.9057 1.513374 -58.474072 -352.05654
2080 335.17336 1010.6319 -1167.4119 96.4602 96.4602 91.165701 12445.628 12542.763 12848.262 -156.77992 -4.318895 -3063.8262 1.5368615 -59.003547 -359.10513
2090 333.98379 1007.0451 -1163.898 96.4602 96.4602 91.083776 12570.602 12654.622 12986.857 -156.85287 -4.3022934 -3040.1866 1.5606424 -59.532548 -366.31612
2100 334.04506 1007.2298 -1164.175 96.4602 96.4602 91.000898 12691.465 12717.196 13100.043 -156.9452 -4.3550248 -3043.2928 1.5846999 -60.061071 -373.68757
2110 336.17143 1013.6414 -1170.6726 96.4602 96.4602 90.917093 12772.833 12736.731 13163.019 -157.0312 -4.547013 -3097.9085 1.6090262 -60.58911 -381.19713
2120 339.11116 1022.5054 -1179.6263 96.4602 96.4602 90.832334 12825.066 12755.043 13207.509 -157.12093 -4.7939786 -3172.3497 1.6336298 -61.11666 -388.83073
2130 340.73855 1027.4124 -1184.6232 96.4602 96.4602 90.74657 12882.541 12823.963 13288.869 -157.21079 -4.9476207 -3211.3303 1.6585248 -61.643714 -396.59863
2140 340.81351 1027.6384 -1184.9315 96.4602 96.4602 90.659794 12968.321 12922.597 13423.834 -157.2931 -4.9623954 -3198.1278 1.6837139 -62.170267 -404.52921
2150 340.72775 1027.3798 -1184.7623 96.4602 96.4602 90.57205 13077.52 13014.189 13565.02 -157.38246 -4.9659174 -3180.0609 1.7091835 -62.696313 -412.63522
2160 340.86537 1027.7948 -1185.2727 96.4602 96.4602 90.483394 13190.766 13112.258 13690.708 -157.47792 -5.0190052 -3178.7723 1.7349183 -63.221846 -420.90807
2170 340.86819 1027.8033 -1185.3693 96.4602 96.4602 90.393861 13303.926 13217.443 13823.337 -157.56602 -5.0597417 -3171.7724 1.7609074 -63.746862 -429.34278
2180 341.4443 1029.5404 -1187.1974 96.4602 96.4602 90.303491 13416.235 13294.227 13951.492 -157.65699 -5.1196676 -3170.4227 1.7871397 -64.271356 -437.93964
2190 342.88903 1033.8966 -1191.6311 96.4602 96.4602 90.212314 13513.817 13345.967 14065.977 -157.73444 -5.2285072 -3183.8749 1.8136061 -64.795323 -446.69005
2200 344.43959 1038.572 -1196.417 96.4602 96.4602 90.120345 13573.798 13428.091 14182.906 -157.84508 -5.3305311 -3195.9931 1.8403023 -65.318757 -455.59028
2210 345.49299 1041.7482 -1199.6547 96.4602 96.4602 90.027602 13616.718 13544.473 14316.759 -157.90645 -5.3953089 -3192.2754 1.8672236 -65.841655 -464.64646
2220 347.04713 1046.4344 -1204.4321 96.4602 96.4602 89.934111 13649.767 13661.288 14429.519 -157.99778 -5.526833 -3210.6983 1.8943614 -66.364013 -473.85721
2230 349.04507 1052.4586 -1210.5477 96.4602 96.4602 89.839879 13700.002 13771.764 14504.177 -158.08907 -5.7841102 -3268.2635 1.9217148 -66.885825 -483.20466
2240 351.19488 1058.9409 -1217.1304 96.4602 96.4602 89.744865 13788.514 13864.341 14552.072 -158.1895 -6.1315877 -3353.6904 1.949295 -67.407088 -492.67654
2250 353.48893 1065.858 -1224.1605 96.4602 96.4602 89.648997 13904.21 13940.683 14586.945 -158.30249 -6.5260173 -3453.335 1.9771229 -67.927796 -502.27019
2260 355.39198 1071.5962 -1230.0101 96.4602 96.4602 89.552193 14031.719 14029.864 14632.292 -158.41398 -6.894073 -3543.8217 2.0052229 -68.447945 -511.99569
2270 356.28023 1074.2745 -1232.7833 96.4602 96.4602 89.454379 14178.742 14151.339 14702.224 -158.50881 -7.1914992 -3611.139 2.0336159 -68.967529 -521.8721
2280 356.55016 1075.0884 -1233.6973 96.4602 96.4602 89.355516 14318.234 14275.816 14827.899 -158.60894 -7.3086753 -3624.1851 2.0623133 -69.486541 -531.92736
2290 356.72575 1075.6178 -1234.335 96.4602 96.4602 89.255627 14441.763 14381.19 15004.354 -158.71714 -7.260165 -3587.8907 2.0913086 -70.004976 -542.19581
2300 357.82519 1078.9329 -1237.7565 96.4602 96.4602 89.154785 14569.983 14455.627 15155.317 -158.82362 -7.3092851 -3578.4268 2.1205807 -70.522829 -552.67844
2310 359.58715 1084.2457 -1243.1819 96.4602 96.4602 89.053036 14673.591 14534.927 15288.777 -158.9362 -7.4266454 -3587.7371 2.1501157 -71.040093 -563.35322
2320 361.66675 1090.5162 -1249.5534 96.4602 96.4602 88.950408 14755.179 14609.194 15434.121 -159.03725 -7.5117416 -3586.3979 2.1799061 -71.556763 -574.22094
2330 364.18517 1098.1098 -1257.2535 96.4602 96.4602 88.84693 14865.382 14663.946 15547.612 -159.14364 -7.7193736 -3618.1034 2.2099431 -72.072835 -585.27482
2340 365.86976 1103.1893 -1262.4373 96.4602 96.4602 88.742598 15005.98 14766.436 15641.548 -159.24801 -8.0065398 -3670.5631 2.2402281 -72.588303 -596.49615
2350 366.85798 1106.169 -1265.5265 96.4602 96.4602 88.637387 15127.422 14910.397 15763.71 -159.35745 -8.1961926 -3696.0301 2.2707682 -73.103163 -607.89436
2360 368.6917 1111.6982 -1271.166 96.4602 96.4602 88.531301 15190.328 15042.099 15910.277 -159.46784 -8.3023897 -3698.3201 2.3015624 -73.61741 -619.48875
2370 370.28208 1116.4936 -1276.0592 96.4602 96.4602 88.424367 15280.052 15171.62 16057.398 -159.56563 -8.4169617 -3701.2458 2.3326028 -74.131037 -631.28467
2380 370.97345 1118.5782 -1278.2577 96.4602 96.4602 88.316613 15424.976 15322.649 16194.803 -159.6795 -8.5747393 -3715.037 2.3638809 -74.644042 -643.27757
2390 372.61812 1123.5373 -1283.3168 96.4602 96.4602 88.208054 15556.187 15459.136 16307.412 -159.77951 -8.8402151 -3754.7544 2.3953929 -75.156418 -655.45595
2400 374.92589 1130.4958 -1290.3916 96.4602 96.4602 88.098676 15674.673 15582.936 16410.192 -159.89578 -9.1500655 -3805.4513 2.4271429 -75.668161 -667.80985
2410 376.29388 1134.6207 -1294.6317 96.4602 96.4602 87.988453 15819.909 15714.036 16547.776 -160.011 -9.3283236 -3822.5272 2.4591376 -76.179267 -680.35177
2420 377.10023 1137.052 -1297.183 96.4602 96.4602 87.8774 15963.271 15862.585 16712.275 -160.13101 -9.4050387 -3813.8549 2.4913736 -76.68973 -693.10573
2430 378.62733 1141.6566 -1301.9175 96.4602 96.4602 87.765556 16071.981 15999.374 16879.027 -160.26088 -9.4792382 -3804.0392 2.5238392 -77.199545 -706.07558
2440 380.91173 1148.5446 -1308.9454 96.4602 96.4602 87.652962 16174.561 16104.355 17037.73 -160.40072 -9.5935694 -3803.3239 2.5565223 -77.708709 -719.25541
2450 382.73612 1154.0456 -1314.5517 96.4602 96.4602 87.539653 16311.277 16206.107 17204.45 -160.50608 -9.6873181 -3795.5962 2.5894131 -78.217218 -732.64145
2460 383.95629 1157.7248 -1318.3436 96.4602 96.4602 87.425666 16459.467 16343.768 17377.527 -160.61883 -9.7601018 -3782.4626 2.6225008 -78.725066 -746.23584
2470 384.75537 1160.1342 -1320.8758 96.4602 96.4602 87.311044 16620.491 16508.305 17551.653 -160.7416 -9.8339478 -3769.1705 2.6557728 -79.23225 -760.0371
2480 386.44076 1165.216 -1326.0747 96.4602 96.4602 87.195828 16772.426 16644.438 17714.26 -160.85866 -9.9663523 -3768.232 2.6892172 -79.738767 -774.037
2490 389.28926 1173.805 -1334.7913 96.4602 96.4602 87.080044 16892.542 16752.451 17866.567 -160.98633 -10.149473 -3778.3893 2.7228264 -80.244613 -788.22508
2500 391.66464 1180.9674 -1342.0912 96.4602 96.4602 86.963708 16994.317 16900.422 18034.22 -161.12383 -10.26793 -3773.9746 2.7565958 -80.749785 -802.60113
2510 393.62992 1186.8932 -1348.1454 96.4602 96.4602 86.846846 17108.262 17076.755 18194.692 -161.25224 -10.427568 -3777.4788 2.7905178 -81.254281 -817.16992
2520 396.25121 1194.797 -1356.1761 96.4602 96.4602 86.729475 17247.129 17228.73 18314.397 -161.37911 -10.782457 -3822.4659 2.8245877 -81.758096 -831.91137
2530 399.92711 1205.8808 -1367.3891 96.4602 96.4602 86.611563 17377.667 17362.679 18393.147 -161.50833 -11.335301 -3909.1662 2.8588146 -82.261228 -846.8016
2540 403.51941 1216.7125 -1378.3667 96.4602 96.4602 86.493036 17517.466 17501.013 18471.636 -161.65429 -11.893512 -3996.991 2.8932202 -82.763673 -861.83551
2550 404.67114 1220.1852 -1381.9689 96.4602 96.4602 86.373822 17728.461 17679.61 18614.947 -161.7837 -12.151245 -4020.9573 2.927825 -83.265429 -877.04724
2560 404.21179 1218.8002 -1380.7026 96.4602 96.4602 86.253923 17961.675 17888.103 18828.554 -161.90247 -12.078122 -3975.5887 2.9626288 -83.76649 -892.48984
2570 404.31334 1219.1064 -1381.147 96.4602 96.4602 86.133417 18175.199 18071.398 19060.805 -162.04066 -11.918426 -3912.4289 2.9976087 -84.266852 -908.18605
2580 405.03002 1221.2673 -1383.4161 96.4602 96.4602 86.0124 18384.607 18250.283 19268.879 -162.14877 -11.890472 -3874.1614 3.0327369 -84.766514 -924.11696
2590 405.62771 1223.0695 -1385.3579 96.4602 96.4602 85.890947 18568.099 18449.592 19495.684 -162.28841 -11.768457 -3817.7753 3.0679917 -85.265472 -940.26866
2600 407.10222 1227.5155 -1389.9438 96.4602 96.4602 85.769143 18707.911 18642.384 19718.513 -162.42827 -11.672193 -3765.8583 3.1033484 -85.763723 -956.64114
2610 410.34431 1237.2913 -1399.858 96.4602 96.4602 85.647061 18829.18 18800.854 19880.787 -162.56669 -11.892081 -3774.8855 3.1387856 -86.261266 -973.19797
2620 413.12961 1245.6896 -1408.3866 96.4602 96.4602 85.524709 18999.601 18984.953 20003.573 -162.697 -12.322326 -3823.7804 3.1743014 -86.7581 -989.8988
2630 414.84247 1250.8543 -1413.6813 96.4602 96.4602 85.402049 19191.091 19207.44 20145.709 -162.82692 -12.654609 -3853.7561 3.2099064 -87.254223 -1006.7426
2640 416.78978 1256.726 -1419.6823 96.4602 96.4602 85.279066 19396.406 19370.273 20324.601 -162.95637 -12.796224 -3847.4316 3.2456055 -87.749632 -1023.7577
2650 420.13113 1266.801 -1429.9107 96.4602 96.4602 85.155779 19584.522 19467.953 20500.969 -163.10973 -12.952211 -3844.0558 3.2813927 -88.244326 -1040.9539
2660 422.98739 1275.4133 -1438.6561 96.4602 96.4602 85.032209 19786.204 19599.2 20674.418 -163.24275 -13.131374 -3843.9959 3.3172619 -88.738304 -1058.323
2670 424.94313 1281.3104 -1444.6872 96.4602 96.4602 84.908377 20000.927 19751.402 20887.77 -163.37685 -13.094371 -3804.4015 3.3532073 -89.231564 -1075.8747
2680 426.24091 1285.2235 -1448.7398 96.4602 96.4602 84.784348 20187.13 19920.637 21166.146 -163.51625 -12.697988 -3700.059 3.3892098 -89.724103 -1093.6394
2690 427.75856 1289.7996 -1453.4518 96.4602 96.4602 84.660254 20361.491 20081.662 21452.076 -163.65222 -12.262257 -3588.254 3.4252313 -90.215923 -1111.6284
2700 431.1246 1299.949 -1463.7644 96.4602 96.4602 84.536227 20510.543 20215.68 21665.21 -163.81537 -12.235703 -3549.1514 3.4612333 -90.707022 -1129.7918
2710 434.14815 1309.0658 -1473.0154 96.4602 96.4602 84.412318 20664.703 20424.826 21823.783 -163.94962 -12.525532 -3564.4429 3.4972008 -91.197402 -1148.0686
2720 435.64209 1313.5704 -1477.6675 96.4602 96.4602 84.288521 20845.655 20704.305 21998.647 -164.09707 -12.717579 -3563.2865 3.5331359 -91.687063 -1166.4489
2730 436.21041 1315.2841 -1479.5195 96.4602 96.4602 84.164837 21077.878 21005.624 22171.36 -164.23545 -12.92309 -3564.1237 3.5690385 -92.176005 -1184.9403
2740 438.24481 1321.4183 -1485.7991 96.4602 96.4602 84.041267 21311.42 21207.386 22345.277 -164.3808 -13.119283 -3563.596 3.6049077 -92.66423 -1203.5396
2750 442.26379 1333.5365 -1498.0587 96.4602 96.4602 83.917814 21516.174 21307.838 22520.141 -164.52222 -13.309279 -3561.9579 3.6407431 -93.151737 -1222.2464
2760 443.79482 1338.153 -1502.821 96.4602 96.4602 83.794489 21760.787 21486.122 22756.799 -164.66809 -13.123722 -3498.3454 3.6765412 -93.638528 -1241.0793
2770 443.63459 1337.6698 -1502.4663 96.4602 96.4602 83.671368 22020.651 21731.805 23037.916 -164.79652 -12.668256 -3389.9884 3.7122803 -94.124604 -1260.069
2780 444.76031 1341.0641 -1506.007 96.4602 96.4602 83.548575 22205.017 21949.347 23340.072 -164.94287 -12.076223 -3260.1312 3.747924 -94.609966 -1279.2125
2790 445.85664 1344.3699 -1509.4631 96.4602 96.4602 83.426259 22398.88 22158.119 23637.342 -165.09327 -11.508622 -3134.491 3.7834293 -95.094617 -1298.4934
2800 449.82726 1356.3423 -1521.5671 96.4602 96.4602 83.304543 22543.183 22340.536 23807.514 -165.22481 -11.734581 -3135.1075 3.8187605 -95.57856 -1317.8406
2810 454.53189 1370.5279 -1535.9105 96.4602 96.4602 83.183423 22645.508 22537.149 23955.702 -165.38259 -12.085203 -3156.8722 3.8539187 -96.061797 -1337.1824
2820 455.98207 1374.9006 -1540.4084 96.4602 96.4602 83.062876 22780.063 22798.866 24243.336 -165.50778 -11.541939 -3038.3854 3.8889104 -96.544334 -1356.5757
2830 456.55671 1376.6332 -1542.2836 96.4602 96.4602 82.943016 22988.106 23033.798 24558.977 -165.65037 -10.807248 -2890.9283 3.9237029 -97.026173 -1376.0668
2840 458.13795 1381.4011 -1547.1952 96.4602 96.4602 82.823987 23251.109 23237.415 24781.809 -165.7941 -10.665808 -2835.1127 3.9582538 -97.507318 -1395.601
2850 461.73075 1392.2343 -1558.179 96.4602 96.4602 82.705831 23472.334 23438.685 24902.198 -165.94472 -11.182645 -2880.5167 3.9925516 -97.987775 -1415.0895
2860 465.81413 1404.5467 -1570.6342 96.4602 96.4602 82.588479 23645.064 23654.818 25015.708 -166.08752 -11.734453 -2931.672 4.0266161 -98.467549 -1434.5085
2870 468.85484 1413.7152 -1579.9277 96.4602 96.4602 82.471852 23824.524 23886.256 25179.289 -166.2125 -11.944214 -2931.7384 4.0604699 -98.946644 -1453.8872
2880 470.06933 1417.3772 -1583.7365 96.4602 96.4602 82.355933 24078.2 24119.385 25396.719 -166.35926 -11.778333 -2876.962 4.0941183 -99.425064 -1473.2692
2890 471.6993 1422.292 -1588.7873 96.4602 96.4602 82.240753 24372.37 24336.734 25563.401 -166.4953 -11.949015 -2871.897 4.1275522 -99.902814 -1492.6478
2900 473.41062 1427.452 -1594.068 96.4602 96.4602 82.126306 24628.669 24584.281 25727.887 -166.616 -12.126116 -2868.0007 4.1607735 -100.3799 -1511.9971
2910 475.78896 1434.6233 -1601.3628 96.4602 96.4602 82.012574 24847.041 24816.646 25897.507 -166.73946 -12.257466 -2857.9651 4.193787 -100.85632 -1531.3266
2920 478.35243 1442.3528 -1609.2152 96.4602 96.4602 81.899552 25039.488 25036.316 26096.844 -166.86239 -12.171193 -2817.2174 4.2265946 -101.33208 -1550.6405
2930 480.06095 1447.5045 -1614.4911 96.4602 96.4602 81.787271 25214.636 25280.135 26353.161 -166.98669 -11.675151 -2718.4485 4.2591867 -101.80719 -1569.9682
2940 481.67466 1452.3702 -1619.4762 96.4602 96.4602 81.675821 25418.366 25523.801 26584.57 -167.106 -11.344503 -2643.4238 4.2915381 -102.28165 -1589.3017
2950 484.27854 1460.2215 -1627.4845 96.4602 96.4602 81.56526 25658.136 25703.363 26767.987 -167.263 -11.335716 -2615.1411 4.323631 -102.75547 -1608.5966
2960 486.5835 1467.1716 -1634.5753 96.4602 96.4602 81.455607 25885.76 25881.793 26982.587 -167.40373 -11.092045 -2554.4046 4.3554607 -103.22864 -1627.8419
2970 489.22446 1475.1347 -1642.6687 96.4602 96.4602 81.346904 26072.904 26051.358 27226.694 -167.53396 -10.623266 -2462.826 4.3870146 -103.70119 -1647.0523
2980 491.87656 1483.1315 -1650.7891 96.4602 96.4602 81.239228 26261.845 26210.32 27480.665 -167.65758 -10.068296 -2359.9416 4.41827 -104.1731 -1666.2191
2990 493.95695 1489.4044 -1657.1829 96.4602 96.4602 81.132667 26503.204 26389.801 27700.152 -167.77854 -9.7506884 -2289.9789 4.4492022 -104.6444 -1685.3215
3000 496.72594 1497.7536 -1665.6801 96.4602 96.4602 81.027261 26710.892 26615.513 27860.907 -167.92651 -9.8434685 -2277.1247 4.4797987 -105.11507 -1704.3075
3010 495.572 1494.2742 -1662.2894 96.4602 96.4602 80.923011 26981.924 26945.474 28125.973 -168.01521 -9.1528161 -2158.3395 4.5100599 -105.58514 -1723.1916
3020 496.18889 1496.1343 -1664.2868 96.4602 96.4602 80.820006 27220.629 27184.177 28379.567 -168.15258 -8.522711 -2049.2788 4.5399597 -106.05461 -1741.9958
3030 501.85226 1513.2107 -1681.5151 96.4602 96.4602 80.718323 27356.817 27260.968 28529.349 -168.3044 -8.6510524 -2042.1748 4.5694757 -106.52349 -1760.6521
3040 505.36534 1523.8035 -1692.2241 96.4602 96.4602 80.617944 27534.135 27415.605 28708.996 -168.42053 -8.5380992 -2003.3771 4.5986134 -106.99178 -1779.1393
3050 505.51086 1524.2423 -1692.7757 96.4602 96.4602 80.518873 27765.69 27694.129 28955.38 -168.53337 -7.8964301 -1896.0058 4.6273711 -107.45949 -1797.4867
3060 505.85545 1525.2814 -1693.9121 96.4602 96.4602 80.42119 27992.539 27957.785 29203.499 -168.63075 -7.2236875 -1784.9537 4.6557263 -107.92663 -1815.702
3070 508.49388 1533.2369 -1701.9778 96.4602 96.4602 80.324969 28168.297 28159.622 29383.163 -168.74086 -7.0544233 -1740.3037 4.6836567 -108.39321 -1833.7386
3080 512.05458 1543.9733 -1712.8529 96.4602 96.4602 80.230227 28299.995 28288.332 29600.938 -168.8796 -6.5602951 -1655.4685 4.711158 -108.85923 -1851.5778
3090 513.25082 1547.5802 -1716.5583 96.4602 96.4602 80.137015 28511.217 28458.82 29861.127 -168.9781 -5.7188085 -1526.0707 4.738215 -109.32471 -1869.2421
3100 515.31382 1553.8007 -1722.9001 96.4602 96.4602 80.045419 28698.271 28671.908 30035.126 -169.09941 -5.5255392 -1480.5964 4.7648032 -109.78965 -1886.6898
3110 519.33137 1565.9146 -1735.1171 96.4602 96.4602 79.955449 28758.826 28850.677 30219.787 -169.2025 -5.2250182 -1422.1792 4.7909193 -110.25407 -1903.8933
3120 522.288 1574.8296 -1744.1384 96.4602 96.4602 79.867125 28815.854 29021.997 30489.648 -169.30872 -4.2205308 -1276.2515 4.8165575 -110.71797 -1920.8704
3130 521.04148 1571.0711 -1740.4774 96.4602 96.4602 79.780561 29045.526 29259.493 30822.621 -169.40633 -2.6864226 -1064.7416 4.8416848 -111.18136 -1937.6396
3140 520.2807 1568.7771 -1738.2871 96.4602 96.4602 79.69593 29301.088 29516.606 31067.773 -169.51 -1.8269884 -938.34243 4.8662512 -111.64425 -1954.1534
3150 521.24388 1571.6813 -1741.2912 96.4602 96.4602 79.613315 29540.505 29717.043 31238.427 -169.60987 -1.5370076 -883.61025 4.8902322 -112.10666 -1970.3406
3160 524.25217 1580.7521 -1750.4466 96.4602 96.4602 79.532711 29748.993 29843.17 31340.041 -169.69455 -1.7785126 -895.09766 4.9136295 -112.5686 -1986.1732
3170 529.03082 1595.1609 -1764.9605 96.4602 96.4602 79.454026 29935.656 29951.629 31331.246 -169.79954 -2.8859774 -1014.3005 4.9364698 -113.03008 -2001.6212
3180 532.78964 1606.4947 -1776.3902 96.4602 96.4602 79.377065 30178.294 30039.317 31347.024 -169.89552 -3.7657855 -1106.5121 4.9588097 -113.4911 -2016.703
3190 535.17235 1613.6792 -1783.6811 96.4602 96.4602 79.301668 30341.92 30180 31487.508 -170.00194 -3.5938526 -1071.8224 4.9806955 -113.95168 -2031.492
3200 535.46301 1614.5556 -1784.6302 96.4602 96.4602 79.227817 30447.029 30451.575 31706.766 -170.07464 -2.7530878 -956.19093 5.0021329 -114.41183 -2046.0373
3210 535.79498 1615.5566 -1785.7506 96.4602 96.4602 79.155586 30579.164 30653.327 31962.186 -170.19408 -1.5792603 -802.12334 5.0230997 -114.87156 -2060.3416
3220 534.4557 1611.5183 -1781.7848 96.4602 96.4602 79.085107 30807.903 30803.987 32279.261 -170.26653 0.12741524 -583.9417 5.0435579 -115.33087 -2074.3963
3230 533.48459 1608.5901 -1778.9318 96.4602 96.4602 79.016561 31038.008 30981.995 32521.031 -170.34161 1.233672 -438.3528 5.063455 -115.78978 -2088.1594
3240 538.3464 1623.2497 -1793.7045 96.4602 96.4602 78.950033 31113.353 31093.35 32548.77 -170.45472 0.58010786 -503.96442 5.0827665 -116.2483 -2101.5454
3250 541.01598 1631.2992 -1801.833 96.4602 96.4602 78.885398 31235.075 31288.406 32591.049 -170.53385 0.074511041 -552.37879 5.1015284 -116.70643 -2114.5321
3260 539.75757 1627.5048 -1798.1052 96.4602 96.4602 78.822539 31421.977 31588.935 32732.133 -170.60043 0.42959963 -499.49726 5.119775 -117.1642 -2127.18
3270 540.81506 1630.6934 -1801.3875 96.4602 96.4602 78.761438 31517.527 31822.737 32844.272 -170.69415 0.57030152 -473.09309 5.1375111 -117.62161 -2139.5007
3280 544.5441 1641.9374 -1812.7138 96.4602 96.4602 78.702066 31541.064 31925.457 32950.387 -170.77647 0.68449307 -450.28725 5.1547452 -118.07867 -2151.491
3290 545.95757 1646.1993 -1817.0637 96.4602 96.4602 78.644387 31693.001 32071.594 33040.398 -170.86435 0.68749201 -441.21032 5.1714881 -118.53539 -2163.1567
3300 545.70142 1645.427 -1816.3431 96.4602 96.4602 78.588343 31968.039 32266.757 33069.22 -170.91607 0.18461496 -491.02771 5.1877563 -118.99178 -2174.4942
3310 545.96726 1646.2286 -1817.221 96.4602 96.4602 78.533827 32200.055 32404.264 33144.726 -170.99241 0.11138059 -492.01569 5.2035807 -119.44785 -2185.5201
3320 547.97113 1652.2707 -1823.3375 96.4602 96.4602 78.480787 32318.519 32428.052 33306.112 -171.06676 0.8011848 -405.05368 5.218977 -119.90361 -2196.2714
3330 550.91008 1661.1324 -1832.2436 96.4602 96.4602 78.429258 32378.127 32460.243 33446.361 -171.11117 1.3254376 -337.10805 5.2339345 -120.35906 -2206.7501
3340 550.69029 1660.4697 -1831.6441 96.4602 96.4602 78.379277 32459.469 32645.909 33637.847 -171.17444 2.3216386 -215.75429 5.2484428 -120.81422 -2216.9444
3350 550.10739 1658.7121 -1829.9318 96.4602 96.4602 78.330921 32524.679 32889.169 33803.611 -171.21969 3.1144145 -117.84285 5.2624795 -121.2691 -2226.8494
3360 552.75629 1666.6992 -1837.9824 96.4602 96.4602 78.284229 32563.431 33070.992 33799.811 -171.28326 2.4552057 -187.15887 5.2760329 -121.7237 -2236.421
3370 555.12815 1673.8509 -1845.2179 96.4602 96.4602 78.239075 32616.813 33244 33790.263 -171.36701 1.7730753 -260.06596 5.28914 -122.17804 -2245.6571
3380 555.70194 1675.581 -1846.998 96.4602 96.4602 78.195327 32749.443 33366.932 33872.417 -171.41696 1.9103345 -239.29656 5.3018388 -122.63211 -2254.6064
3390 557.64782 1681.4484 -1852.9137 96.4602 96.4602 78.152942 32891.236 33413.929 33913.76 -171.46539 1.7086339 -257.42849 5.3141424 -123.08594 -2263.282
3400 556.96777 1679.3979 -1850.9108 96.4602 96.4602 78.111864 33067.741 33502.586 34057.073 -171.51298 2.4255537 -171.75512 5.3260663 -123.53952 -2271.6987
3410 556.49167 1677.9623 -1849.5254 96.4602 96.4602 78.072133 33220.384 33602.9 34182.584 -171.56315 3.0043961 -101.99182 5.337599 -123.99288 -2279.8674
3420 559.98577 1688.4979 -1860.1383 96.4602 96.4602 78.033766 33266.831 33654.054 34160.333 -171.64044 2.3001851 -178.07806 5.3487359 -124.446 -2287.7541
3430 560.85333 1691.1138 -1862.7716 96.4602 96.4602 77.996654 33357.693 33737.13 34248.266 -171.65785 2.582452 -142.22072 5.3595089 -124.89891 -2295.3792
3440 560.28985 1689.4147 -1861.1077 96.4602 96.4602 77.96078 33501.502 33837.968 34370.554 -171.69298 3.1906727 -70.269898 5.3699222 -125.3516 -2302.7667
3450 560.47147 1689.9624 -1861.7239 96.4602 96.4602 77.926176 33677.032 33885.928 34453.819 -171.76149 3.4755603 -35.560065 5.3799668 -125.80409 -2309.9042
3460 558.67666 1684.5506 -1856.3398 96.4602 96.4602 77.892843 33884.84 34017.604 34547.349 -171.78928 3.8637498 11.199297 5.3896424 -126.25639 -2316.7895
3470 560.44549 1689.884 -1861.7354 96.4602 96.4602 77.860779 33973.788 34044.912 34587.209 -171.85134 3.7962918 6.0674319 5.3989498 -126.70849 -2323.4174
3480 561.55514 1693.2299 -1865.141 96.4602 96.4602 77.829948 33998.032 34094.622 34704.027 -171.91103 4.435852 79.624119 5.4078994 -127.16041 -2329.7957
3490 559.65725 1687.5073 -1859.4188 96.4602 96.4602 77.800382 34120.337 34236.387 34840.921 -171.91146 5.2635696 175.03135 5.4164818 -127.61216 -2335.9296
3500 560.77854 1690.8883 -1862.8316 96.4602 96.4602 77.772141 34182.432 34251.249 34934.849 -171.9433 5.7296991 229.33285 5.4246794 -128.06374 -2341.8002
3510 563.14531 1698.0247 -1870.0135 96.4602 96.4602 77.745241 34183.758 34249.973 35004.224 -171.9888 5.9965739 260.96202 5.4324878 -128.51516 -2347.3977
3520 563.70291 1699.706 -1871.7032 96.4602 96.4602 77.719674 34229.916 34306.026 35092.735 -171.99718 6.4489291 313.59919 5.4399092 -128.96643 -2352.7232
3530 564.5638 1702.3018 -1874.3302 96.4602 96.4602 77.695445 34342.666 34299.397 35138.989 -172.02841 6.5427972 325.85633 5.4469422 -129.41755 -2357.7743
3540 566.42274 1707.907 -1879.9778 96.4602 96.4602 77.672516 34445.604 34274.483 35127.049 -172.07084 6.1313713 281.74261 5.4535979 -129.86854 -2362.5508
3550 566.70615 1708.7615 -1880.8569 96.4602 96.4602 77.650797 34525.426 34346.444 35155.163 -172.09538 6.0967109 279.38034 5.4599025 -130.3194 -2367.0702
3560 565.55725 1705.2973 -1877.4064 96.4602 96.4602 77.630239 34616.974 34462.51 35226.356 -172.10912 6.4666491 321.72781 5.4658699 -130.77013 -2371.3506
3570 565.45953 1705.0027 -1877.1279 96.4602 96.4602 77.610838 34697.656 34554.111 35234.607 -172.12525 6.2825437 302.7558 5.4715015 -131.22075 -2375.391
3580 567.65298 1711.6164 -1883.7944 96.4602 96.4602 77.592524 34717.655 34595.841 35167.849 -172.17791 5.4390682 210.29972 5.4768177 -131.67126 -2379.1977
3590 568.21046 1713.2974 -1885.4961 96.4602 96.4602 77.575167 34780.722 34620.59 35193.473 -172.1987 5.443165 211.56932 5.4818561 -132.12167 -2382.7989
3600 566.8284 1709.1301 -1881.3387 96.4602 96.4602 77.558723 34894.693 34718.578 35244.366 -172.20859 5.6876203 239.38898 5.4866291 -132.57198 -2386.2133
3610 565.7247 1705.8022 -1878.053 96.4602 96.4602 77.543183 34993.796 34853.724 35251.643 -172.2508 5.5532121 224.86006 5.4911402 -133.0222 -2389.439
3620 563.78912 1699.9659 -1872.222 96.4602 96.4602 77.528513 35011.97 35003.687 35369.123 -172.25611 6.4285622 321.75687 5.4953983 -133.47233 -2392.4866
3630 564.27487 1701.4306 -1873.7124 96.4602 96.4602 77.514784 34944.854 35047.553 35478.506 -172.28182 7.2462278 411.87436 5.4993837 -133.92238 -2395.347
3640 566.52147 1708.2046 -1880.4953 96.4602 96.4602 77.50205 34932.168 35008.817 35466.451 -172.29065 6.9671394 381.95247 5.5030799 -134.37235 -2398.0008
3650 567.05278 1709.8067 -1882.1119 96.4602 96.4602 77.490261 34930.081 35027.263 35500.272 -172.30523 7.1208864 399.23083 5.5065021 -134.82225 -2400.4557
3660 567.05294 1709.8072 -1882.1229 96.4602 96.4602 77.479392 34966.82 35047.4 35529.926 -172.31575 7.2483988 413.63428 5.5096571 -135.27208 -2402.7198
3670 567.43412 1710.9565 -1883.3033 96.4602 96.4602 77.469424 35058.85 35018.733 35517.346 -172.34677 7.0056292 387.06677 5.5125505 -135.72186 -2404.795
3680 569.13659 1716.0899 -1888.4695 96.4602 96.4602 77.460285 35120.817 34984.467 35437.487 -172.37962 6.1592562 294.38419 5.5152034 -136.17158 -2406.6937
3690 569.49232 1717.1625 -1889.5622 96.4602 96.4602 77.451853 35138.201 35014.142 35433.435 -172.3997 6.0139489 278.50089 5.517651 -136.62124 -2408.4418
3700 569.78824 1718.0548 -1890.4618 96.4602 96.4602 77.444072 35148.5 35041.62 35444.11 -172.40705 6.0100012 278.25849 5.5199095 -137.07087 -2410.0545
3710 569.95253 1718.5502 -1890.956 96.4602 96.4602 77.436922 35140.128 35057.262 35490.716 -172.40578 6.3421834 314.83121 5.521985 -137.52044 -2411.5365
3720 570.40022 1719.9001 -1892.2941 96.4602 96.4602 77.430419 35068.956 35091.831 35553.76 -172.39406 6.831808 368.75096 5.5238726 -137.96998 -2412.8861
3730 570.76178 1720.9903 -1893.4012 96.4602 96.4602 77.424602 34981.261 35151.478 35611.442 -172.41094 7.2862799 418.26941 5.5255613 -138.41949 -2414.0945
3740 569.47662 1717.1152 -1889.5255 96.4602 96.4602 77.419498 34979.129 35283.503 35631.103 -172.41034 7.398874 430.76908 5.527043 -138.86896 -2415.1555
3750 568.46685 1714.0705 -1886.4997 96.4602 96.4602 77.415094 35065.339 35340.862 35613.111 -172.42929 7.1789117 406.59891 5.5283211 -139.3184 -2416.07
3760 568.79171 1715.05 -1887.5029 96.4602 96.4602 77.411335 35158.331 35342.247 35532.299 -172.45285 6.392138 320.51118 5.5294123 -139.76783 -2416.8496
3770 571.3567 1722.7841 -1895.2457 96.4602 96.4602 77.408091 35193.062 35282.393 35393.267 -172.46163 5.0758107 176.92714 5.5303541 -140.21723 -2417.5196
3780 571.21588 1722.3595 -1894.8169 96.4602 96.4602 77.405193 35303.075 35220.918 35369.541 -172.45743 4.8196672 149.13514 5.5311953 -140.66661 -2418.1165
3790 571.58334 1723.4675 -1895.9194 96.4602 96.4602 77.402582 35375.149 35143.542 35368.258 -172.4519 4.7729677 144.18842 5.531953 -141.11598 -2418.654
3800 570.3518 1719.7541 -1892.189 96.4602 96.4602 77.400251 35400.462 35174.691 35430.73 -172.4349 5.3130737 203.38874 5.5326299 -141.56533 -2419.1343
3810 569.8895 1718.3601 -1890.7865 96.4602 96.4602 77.398241 35344.745 35304.513 35423.685 -172.42636 5.2207739 193.52357 5.5332133 -142.01467 -2419.5487
3820 570.56131 1720.3858 -1892.8068 96.4602 96.4602 77.396534 35290.948 35369.513 35390.507 -172.42101 4.8931428 157.95049 5.5337087 -142.464 -2419.9001
3830 570.14219 1719.122 -1891.5489 96.4602 96.4602 77.395089 35258.896 35389.167 35452.005 -172.42689 5.4398543 217.42117 5.5341283 -142.91332 -2420.1977
3840 568.82803 1715.1595 -1887.5947 96.4602 96.4602 77.393961 35235.514 35426.361 35540.97 -172.43524 6.243246 304.80378 5.5344556 -143.36264 -2420.4305
3850 571.04175 1721.8344 -1894.2747 96.4602 96.4602 77.393222 35182.541 35359.002 35493.348 -172.44023 5.797218 256.14401 5.5346702 -143.81195 -2420.5831
3860 575.6422 1735.706 -1908.1782 96.4602 96.4602 77.392809 35114.802 35163.623 35409.72 -172.47222 5.0293816 171.93806 5.5347899 -144.26125 -2420.668
3870 575.09506 1734.0562 -1906.5011 96.4602 96.4602 77.392634 35149.353 35107.935 35461.082 -172.44496 5.494142 223.05342 5.5348408 -144.71055 -2420.7042
3880 575.02979 1733.8594 -1906.3074 96.4602 96.4602 77.39272 35204.139 35060.197 35447.872 -172.44802 5.3744866 209.96434 5.5348159 -145.15986 -2420.6864
3890 576.00682 1736.8054 -1909.2647 96.4602 96.4602 77.393052 35207.358 34975.43 35447.698 -172.45937 5.3790752 210.25642 5.5347194 -145.60916 -2420.6181
3900 573.81922 1730.2092 -1902.6416 96.4602 96.4602 77.393631 35273.092 34992.451 35520.366 -172.43234 6.0492593 283.73584 5.5345515 -146.05847 -2420.4989
3910 572.03184 1724.8198 -1897.2482 96.4602 96.4602 77.394511 35315.718 35110.195 35490.157 -172.42833 5.7826886 254.76148 5.534296 -146.50778 -2420.3176
3920 571.6884 1723.7843 -1896.2333 96.4602 96.4602 77.395656 35271.456 35230.528 35429.893 -172.44908 5.2477448 196.10481 5.5339636 -146.9571 -2420.082
3930 571.31388 1722.655 -1895.1096 96.4602 96.4602 77.397 35234.8 35239.9 35468.913 -172.45465 5.6242208 237.01046 5.5335736 -147.40642 -2419.8058
3940 568.5133 1714.2105 -1886.643 96.4602 96.4602 77.398589 35222.175 35275.452 35636.258 -172.4325 7.1771932 406.58523 5.5331123 -147.85576 -2419.4781
3950 569.05821 1715.8536 -1888.2745 96.4602 96.4602 77.400582 35129.134 35289.149 35659.665 -172.42098 7.4160873 432.78907 5.5325337 -148.3051 -2419.066
3960 571.37431 1722.8372 -1895.2787 96.4602 96.4602 77.403004 35041.316 35246.473 35595.204 -172.44151 6.8594098 371.72553 5.5318308 -148.75446 -2418.5661
3970 571.44066 1723.0372 -1895.481 96.4602 96.4602 77.405778 35035.755 35240.691 35572.996 -172.44371 6.6919639 353.41104 5.5310254 -149.20383 -2417.9943
3980 570.47642 1720.1298 -1892.5471 96.4602 96.4602 77.408869 35036.732 35288.734 35568.5 -172.41726 6.6863596 353.25193 5.5301282 -149.65322 -2417.3575
3990 571.59768 1723.5107 -1895.9211 96.4602 96.4602 77.412251 35038.84 35253.835 35493.746 -172.41035 6.0432309 283.24329 5.5291464 -150.10263 -2416.6617
4000 572.69895 1726.8313 -1899.235 96.4602 96.4602 77.415838 35040.923 35234.896 35398.879 -172.40366 5.218279 193.40938 5.5281053 -150.55206 -2415.9257
4010 574.10054 1731.0575 -1903.4695 96.4602 96.4602 77.41952 35005.733 35209.401 35325.236 -172.41204 4.5916619 124.93321 5.5270364 -151.00151 -2415.1721
4020 574.56282 1732.4513 -1904.8514 96.4602 96.4602 77.423215 34988.827 35172.733 35319.124 -172.40004 4.5809293 124.0063 5.5259638 -151.45098 -2414.4169
4030 572.64776 1726.677 -1899.0852 96.4602 96.4602 77.426926 35007.082 35193.422 35399.056 -172.40822 5.3624946 209.14462 5.5248867 -151.90047 -2413.6576
4040 570.39028 1719.8701 -1892.2801 96.4602 96.4602 77.430745 35017.53 35220.697 35501.555 -172.41003 6.3511927 317.00249 5.5237782 -152.34998 -2412.8742
4050 568.97509 1715.6029 -1887.9724 96.4602 96.4602 77.434792 34984.308 35249.919 35568.334 -172.36941 7.0085316 389.45981 5.5226034 -152.79952 -2412.0417
4060 571.92522 1724.4983 -1896.8864 96.4602 96.4602 77.439125 34894.791 35190.975 35450.503 -172.38809 5.9881762 277.70933 5.5213455 -153.24908 -2411.1513
4070 573.16543 1728.2379 -1900.6094 96.4602 96.4602 77.44362 34927.579 35173.085 35297.781 -172.3715 4.6443965 131.29399 5.5200409 -153.69867 -2410.2319
4080 572.32325 1725.6985 -1898.0547 96.4602 96.4602 77.448106 35031.796 35162.121 35225.841 -172.35621 4.0403995 65.649341 5.5187387 -154.14828 -2409.3172
4090 572.75625 1727.0041 -1899.3702 96.4602 96.4602 77.452508 35028.462 35080.059 35235.994 -172.36614 4.19108 81.979945 5.5174607 -154.59792 -2408.42
4100 573.62918 1729.6362 -1901.9939 96.4602 96.4602 77.456831 35025.209 35030.757 35179.877 -172.35776 3.7312178 31.928257 5.5162058 -155.04759 -2407.5395
4110 570.94502 1721.5428 -1893.8838 96.4602 96.4602 77.461029 35093.621 35166.322 35132.135 -172.341 3.3449853 -9.9232645 5.5149873 -155.49728 -2406.6858
4120 568.46495 1714.0647 -1886.3784 96.4602 96.4602 77.465064 35116.492 35264.436 35160.977 -172.31369 3.6555624 24.580547 5.5138161 -155.94699 -2405.8654
4130 568.61215 1714.5086 -1886.8322 96.4602 96.4602 77.468973 35073.835 35234.815 35196.432 -172.32358 4.0312186 65.520165 5.5126815 -156.39673 -2405.0698
4140 567.10509 1709.9644 -1882.2602 96.4602 96.4602 77.472819 35058.048 35227.943 35300.33 -172.29578 5.0256903 174.81545 5.5115649 -156.84648 -2404.2852
4150 567.83296 1712.1591 -1884.4687 96.4602 96.4602 77.476718 34942.561 35239.848 35315.513 -172.30954 5.2167206 195.46814 5.5104333 -157.29627 -2403.4882
4160 571.08222 1721.9565 -1894.2848 96.4602 96.4602 77.480681 34850.017 35202.645 35171.414 -172.32829 3.9533969 56.930798 5.5092829 -157.74607 -2402.68
4170 570.71709 1720.8555 -1893.1742 96.4602 96.4602 77.484572 34864.278 35230.712 35119.269 -172.31871 3.5247487 10.244511 5.5081536 -158.1959 -2401.889
4180 570.15471 1719.1598 -1891.4956 96.4602 96.4602 77.488329 34844.124 35278.049 35092.644 -172.33584 3.3321068 -11.107885 5.5070629 -158.64575 -2401.1254
4190 572.23594 1725.4352 -1897.7502 96.4602 96.4602 77.491921 34808.536 35219.27 34992.505 -172.31497 2.4594851 -106.20739 5.5060203 -159.09562 -2400.3968
4200 573.49127 1729.2203 -1901.5438 96.4602 96.4602 77.495262 34767.72 35130.595 34995.429 -172.32343 2.5298595 -98.594888 5.5050505 -159.54551 -2399.7202
4210 571.16977 1722.2205 -1894.526 96.4602 96.4602 77.498367 34800.348 35155.187 35087.919 -172.30556 3.4108155 -1.7481612 5.5041492 -159.99542 -2399.0902
4220 566.98008 1709.5875 -1881.8755 96.4602 96.4602 77.501352 34914.263 35256.575 35166.357 -172.288 4.1620542 80.878441 5.5032826 -160.44534 -2398.4827
4230 566.93762 1709.4595 -1881.7412 96.4602 96.4602 77.504308 34910.422 35265.806 35151.271 -172.28179 4.0610128 69.93967 5.5024246 -160.89529 -2397.8808
4240 568.0325 1712.7608 -1885.045 96.4602 96.4602 77.507238 34853.783 35214.801 35158.007 -172.28417 4.1602597 80.788214 5.501574 -161.34525 -2397.2841
4250 567.78867 1712.0256 -1884.2958 96.4602 96.4602 77.510151 34911.609 35150.169 35157.107 -172.27023 4.1868693 83.974129 5.5007286 -161.79522 -2396.6911
4260 568.40256 1713.8766 -1886.1499 96.4602 96.4602 77.51305 34968.674 35029.097 35145.933 -172.27333 4.1224214 76.869495 5.4998869 -162.24522 -2396.1006
4270 570.8015 1721.11 -1893.3751 96.4602 96.4602 77.51593 34857.075 34956.596 35123.323 -172.26511 3.9515016 58.300523 5.4990509 -162.69523 -2395.5145
4280 571.78539 1724.0767 -1896.3519 96.4602 96.4602 77.518771 34744.141 34975.096 35115.766 -172.2752 3.9204137 54.728815 5.4982264 -163.14526 -2394.9368
4290 571.30521 1722.6288 -1894.9024 96.4602 96.4602 77.521569 34741.535 34995.954 35099.099 -172.27357 3.8038003 41.9882 5.4974142 -163.5953 -2394.3677
4300 571.61761 1723.5708 -1895.8581 96.4602 96.4602 77.524296 34830.769 34977.926 34968.302 -172.28728 2.6480546 -84.982455 5.4966226 -164.04536 -2393.8142
4310 570.78132 1721.0492 -1893.3187 96.4602 96.4602 77.526821 34947.61 34994.445 34860.091 -172.26954 1.6904667 -189.65011 5.4958895 -164.49544 -2393.3033
4320 571.91353 1724.4631 -1896.7325 96.4602 96.4602 77.529034 34911.641 34951.981 34830.033 -172.26942 1.444351 -216.60398 5.4952473 -164.94553 -2392.8566
4330 571.53077 1723.309 -1895.5689 96.4602 96.4602 77.530915 34886.694 34918.166 34896.289 -172.25997 2.0704846 -147.70802 5.4947012 -165.39563 -2392.4764
4340 571.78429 1724.0734 -1896.3388 96.4602 96.4602 77.532551 34877.197 34820.441 34970.481 -172.26539 2.7683451 -71.220218 5.4942265 -165.84574 -2392.1451
4350 573.12307 1728.1101 -1900.3675 96.4602 96.4602 77.534034 34890.87 34685.568 34987.858 -172.25738 2.9442351 -51.762726 5.4937959 -166.29586 -2391.8442
4360 572.46373 1726.1221 -1898.3982 96.4602 96.4602 77.535401 34950.662 34647.316 35020.83 -172.27616 3.2652042 -16.872402 5.4933992 -166.74599 -2391.5668
4370 568.46323 1714.0596 -1886.318 96.4602 96.4602 77.5367 35084.258 34749.72 35085.533 -172.25847 3.8684314 49.653867 5.493022 -167.19613 -2391.3025
4380 568.15098 1713.118 -1885.3838 96.4602 96.4602 77.537997 35069.921 34821.128 35053.56 -172.2658 3.5948813 19.500714 5.4926455 -167.64627 -2391.0386
4390 568.62292 1714.5411 -1886.8143 96.4602 96.4602 77.539271 35020.632 34839.57 35040.843 -172.27327 3.496497 8.5712318 5.4922757 -168.09642 -2390.7797
4400 567.49375 1711.1363 -1883.3944 96.4602 96.4602 77.54051 35024.859 34884.196 35061.775 -172.2581 3.7004861 31.242513 5.4919159 -168.54658 -2390.5277
4410 567.5413 1711.2797 -1883.5525 96.4602 96.4602 77.541738 34971.36 34917.786 35066.962 -172.27278 3.7658372 38.151698 5.4915597 -168.99675 -2390.278
4420 568.83195 1715.1713 -1887.4577 96.4602 96.4602 77.542959 34890.61 34924.632 35035.823 -172.28638 3.5000297 8.7268007 5.4912051 -169.44692 -2390.0296
4430 569.38168 1716.8289 -1889.1281 96.4602 96.4602 77.544144 34918.024 34885.227 34998.147 -172.29917 3.1740653 -27.287308 5.4908611 -169.8971 -2389.7889
4440 568.09942 1712.9626 -1885.2277 96.4602 96.4602 77.545254 35020.393 34883.878 34977.186 -172.26509 2.9916266 -46.691363 5.4905391 -170.34728 -2389.5637
4450 568.38818 1713.8332 -1886.1021 96.4602 96.4602 77.546269 35039.534 34813.45 34988.126 -172.26882 3.1048031 -34.326265 5.4902443 -170.79748 -2389.3576
4460 569.04807 1715.823 -1888.0734 96.4602 96.4602 77.547204 35007.607 34792.414 34968.081 -172.25045 2.9311186 -53.059474 5.489973 -171.24767 -2389.1679
4470 571.92994 1724.5126 -1896.7908 96.4602 96.4602 77.548025 34986.931 34716.994 34835.278 -172.27823 1.736769 -184.7109 5.4897347 -171.69788 -2389.0016
4480 571.46096 1723.0985 -1895.3599 96.4602 96.4602 77.548609 35059.461 34699.175 34808.649 -172.2614 1.4988789 -210.52062 5.4895652 -172.14808 -2388.8836
4490 569.64757 1717.6306 -1889.8735 96.4602 96.4602 77.548925 35137.504 34740.861 34825.325 -172.2429 1.6516751 -193.40027 5.4894733 -172.59829 -2388.8196
4500 570.51377 1720.2424 -1892.5069 96.4602 96.4602 77.548995 35091.913 34758.952 34799.95 -172.26443 1.4250622 -218.67802 5.4894532 -173.04851 -2388.8056
4510 570.16583 1719.1933 -1891.4501 96.4602 96.4602 77.548806 35001.999 34882.956 34803.98 -172.25679 1.4580999 -214.91281 5.4895079 -173.49872 -2388.8437
4520 569.74195 1717.9152 -1890.1343 96.4602 96.4602 77.548371 34965.98 34949.958 34815.655 -172.21911 1.5526481 -203.8478 5.4896342 -173.94892 -2388.9317
4530 570.48922 1720.1684 -1892.4151 96.4602 96.4602 77.547709 34972.614 34897.67 34815.157 -172.24666 1.5442713 -205.27484 5.4898263 -174.39913 -2389.0656
4540 570.53333 1720.3014 -1892.5484 96.4602 96.4602 77.546832 34908.795 34952.252 34832.496 -172.24693 1.6910659 -189.16717 5.4900811 -174.84933 -2389.2432
4550 568.26529 1713.4627 -1885.6922 96.4602 96.4602 77.545768 34828.546 35139.085 34906.575 -172.22951 2.3492903 -116.58012 5.4903897 -175.29953 -2389.4587
4560 566.05062 1706.7849 -1879.0083 96.4602 96.4602 77.544611 34777.568 35273.279 34995.952 -172.22333 3.1474821 -28.827326 5.4907257 -175.74971 -2389.6939
4570 567.01655 1709.6974 -1881.9409 96.4602 96.4602 77.543452 34750.127 35240.83 34985.299 -172.24348 3.038959 -41.105994 5.4910621 -176.1999 -2389.9297
4580 569.70085 1717.7913 -1890.0351 96.4602 96.4602 77.542287 34749.646 35071.749 34951.796 -172.24383 2.7189336 -76.244753 5.4914004 -176.65007 -2390.1666
4590 571.51133 1723.2503 -1895.4984 96.4602 96.4602 77.541076 34810.51 34906.136 34926.593 -172.24806 2.474582 -103.14705 5.4917519 -177.10024 -2390.4126
4600 569.64814 1717.6324 -1889.8794 96.4602 96.4602 77.539795 34912.482 34932.809 34952.671 -172.24708 2.6956249 -78.866511 5.4921237 -177.5504 -2390.6728
4610 567.45839 1711.0297 -1883.2856 96.4602 96.4602 77.53847 35038.196 34956.174 34987.031 -172.2559 2.9931731 -46.36567 5.4925083 -178.00055 -2390.9422
4620 567.53125 1711.2494 -1883.5098 96.4602 96.4602 77.537137 35061.99 34934.783 34996.821 -172.26038 3.0660549 -38.445152 5.492895 -178.4507 -2391.2133
4630 567.19293 1710.2293 -1882.4959 96.4602 96.4602 77.535814 34982.035 34993.232 35054.806 -172.26666 3.5785057 17.684349 5.493279 -178.90084 -2391.4826
4640 566.23605 1707.3441 -1879.5919 96.4602 96.4602 77.534574 34836.014 35076.41 35194.716 -172.24789 4.834363 155.85348 5.4936392 -179.35097 -2391.736
4650 568.78456 1715.0284 -1887.2986 96.4602 96.4602 77.533546 34679.928 35068.501 35173.276 -172.27019 4.6294148 132.97162 5.4939375 -179.80109 -2391.9463
4660 571.29334 1722.593 -1894.8566 96.4602 96.4602 77.532706 34665.166 35020.424 35045.663 -172.26353 3.4544985 4.1783761 5.4941815 -180.25121 -2392.1178
4670 572.4175 1725.9827 -1898.2552 96.4602 96.4602 77.531902 34684.26 35032.743 34932.185 -172.27256 2.4115072 -110.42602 5.4944146 -180.70132 -2392.2811
4680 571.43563 1723.0221 -1895.2888 96.4602 96.4602 77.531009 34751.19 35078.688 34903.983 -172.26672 2.1421025 -139.88188 5.494674 -181.15143 -2392.4624
4690 570.88592 1721.3646 -1893.6323 96.4602 96.4602 77.529987 34810.227 35056.36 34925.616 -172.26769 2.3264058 -119.68336 5.4949707 -181.60154 -2392.6698
4700 570.00305 1718.7025 -1890.9842 96.4602 96.4602 77.528871 34819.648 35017.587 35026.881 -172.2817 3.2375292 -19.982974 5.4952944 -182.05163 -2392.8966
4710 571.03401 1721.8111 -1894.0947 96.4602 96.4602 77.527772 34775.496 34911.375 35098.595 -172.28364 3.8774663 50.188291 5.4956135 -182.50172 -2393.1207
4720 573.07044 1727.9515 -1900.2395 96.4602 96.4602 77.526764 34766.956 34786.368 35080.544 -172.28802 3.7006894 30.723429 5.4959061 -182.95181 -2393.3263
4730 572.55476 1726.3965 -1898.6973 96.4602 96.4602 77.525832 34847.748 34764.972 35069.885 -172.30078 3.5936631 18.755519 5.4961768 -183.40189 -2393.5164
4740 569.22508 1716.3567 -1888.6549 96.4602 96.4602 77.524965 34938.688 34891.83 35115.009 -172.29818 3.993508 62.663073 5.4964285 -183.85196 -2393.6933
4750 568.87701 1715.3072 -1887.6154 96.4602 96.4602 77.524196 34985.621 34914.217 35085.715 -172.30816 3.7181897 32.289988 5.4966517 -184.30203 -2393.8501
4760 570.11305 1719.0342 -1891.3502 96.4602 96.4602 77.523486 35000.076 34912.886 34985.609 -172.31601 2.7976381 -68.811604 5.4968576 -184.75209 -2393.9946
4770 570.79988 1721.1051 -1893.4132 96.4602 96.4602 77.522728 34961.854 34953.671 34930.007 -172.30811 2.279651 -125.4775 5.4970777 -185.20215 -2394.1486
4780 572.23874 1725.4437 -1897.7491 96.4602 96.4602 77.521854 34946.712 34875.894 34916.946 -172.30549 2.1489693 -139.76466 5.4973314 -185.65221 -2394.326
4790 574.13943 1731.1747 -1903.4898 96.4602 96.4602 77.520845 34884.026 34827.943 34904.394 -172.31512 2.0232347 -153.73238 5.4976242 -186.10226 -2394.5307
4800 570.92325 1721.4771 -1893.7748 96.4602 96.4602 77.519706 34949.162 34933.07 35000.7 -172.29768 2.8840769 -59.024747 5.4979549 -186.5523 -2394.7621
4810 568.54261 1714.2989 -1886.593 96.4602 96.4602 77.518541 34987.046 35004.306 35093.534 -172.29405 3.7151827 32.173844 5.4982932 -187.00234 -2394.9997
4820 569.56431 1717.3796 -1889.6844 96.4602 96.4602 77.51744 34932.964 35056.545 35031.45 -172.30478 3.1365768 -31.453992 5.4986127 -187.45237 -2395.2241
4830 568.87031 1715.287 -1887.5863 96.4602 96.4602 77.516348 34891.441 35172.713 35011.405 -172.29927 2.9388522 -53.031163 5.4989296 -187.9024 -2395.4462
4840 568.96606 1715.5757 -1887.8712 96.4602 96.4602 77.515246 34849.788 35141.307 35084.672 -172.29555 3.5924284 18.689382 5.4992495 -188.35241 -2395.6708
4850 569.56083 1717.3691 -1889.6718 96.4602 96.4602 77.514211 34798.299 35050.592 35195.007 -172.30273 4.5868334 127.57242 5.4995499 -188.80243 -2395.8821
4860 568.05432 1712.8266 -1885.1196 96.4602 96.4602 77.513367 34855.339 35031.568 35276.591 -172.29302 5.318584 207.97126 5.4997951 -189.25243 -2396.0552
4870 571.03703 1721.8202 -1894.1444 96.4602 96.4602 77.512775 34815.312 34987.645 35148.149 -172.32416 4.1443133 78.698557 5.4999668 -189.70243 -2396.1762
4880 571.63732 1723.6302 -1895.9492 96.4602 96.4602 77.512306 34863.898 34990.987 35049.515 -172.31892 3.2375522 -20.592888 5.5001029 -190.15243 -2396.2719
4890 572.49974 1726.2306 -1898.5639 96.4602 96.4602 77.511828 34943.744 34930.755 34967.458 -172.33329 2.4851729 -103.32004 5.5002416 -190.60243 -2396.369
4900 572.43879 1726.0469 -1898.3811 96.4602 96.4602 77.511266 34983.413 34814.03 35054.299 -172.33426 3.2704803 -17.267714 5.5004047 -191.05242 -2396.4833
4910 570.3985 1719.8949 -1892.2181 96.4602 96.4602 77.510704 35107.934 34770.193 35134.137 -172.32324 3.9898881 61.781292 5.5005679 -191.50241 -2396.598
4920 570.35608 1719.767 -1892.1004 96.4602 96.4602 77.510218 35145.848 34830.897 35047.632 -172.33337 3.1960154 -25.40609 5.500709 -191.9524 -2396.6971
4930 571.73233 1723.9167 -1896.2535 96.4602 96.4602 77.509719 35034.97 34939.511 34944.614 -172.33683 2.2502057 -129.12492 5.500854 -192.40238 -2396.7986
4940 572.85973 1727.3161 -1899.6651 96.4602 96.4602 77.509096 34935.102 34950.685 34936.923 -172.34899 2.1741014 -137.68927 5.5010347 -192.85237 -2396.925
4950 574.43311 1732.0602 -1904.4267 96.4602 96.4602 77.508335 34856.688 34897.279 34943.995 -172.36649 2.2318186 -131.6858 5.5012557 -193.30234 -2397.0796
4960 575.45364 1735.1374 -1907.5237 96.4602 96.4602 77.507448 34771.035 34877.618 34981.611 -172.38631 2.5670503 -95.31439 5.5015132 -193.75231 -2397.2598
4970 571.87071 1724.334 -1896.6988 96.4602 96.4602 77.506497 34861.918 34912.297 35138.242 -172.36481 3.9807208 59.98202 5.5017893 -194.20228 -2397.4536
4980 570.2653 1719.4932 -1891.8763 96.4602 96.4602 77.505645 34859.886 34959.246 35229.64 -172.38303 4.8069135 150.18535 5.5020364 -194.65224 -2397.6278
4990 572.91379 1727.4791 -1899.876 96.4602 96.4602 77.504988 34748.24 34940.249 35174.391 -172.39692 4.2964895 94.014297 5.5022271 -195.1022 -2397.7622
5000 573.98852 1730.7197 -1903.0865 96.4602 96.4602 77.504469 34722.782 34933.49 35132.356 -172.36677 3.901162 51.251195 5.5023778 -195.55215 -2397.8682
5010 572.90439 1727.4508 -1899.8109 96.4602 96.4602 77.504042 34711.594 34983.219 35180.669 -172.3601 4.335539 98.964979 5.5025019 -196.0021 -2397.9555
5020 572.70705 1726.8557 -1899.2152 96.4602 96.4602 77.50374 34746.299 34994.972 35159.08 -172.3595 4.1344937 76.951912 5.5025895 -196.45205 -2398.0172
5030 571.74491 1723.9546 -1896.3056 96.4602 96.4602 77.503538 34813.297 35045.233 35121.854 -172.35092 3.7906972 39.443267 5.502648 -196.902 -2398.0583
5040 569.84651 1718.2305 -1890.6019 96.4602 96.4602 77.503399 34856.086 35120.63 35142.689 -172.37141 3.9824801 60.082335 5.5026885 -197.35195 -2398.0868
5050 571.0512 1721.8629 -1894.2437 96.4602 96.4602 77.503331 34799.392 35101.175 35120.004 -172.38077 3.7760907 37.301436 5.5027083 -197.80189 -2398.1007
5060 574.13346 1731.1567 -1903.5428 96.4602 96.4602 77.503304 34720.278 35011.112 35052.965 -172.38605 3.1646951 -29.775551 5.5027161 -198.25184 -2398.1062
5070 572.53812 1726.3464 -1898.7129 96.4602 96.4602 77.503253 34817.386 35005.571 35075.349 -172.36654 3.3651329 -7.4624041 5.5027308 -198.70178 -2398.1165
5080 570.4168 1719.9501 -1892.297 96.4602 96.4602 77.503199 34935.599 34987.186 35132.812 -172.34692 3.8857084 49.92521 5.5027465 -199.15173 -2398.1276
5090 571.71566 1723.8664 -1896.2236 96.4602 96.4602 77.503204 34875.561 34914.36 35171.685 -172.35713 4.2422892 88.80459 5.5027451 -199.60168 -2398.1266
5100 570.90777 1721.4304 -1893.7903 96.4602 96.4602 77.503314 34868.948 34955.62 35197.292 -172.35983 4.477886 114.56557 5.5027132 -200.05162 -2398.1041
5110 570.02178 1718.759 -1891.1175 96.4602 96.4602 77.503544 34901.772 35055.727 35135.377 -172.35852 3.9154856 52.97451 5.5026463 -200.50157 -2398.057
5120 570.1768 1719.2264 -1891.6005 96.4602 96.4602 77.503831 34878.449 35123.518 35083.795 -172.37409 3.4509139 1.7946633 5.502563 -200.95151 -2397.9985
5130 570.83371 1721.2072 -1893.5797 96.4602 96.4602 77.504111 34891.99 35089.155 35052.949 -172.37257 3.1726913 -28.658857 5.5024818 -201.40146 -2397.9416
5140 571.22274 1722.3802 -1894.7474 96.4602 96.4602 77.504348 34943.947 35011.169 35036.478 -172.36724 3.0244983 -44.79742 5.502413 -201.85142 -2397.8934
5150 572.46246 1726.1182 -1898.4879 96.4602 96.4602 77.50452 34937.921 34948.933 35002.934 -172.36961 2.7209331 -78.098784 5.502363 -202.30137 -2397.8583
5160 570.72912 1720.8918 -1893.249 96.4602 96.4602 77.504597 35049.868 34965.69 34998.571 -172.35719 2.6800285 -82.354264 5.5023406 -202.75132 -2397.8427
5170 569.92087 1718.4547 -1890.7981 96.4602 96.4602 77.504567 35081.372 35056.346 34938.348 -172.34337 2.1276879 -142.61896 5.5023494 -203.20127 -2397.8488
5180 571.15132 1722.1648 -1894.5076 96.4602 96.4602 77.504371 34993.27 35101.897 34887.994 -172.3428 1.6654986 -193.24856 5.5024064 -203.65123 -2397.8886
5190 572.4945 1726.2148 -1898.5878 96.4602 96.4602 77.50396 34926.142 35032.391 34922.376 -172.37301 1.9791017 -159.44254 5.5025256 -204.10118 -2397.9718
5200 571.61857 1723.5737 -1895.9304 96.4602 96.4602 77.503384 34959.368 34970.688 35013.754 -172.35668 2.8031035 -68.87334 5.5026929 -204.55113 -2398.089
5210 572.56862 1726.4383 -1898.7982 96.4602 96.4602 77.502744 34805.036 34997.158 35078.471 -172.3599 3.3861809 -5.0535751 5.5028785 -205.00107 -2398.2192
5220 573.71091 1729.8826 -1902.2487 96.4602 96.4602 77.502124 34702.729 34962.145 35147.271 -172.36602 4.0072527 62.875486 5.5030585 -205.45101 -2398.3457
5230 571.54239 1723.344 -1895.6943 96.4602 96.4602 77.501599 34818.962 34980.71 35190.367 -172.35033 4.391302 105.23514 5.5032108 -205.90095 -2398.453
5240 568.65255 1714.6304 -1886.991 96.4602 96.4602 77.501212 34988.328 35056.481 35168.391 -172.36066 4.1874201 82.716147 5.5033231 -206.35088 -2398.532
5250 568.11382 1713.006 -1885.3479 96.4602 96.4602 77.500938 35047.269 35078.395 35126.006 -172.34189 3.7938462 39.945633 5.503403 -206.80081 -2398.5882
5260 569.91638 1718.4412 -1890.7804 96.4602 96.4602 77.500714 35076.862 34997.12 35040.515 -172.33928 3.0100928 -45.859219 5.5034679 -207.25075 -2398.6338
5270 569.77484 1718.0144 -1890.3381 96.4602 96.4602 77.500451 35158.881 34951.011 35009.948 -172.3237 2.7251069 -76.794132 5.5035441 -207.70067 -2398.6872
5280 569.83013 1718.1811 -1890.5266 96.4602 96.4602 77.500113 35201.706 34872.703 35038.578 -172.34552 2.985771 -48.639014 5.5036422 -208.1506 -2398.7559
5290 570.56533 1720.3979 -1892.7426 96.4602 96.4602 77.499732 35158.804 34821.749 35078.595 -172.34474 3.3460935 -9.1567897 5.503753 -208.60053 -2398.8337
5300 571.56134 1723.4011 -1895.7677 96.4602 96.4602 77.499349 35113.972 34806.785 35069.518 -172.36659 3.2619396 -18.770829 5.5038641 -209.05045 -2398.9117
5310 572.32948 1725.7173 -1898.0794 96.4602 96.4602 77.498953 35167.384 34753.837 35019.811 -172.36213 2.8023137 -69.033439 5.5039789 -209.50037 -2398.9922
5320 572.38718 1725.8913 -1898.2764 96.4602 96.4602 77.498498 35166.617 34744.348 35033.489 -172.38516 2.9251966 -55.993607 5.504111 -209.95029 -2399.0848
5330 571.50636 1723.2353 -1895.6024 96.4602 96.4602 77.497997 35106.338 34844.394 35067.386 -172.36707 3.2252677 -22.799757 5.5042564 -210.40021 -2399.1868
5340 572.06218 1724.9113 -1897.2659 96.4602 96.4602 77.497477 35085.375 34885.694 35018.358 -172.35456 2.7688748 -72.557996 5.5044075 -210.85012 -2399.2928
5350 571.32391 1722.6852 -1895.0482 96.4602 96.4602 77.496907 35122.459 34831.599 35099.958 -172.36297 3.5080493 8.2422591 5.504573 -211.30003 -2399.4089
5360 570.53879 1720.3179 -1892.6711 96.4602 96.4602 77.496368 35053.335 34883.432 35181.535 -172.35316 4.2443762 89.063218 5.5047293 -211.74994 -2399.5189
5370 572.94831 1727.5832 -1899.9474 96.4602 96.4602 77.495935 34952.699 34913.217 35081.934 -172.36419 3.3311452 -11.146061 5.5048551 -212.19984 -2399.6074
5380 572.16603 1725.2244 -1897.5898 96.4602 96.4602 77.495512 35009.993 34964.314 35035.43 -172.36534 2.9012687 -58.243672 5.5049779 -212.64974 -2399.6935
5390 570.42086 1719.9623 -1892.3181 96.4602 96.4602 77.495046 35083.723 34971.83 35089.587 -172.35583 3.3882754 -4.7399872 5.5051131 -213.09964 -2399.7884
5400 569.50077 1717.188 -1889.5338 96.4602 96.4602 77.494593 35133.704 34940.027 35140.829 -172.34583 3.8487388 45.86638 5.5052447 -213.54954 -2399.8809
5410 571.28621 1722.5715 -1894.9255 96.4602 96.4602 77.494196 35090.726 34926.742 35061.643 -172.35396 3.1218442 -33.877371 5.5053599 -213.99943 -2399.9619
5420 572.60514 1726.5485 -1898.9019 96.4602 96.4602 77.493776 35008.926 34981.167 34987.555 -172.35347 2.4398011 -108.55401 5.5054819 -214.44933 -2400.0473
5430 572.74505 1726.9703 -1899.3321 96.4602 96.4602 77.493248 34943.399 35063.931 34964.246 -172.36176 2.2215638 -132.60372 5.505635 -214.89921 -2400.1545
5440 572.22154 1725.3918 -1897.7428 96.4602 96.4602 77.492582 34980.285 35105.376 34931.824 -172.35099 1.9151695 -165.95995 5.5058282 -215.3491 -2400.2897
5450 572.19807 1725.321 -1897.6879 96.4602 96.4602 77.491744 35056.145 35069.75 34900.417 -172.36684 1.6202637 -198.54349 5.5060716 -215.79898 -2400.4598
5460 570.3684 1719.8041 -1892.1666 96.4602 96.4602 77.490718 35088.768 35074.375 35008.103 -172.3625 2.5900175 -92.296694 5.5063694 -216.24886 -2400.6682
5470 569.19626 1716.2698 -1888.6188 96.4602 96.4602 77.489623 35077.304 35055.514 35139.15 -172.34901 3.7707277 37.213546 5.5066873 -216.69872 -2400.8915
5480 569.23324 1716.3813 -1888.7235 96.4602 96.4602 77.488612 35043.222 34991.537 35240.817 -172.3422 4.6852667 137.46252 5.5069807 -217.14859 -2401.0983
5490 571.22311 1722.3813 -1894.739 96.4602 96.4602 77.487798 34950.933 34885.843 35292.849 -172.35772 5.1526293 188.35124 5.5072171 -217.59845 -2401.2652
5500 573.30911 1728.6711 -1901.045 96.4602 96.4602 77.487229 34852.35 34853.706 35274.515 -172.37385 4.9804642 169.21949 5.5073822 -218.0483 -2401.3818
5510 570.99083 1721.6809 -1894.0724 96.4602 96.4602 77.486892 34917.309 34916.192 35325.218 -172.39155 5.442256 219.44957 5.5074801 -218.49815 -2401.451
5520 568.63731 1714.5844 -1886.9611 96.4602 96.4602 77.48682 35057.239 34983.497 35296.42 -172.37662 5.1757637 190.55157 5.5075008 -218.948 -2401.4656
5530 572.09144 1724.9995 -1897.3617 96.4602 96.4602 77.486951 35006.329 35031.634 35044.926 -172.36222 2.8774581 -60.759309 5.5074628 -219.39785 -2401.4389
5540 573.87207 1730.3686 -1902.7109 96.4602 96.4602 77.487021 34908.398 35111.938 34925.83 -172.34236 1.7870223 -179.75781 5.5074427 -219.8477 -2401.4248
5550 572.38256 1725.8773 -1898.223 96.4602 96.4602 77.486888 34887.713 35226.642 34942.551 -172.34564 1.9386305 -163.22345 5.5074813 -220.29755 -2401.4518
5560 571.97409 1724.6457 -1896.9907 96.4602 96.4602 77.486564 34880.251 35274.492 34943.326 -172.34505 1.9414877 -162.90216 5.5075752 -220.7474 -2401.5175
5570 573.03692 1727.8504 -1900.2017 96.4602 96.4602 77.486057 34866.723 35244.417 34921.386 -172.35132 1.735607 -185.55486 5.5077225 -221.19725 -2401.6205
5580 572.63511 1726.6388 -1898.9853 96.4602 96.4602 77.485355 34943.084 35174.842 34952.072 -172.34652 2.0062291 -155.85222 5.507926 -221.64709 -2401.7628
5590 570.65009 1720.6535 -1892.9976 96.4602 96.4602 77.484496 35060.126 35169.5 34989.3 -172.34418 2.3349959 -119.83038 5.5081754 -222.09693 -2401.9375
5600 570.2452 1719.4326 -1891.7708 96.4602 96.4602 77.483528 35038.316 35188.682 35021.282 -172.33816 2.6138285 -89.206611 5.5084564 -222.54676 -2402.1344
5610 572.65583 1726.7013 -1899.0594 96.4602 96.4602 77.482483 34925.131 35162.354 34980.976 -172.35815 2.235463 -130.97832 5.5087597 -222.99659 -2402.3471
5620 575.00765 1733.7926 -1906.1297 96.4602 96.4602 77.481317 34889.772 35117.797 34890.098 -172.33709 1.3866139 -223.49308 5.5090982 -223.44641 -2402.5839
5630 575.88592 1736.4408 -1908.7963 96.4602 96.4602 77.479937 34857.462 35130.01 34865.151 -172.35548 1.1440991 -250.37586 5.5094987 -223.89623 -2402.8637
5640 572.33723 1725.7406 -1898.0721 96.4602 96.4602 77.478319 34983.211 35268.794 34895.115 -172.33143 1.3933176 -222.68232 5.5099685 -224.34603 -2403.192
5650 568.74733 1714.9162 -1887.2434 96.4602 96.4602 77.476502 35184.222 35307.062 34949.701 -172.32726 1.8683214 -170.64712 5.5104961 -224.79583 -2403.5612
5660 568.46746 1714.0723 -1886.3998 96.4602 96.4602 77.474554 35266.239 35180.65 35032.585 -172.32752 2.6010552 -90.495414 5.5110613 -225.24561 -2403.9576
5670 569.0491 1715.8261 -1888.1799 96.4602 96.4602 77.472575 35259.86 35059.176 35135.47 -172.3538 3.5205492 9.6125474 5.5116358 -225.69538 -2404.3615
5680 567.52263 1711.2234 -1883.5636 96.4602 96.4602 77.470685 35276.303 35071.268 35239.067 -172.34023 4.441069 110.5574 5.5121845 -226.14514 -2404.7485
5690 568.94633 1715.5162 -1887.8708 96.4602 96.4602 77.46898 35254.295 35070.47 35175.808 -172.35456 3.8429432 44.905153 5.5126795 -226.5949 -2405.0979
5700 571.18824 1722.2762 -1894.6376 96.4602 96.4602 77.467388 35207.06 35071.719 35068.783 -172.36149 2.8448905 -64.352699 5.5131416 -227.04464 -2405.423
5710 572.85475 1727.3011 -1899.665 96.4602 96.4602 77.465784 35176.208 35085.384 34970.294 -172.36395 1.9239683 -165.0929 5.5136073 -227.49437 -2405.7498
5720 573.64324 1729.6786 -1902.0559 96.4602 96.4602 77.46404 35177.206 35137.233 34868.204 -172.37729 0.97017021 -269.6295 5.5141134 -227.94409 -2406.1038
5730 571.86903 1724.3289 -1896.7035 96.4602 96.4602 77.462063 35217.273 35172.28 34936.846 -172.37458 1.5723414 -203.76191 5.5146873 -228.3938 -2406.5053
5740 572.75719 1727.0069 -1899.3756 96.4602 96.4602 77.459925 35152.99 35072.372 35057.588 -172.36872 2.6485187 -86.019655 5.515308 -228.8435 -2406.9406
5750 573.00543 1727.7554 -1900.1257 96.4602 96.4602 77.457766 35141.015 34967.508 35175.67 -172.37023 3.7012929 29.032278 5.5159346 -229.29319 -2407.3818
5760 571.05284 1721.8679 -1894.2361 96.4602 96.4602 77.455719 35194.977 35000.591 35243.399 -172.36827 4.2942323 93.890153 5.5165287 -229.74286 -2407.8011
5770 571.55118 1723.3705 -1895.743 96.4602 96.4602 77.453851 35192.416 35002.443 35211.605 -172.37247 3.9797944 59.474513 5.517071 -230.19253 -2408.184
5780 574.98223 1733.716 -1906.0863 96.4602 96.4602 77.452127 35040.807 34916.102 35201.216 -172.37038 3.8621092 46.666898 5.5175713 -230.64218 -2408.537
5790 576.03074 1736.8775 -1909.2824 96.4602 96.4602 77.450523 35032.809 34886.125 35172.337 -172.40487 3.5827747 15.536869 5.518037 -231.09182 -2408.8654
5800 574.00459 1730.7681 -1903.1627 96.4602 96.4602 77.44899 35218.554 34968.107 35071.62 -172.39458 2.6394057 -87.33138 5.518482 -231.54146 -2409.1785
5810 573.63786 1729.6624 -1902.0607 96.4602 96.4602 77.447417 35317.416 34954.338 35035.575 -172.39834 2.289874 -125.58306 5.5189385 -231.99108 -2409.499
5820 572.9362 1727.5467 -1899.9392 96.4602 96.4602 77.445774 35313.191 34908.043 35157.502 -172.39254 3.3840585 -5.9614288 5.5194155 -232.4407 -2409.8344
5830 571.01386 1721.7503 -1894.1449 96.4602 96.4602 77.444188 35307.248 34938.309 35290.593 -172.39455 4.5824487 124.90364 5.5198759 -232.89031 -2410.1593
5840 572.32548 1725.7052 -1898.1059 96.4602 96.4602 77.442792 35270.7 34923.821 35257.007 -172.40073 4.2578503 89.358422 5.5202812 -233.3399 -2410.4458
5850 574.47475 1732.1858 -1904.5901 96.4602 96.4602 77.441558 35237.351 34815.073 35252.372 -172.40432 4.2000637 82.991915 5.5206395 -233.78949 -2410.6987
5860 571.91959 1724.4814 -1896.8816 96.4602 96.4602 77.440487 35307.942 34797.399 35406.369 -172.40021 5.5958017 235.48677 5.5209503 -234.23908 -2410.9185
5870 568.20698 1713.2869 -1885.6823 96.4602 96.4602 77.439731 35388.911 34914.68 35499.067 -172.39542 6.4341137 327.12343 5.5211698 -234.68866 -2411.0744
5880 569.1859 1716.2386 -1888.6476 96.4602 96.4602 77.439369 35357.845 34987.027 35389.461 -172.409 5.4278177 217.00932 5.5212748 -235.13823 -2411.149
5890 572.31237 1725.6657 -1898.0959 96.4602 96.4602 77.439274 35310.089 34938.187 35247.252 -172.43017 4.1276598 74.667794 5.5213023 -235.58781 -2411.1684
5900 573.86292 1730.341 -1902.7745 96.4602 96.4602 77.439283 35305.544 34863.416 35209.739 -172.43356 3.7847612 37.166904 5.5212999 -236.03738 -2411.1667
5910 572.30847 1725.6539 -1898.0562 96.4602 96.4602 77.439343 35314.951 34939.141 35245.362 -172.40228 4.1066159 72.874966 5.5212823 -236.48695 -2411.1543
5920 573.613 1729.5874 -1901.9879 96.4602 96.4602 77.439477 35215.702 35000.652 35192.292 -172.40048 3.6219907 19.992604 5.5212433 -236.93653 -2411.1268
5930 576.11162 1737.1214 -1909.5491 96.4602 96.4602 77.439632 35085.302 34970.203 35165.179 -172.42771 3.3801861 -6.9021309 5.5211983 -237.3861 -2411.0952
5940 576.27605 1737.6172 -1910.0342 96.4602 96.4602 77.439783 35055.547 34924.363 35224.83 -172.41705 3.9266557 52.958899 5.5211547 -237.83568 -2411.0644
5950 573.95261 1730.6114 -1903.0248 96.4602 96.4602 77.439992 35128.256 34950.958 35297.325 -172.4134 4.5926913 125.74801 5.521094 -238.28526 -2411.0216
5960 569.7204 1717.8502 -1890.2313 96.4602 96.4602 77.440344 35248.894 35058.834 35379.506 -172.38111 5.3445229 208.42287 5.5209917 -238.73484 -2410.9494
5970 570.21842 1719.3519 -1891.7357 96.4602 96.4602 77.440915 35312 35013.574 35322.068 -172.38378 4.826324 151.78538 5.5208261 -239.18442 -2410.8322
5980 573.26571 1728.5402 -1900.9482 96.4602 96.4602 77.441633 35325.519 34913.536 35183.06 -172.40794 3.5665603 13.7846 5.5206177 -239.634 -2410.6853
5990 570.53424 1720.3042 -1892.6983 96.4602 96.4602 77.442364 35413.303 34939.92 35265.691 -172.39418 4.3303614 97.443118 5.5204053 -240.08359 -2410.5358
6000 568.0103 1712.6939 -1885.0786 96.4602 96.4602 77.44319 35370.79 35018.857 35402.003 -172.38471 5.5876648 234.91322 5.5201656 -240.53319 -2410.3664
6010 571.30669 1722.6333 -1895.0351 96.4602 96.4602 77.444236 35211.389 35020.13 35294.233 -172.40183 4.6172151 128.61095 5.519862 -240.98279 -2410.1519
6020 574.65907 1732.7416 -1905.137 96.4602 96.4602 77.445385 35128.028 35034.399 35094.386 -172.39539 2.8010701 -69.62415 5.5195286 -241.4324 -2409.9173
6030 574.51761 1732.315 -1904.7337 96.4602 96.4602 77.446419 35172.726 35067.174 35025.789 -172.41869 2.1900867 -136.76908 5.5192282 -241.88201 -2409.707
6040 570.46828 1720.1053 -1892.5204 96.4602 96.4602 77.447279 35241.223 35143.908 35196.769 -172.41508 3.7658002 35.416717 5.5189788 -242.33163 -2409.532
6050 566.42051 1707.9002 -1880.3113 96.4602 96.4602 77.448148 35275.31 35261.668 35359.368 -172.41105 5.2648691 199.23485 5.5187266 -242.78125 -2409.354
6060 567.14 1710.0697 -1882.489 96.4602 96.4602 77.449196 35213.937 35325.144 35305.67 -172.41935 4.7882186 147.00798 5.5184223 -243.23088 -2409.139
6070 568.05334 1712.8236 -1885.2503 96.4602 96.4602 77.450374 35235.055 35324.817 35199.116 -172.42667 3.8292074 42.106408 5.5180802 -243.68051 -2408.8981
6080 569.79757 1718.0829 -1890.4911 96.4602 96.4602 77.451557 35245.816 35259.809 35099.272 -172.40815 2.9274089 -56.077196 5.5177368 -244.13016 -2408.6569
6090 572.60228 1726.5398 -1898.9482 96.4602 96.4602 77.452631 35106.378 35240.353 35029.248 -172.40835 2.3002396 -124.59528 5.5174252 -244.5798 -2408.4385
6100 572.90007 1727.4377 -1899.8365 96.4602 96.4602 77.453527 34968.721 35307.377 35060.159 -172.39879 2.5929924 -92.425956 5.5171649 -245.02946 -2408.2562
6110 573.41851 1729.001 -1901.3981 96.4602 96.4602 77.454274 34910.753 35328.859 35046.889 -172.39715 2.4808114 -104.64899 5.5169483 -245.47912 -2408.1044
6120 572.32922 1725.7165 -1898.1093 96.4602 96.4602 77.454873 34939.954 35346.066 35071.204 -172.39283 2.7102606 -79.493172 5.5167744 -245.92878 -2407.9825
6130 571.32206 1722.6796 -1895.0643 96.4602 96.4602 77.455358 34924.648 35370.619 35131.084 -172.38469 3.2630946 -18.931787 5.5166336 -246.37845 -2407.8836
6140 571.89855 1724.4179 -1896.8039 96.4602 96.4602 77.455798 34866.331 35355.666 35159.964 -172.38596 3.5332271 10.56569 5.5165057 -246.82812 -2407.7938
6150 570.74316 1720.9341 -1893.3137 96.4602 96.4602 77.456238 34911.479 35348.919 35202.692 -172.37959 3.9288124 53.911457 5.516378 -247.27779 -2407.7039
6160 569.29096 1716.5554 -1888.9289 96.4602 96.4602 77.456712 35057.171 35380.057 35123.677 -172.37356 3.2108733 -24.439287 5.5162406 -247.72746 -2407.6072
6170 570.96865 1721.614 -1894.0025 96.4602 96.4602 77.457133 35158.872 35263.278 35009.48 -172.3885 2.173798 -138.04625 5.5161184 -248.17714 -2407.5216
6180 569.52984 1717.2757 -1889.6605 96.4602 96.4602 77.457392 35247.475 35244.897 35046.411 -172.38486 2.514423 -100.7516 5.5160433 -248.62682 -2407.4689
6190 566.91708 1709.3975 -1881.7826 96.4602 96.4602 77.457525 35245.785 35364.089 35128.082 -172.38506 3.2634473 -18.893578 5.5160045 -249.0765 -2407.4418
6200 567.99988 1712.6624 -1885.0638 96.4602 96.4602 77.457628 35141.599 35351.907 35168.403 -172.40131 3.6363946 21.571556 5.5159748 -249.52618 -2407.4208
6210 570.12309 1719.0644 -1891.4466 96.4602 96.4602 77.457742 35104.038 35274.504 35123.367 -172.38217 3.2226165 -23.30391 5.5159417 -249.97586 -2407.3975
6220 570.5332 1720.301 -1892.6857 96.4602 96.4602 77.457829 35111.706 35239.055 35109.02 -172.38466 3.0928769 -37.52846 5.5159162 -250.42554 -2407.3796
6230 572.95374 1727.5996 -1900.0063 96.4602 96.4602 77.457862 35009.03 35226.638 35035.311 -172.40679 2.4225418 -111.19207 5.5159068 -250.87522 -2407.3731
6240 573.35771 1728.8176 -1901.1985 96.4602 96.4602 77.457759 34959.888 35328.056 34950.042 -172.38089 1.6367513 -196.60444 5.5159365 -251.3249 -2407.3938
6250 571.7549 1723.9848 -1896.3392 96.4602 96.4602 77.457436 35042.485 35382.459 34937.49 -172.35443 1.5133914 -209.61042 5.5160304 -251.77458 -2407.4594
6260 572.61682 1726.5837 -1898.9484 96.4602 96.4602 77.456882 35015.14 35316.605 34977.749 -172.36476 1.8764066 -170.1286 5.5161912 -252.22426 -2407.572
6270 573.37787 1728.8784 -1901.2456 96.4602 96.4602 77.456151 34993.21 35213.778 35055.853 -172.36716 2.5821316 -93.050823 5.5164035 -252.67393 -2407.7208
6280 572.77203 1727.0517 -1899.45 96.4602 96.4602 77.455344 35019.711 35107.948 35196.758 -172.39834 3.8663232 46.72195 5.5166377 -253.1236 -2407.8855
6290 570.28449 1719.5511 -1891.9492 96.4602 96.4602 77.454625 35056.245 35128.991 35340.959 -172.39812 5.1765938 189.9136 5.5168465 -253.57327 -2408.0329
6300 569.34486 1716.7179 -1889.1009 96.4602 96.4602 77.454149 35035.148 35175.225 35394.08 -172.38304 5.6540593 242.36722 5.5169846 -254.02293 -2408.1307
6310 569.37279 1716.8021 -1889.1875 96.4602 96.4602 77.45397 35057.78 35175.586 35361.022 -172.38538 5.3496009 209.05887 5.5170364 -254.47259 -2408.1674
6320 571.41558 1722.9616 -1895.3582 96.4602 96.4602 77.454039 35061.049 35104.663 35265.363 -172.39662 4.4769077 113.49534 5.5170165 -254.92225 -2408.1534
6330 571.40721 1722.9364 -1895.339 96.4602 96.4602 77.454248 35047.505 35120.85 35253.741 -172.40264 4.3742525 102.16823 5.5169556 -255.37191 -2408.1104
6340 571.06053 1721.8911 -1894.2813 96.4602 96.4602 77.454576 35005.318 35144.759 35291.526 -172.39023 4.7222093 140.4133 5.5168604 -255.82157 -2408.0433
6350 573.10639 1728.0598 -1900.4701 96.4602 96.4602 77.45505 34967.71 35057.023 35260.066 -172.41022 4.4437332 109.61802 5.5167229 -256.27124 -2407.9462
6360 573.27661 1728.5731 -1900.9814 96.4602 96.4602 77.455631 35025.122 35062.226 35177.011 -172.40827 3.6908543 27.379059 5.5165542 -256.7209 -2407.8274
6370 572.86022 1727.3176 -1899.7218 96.4602 96.4602 77.45622 35047.686 35155.607 35087.291 -172.4042 2.8767117 -61.515637 5.5163834 -257.17057 -2407.7074
6380 571.45368 1723.0765 -1895.445 96.4602 96.4602 77.456733 35060.221 35171.87 35157.153 -172.36847 3.516616 9.0655906 5.5162345 -257.62025 -2407.6029
6390 573.17599 1728.2697 -1900.6338 96.4602 96.4602 77.457228 34982.953 35110.357 35170.276 -172.36404 3.6423303 22.884758 5.5160906 -258.06992 -2407.5017
6400 573.50757 1729.2695 -1901.6132 96.4602 96.4602 77.457731 35031.686 35048.785 35166.909 -172.34375 3.6146087 20.223246 5.5159447 -258.5196 -2407.3991
6410 571.62095 1723.5809 -1895.9308 96.4602 96.4602 77.458242 35160.183 35046.3 35193.32 -172.34994 3.8638477 47.351257 5.5157964 -258.96929 -2407.2947
6420 571.33248 1722.7111 -1895.0679 96.4602 96.4602 77.458783 35191.56 35069.15 35166.06 -172.35679 3.6225186 20.850376 5.5156392 -259.41897 -2407.1842
6430 572.15566 1725.1932 -1897.5518 96.4602 96.4602 77.459328 35129.909 35109.518 35118.925 -172.35861 3.1985541 -25.520619 5.5154812 -259.86866 -2407.0731
6440 572.16264 1725.2142 -1897.5606 96.4602 96.4602 77.459823 35046.155 35203.176 35091.003 -172.34639 2.9474128 -52.747456 5.5153375 -260.31835 -2406.9722
6450 573.21385 1728.3839 -1900.7258 96.4602 96.4602 77.460234 35017.891 35184.581 35046.687 -172.34192 2.5464934 -96.4869 5.5152182 -260.76805 -2406.8886
6460 572.36601 1725.8274 -1898.1689 96.4602 96.4602 77.460524 35100.538 35110.13 35095.325 -172.34154 2.9951042 -47.441713 5.515134 -261.21774 -2406.8295
6470 569.18591 1716.2386 -1888.5544 96.4602 96.4602 77.460758 35189.795 35123.093 35224.359 -172.31578 4.1742943 81.920287 5.515066 -261.66744 -2406.7817
6480 570.40128 1719.9033 -1892.2323 96.4602 96.4602 77.461059 35183.616 35081.659 35182.342 -172.32907 3.7959926 40.326415 5.5149786 -262.11714 -2406.7201
6490 569.53084 1717.2787 -1889.6314 96.4602 96.4602 77.461406 35239.485 35059.468 35207.648 -172.35271 4.0358546 66.117653 5.5148781 -262.56684 -2406.6494
6500 568.53994 1714.2908 -1886.6392 96.4602 96.4602 77.461823 35246.42 35048.488 35281.632 -172.34831 4.7173048 140.68747 5.514757 -263.01655 -2406.5641
6510 569.28904 1716.5496 -1888.866 96.4602 96.4602 77.462381 35134.186 35116.717 35269.346 -172.3164 4.6068188 129.18465 5.5145948 -263.46625 -2406.4496
6520 569.6678 1717.6916 -1890.0218 96.4602 96.4602 77.463067 35063.689 35211.654 35213.745 -172.33014 4.1093196 74.546651 5.5143957 -263.91596 -2406.3093
6530 570.59873 1720.4986 -1892.8424 96.4602 96.4602 77.463817 35036.633 35202.755 35179.099 -172.34381 3.8042951 40.952147 5.5141781 -264.36568 -2406.1562
6540 569.22046 1716.3428 -1888.7036 96.4602 96.4602 77.464597 35027.876 35252.275 35236.821 -172.36083 4.3450957 99.768531 5.5139518 -264.8154 -2405.997
6550 567.73704 1711.8699 -1884.2147 96.4602 96.4602 77.465469 35063.245 35228.893 35327.702 -172.34477 5.1848994 191.8741 5.5136985 -265.26512 -2405.8183
6560 570.24872 1719.4433 -1891.8039 96.4602 96.4602 77.466525 35023.567 35084.359 35318.892 -172.36063 5.1205694 184.545 5.5133921 -265.71485 -2405.6019
6570 570.56176 1720.3871 -1892.7614 96.4602 96.4602 77.467756 34979.844 35130.194 35284.232 -172.37429 4.8216958 151.61184 5.5130348 -266.16459 -2405.3499
6580 568.53679 1714.2814 -1886.627 96.4602 96.4602 77.469131 34959.036 35226.548 35351.216 -172.34563 5.4471851 220.52503 5.5126357 -266.61433 -2405.0683
6590 567.75202 1711.9151 -1884.2519 96.4602 96.4602 77.470717 34995.476 35155.887 35432.872 -172.3368 6.2128821 304.40821 5.5121751 -267.06408 -2404.7426
6600 568.91159 1715.4115 -1887.7816 96.4602 96.4602 77.472588 35009.839 35094.378 35377.445 -172.37015 5.7357901 251.60584 5.511632 -267.51385 -2404.3584
6610 569.32421 1716.6556 -1889.0015 96.4602 96.4602 77.474687 34974.431 35130.465 35324.653 -172.34584 5.2761257 201.75879 5.5110229 -267.96362 -2403.9285
6620 569.14362 1716.1111 -1888.4492 96.4602 96.4602 77.476952 34900.364 35185.344 35329.492 -172.33809 5.3481933 209.77568 5.5103654 -268.41341 -2403.4648
6630 570.73946 1720.923 -1893.2585 96.4602 96.4602 77.479367 34831.991 35206.708 35229.075 -172.3355 4.4609643 112.74763 5.5096643 -268.86321 -2402.9708
6640 571.51554 1723.263 -1895.6175 96.4602 96.4602 77.481817 34871.54 35239.262 35067.676 -172.35448 3.0203805 -45.213561 5.5089532 -269.31302 -2402.4719
6650 572.40455 1725.9436 -1898.2888 96.4602 96.4602 77.484128 34886.336 35212.313 34984.141 -172.34515 2.2848772 -125.50572 5.5082822 -269.76285 -2402.0029
6660 572.91406 1727.4799 -1899.8168 96.4602 96.4602 77.486208 34855.567 35211.448 34951.424 -172.33691 2.0109772 -155.30421 5.5076786 -270.21269 -2401.5813
6670 573.03451 1727.8431 -1900.183 96.4602 96.4602 77.488027 34844.538 35185.568 34958.458 -172.3399 2.0988029 -145.71768 5.5071505 -270.66254 -2401.2128
6680 572.57502 1726.4576 -1898.8094 96.4602 96.4602 77.489614 34803.239 35159.191 35040.177 -172.35181 2.8674559 -61.771614 5.5066898 -271.1124 -2400.8906
6690 573.32905 1728.7312 -1901.0765 96.4602 96.4602 77.491055 34798.112 35111.697 35020.757 -172.34522 2.7073503 -79.169366 5.5062716 -271.56228 -2400.5978
6700 573.29674 1728.6338 -1900.9715 96.4602 96.4602 77.492348 34855.59 35061.74 35004.794 -172.33768 2.5767528 -93.318641 5.5058962 -272.01215 -2400.3352
6710 570.98327 1721.6581 -1893.9734 96.4602 96.4602 77.49349 34987.41 35034.413 35065.828 -172.31529 3.145018 -30.681507 5.5055647 -272.46204 -2400.1031
6720 570.70029 1720.8048 -1893.1283 96.4602 96.4602 77.494548 35021.563 34993.935 35095.585 -172.32347 3.4316425 0.55955724 5.5052575 -272.91193 -2399.8878
6730 570.8494 1721.2545 -1893.5919 96.4602 96.4602 77.495572 34930.742 34999.34 35171.048 -172.33746 4.136183 77.460195 5.5049603 -273.36183 -2399.6791
6740 570.15963 1719.1746 -1891.4941 96.4602 96.4602 77.496653 34829.957 35048.792 35266.296 -172.31953 5.0168293 174.22361 5.5046467 -273.81173 -2399.4583
6750 571.3075 1722.6357 -1894.9387 96.4602 96.4602 77.497881 34796.754 35040.303 35210.643 -172.30298 4.5217131 120.29362 5.5042902 -274.26165 -2399.2072
6760 573.59678 1729.5385 -1901.8605 96.4602 96.4602 77.499203 34792.831 34943.992 35136.36 -172.32198 3.8635755 47.865535 5.5039064 -274.71156 -2398.9375
6770 570.0668 1718.8947 -1891.1974 96.4602 96.4602 77.50055 34924.799 34980.323 35228.718 -172.30265 4.7207983 142.1142 5.5035155 -275.16149 -2398.6627
6780 564.74032 1702.834 -1875.1306 96.4602 96.4602 77.502022 35095.567 35036.525 35390.584 -172.29654 6.216384 306.04447 5.5030883 -275.61142 -2398.3613
6790 565.24503 1704.3559 -1876.6514 96.4602 96.4602 77.503778 35130.988 34983.526 35351.429 -172.29553 5.8814934 269.35484 5.5025783 -276.06137 -2398.0008
6800 569.6387 1717.6039 -1889.8933 96.4602 96.4602 77.505777 35012.59 34889.376 35211.911 -172.28946 4.6327332 132.64093 5.5019982 -276.51132 -2397.5921
6810 570.96817 1721.6126 -1893.8979 96.4602 96.4602 77.507868 34940.33 34875.008 35175.563 -172.28529 4.3270715 99.227649 5.5013912 -276.96129 -2397.1656
6820 569.93573 1718.4995 -1890.8003 96.4602 96.4602 77.510006 34926.603 34901.766 35222.804 -172.30079 4.7880781 149.46857 5.5007706 -277.41127 -2396.7295
6830 568.70751 1714.7961 -1887.1095 96.4602 96.4602 77.512238 34908.146 34957.571 35267.14 -172.31342 5.2233035 196.93584 5.5001227 -277.86126 -2396.2735
6840 567.26344 1710.4419 -1882.7442 96.4602 96.4602 77.514616 34954.129 34992.506 35280.028 -172.3023 5.3695616 213.1618 5.4994323 -278.31127 -2395.7873
6850 568.35544 1713.7345 -1886.0621 96.4602 96.4602 77.517145 34958.332 34969.285 35200.161 -172.32759 4.6776161 136.84305 5.4986982 -278.76128 -2395.2709
6860 569.68261 1717.7363 -1890.0339 96.4602 96.4602 77.519739 35031.494 34868.663 35105.594 -172.29762 3.8432435 45.916057 5.4979453 -279.21132 -2394.7426
6870 572.27796 1725.5619 -1897.857 96.4602 96.4602 77.522286 35059.851 34733.198 34992.927 -172.29504 2.8477473 -63.177753 5.497206 -279.66137 -2394.2253
6880 574.66295 1732.7533 -1905.0587 96.4602 96.4602 77.524663 34953.565 34720.579 34907.315 -172.30545 2.0989536 -145.45404 5.4965161 -280.11143 -2393.7441
6890 571.99277 1724.702 -1896.9842 96.4602 96.4602 77.526795 34925.133 34845.678 34981.819 -172.28217 2.8013419 -67.959087 5.4958973 -280.56151 -2393.3125
6900 568.23495 1713.3712 -1885.6547 96.4602 96.4602 77.528766 34999.026 34942.752 35065.787 -172.28351 3.5921145 18.774863 5.495325 -281.0116 -2392.9121
6910 568.48225 1714.1169 -1886.4048 96.4602 96.4602 77.530669 35045.075 34913.769 35010.287 -172.28789 3.1111798 -34.05537 5.4947728 -281.4617 -2392.5256
6920 568.66253 1714.6605 -1886.9607 96.4602 96.4602 77.53246 35034.501 34948.838 34950.317 -172.30018 2.5893857 -91.51203 5.4942529 -281.91181 -2392.1623
6930 568.78076 1715.017 -1887.3081 96.4602 96.4602 77.534077 35030.461 34947.68 34932.554 -172.29111 2.446518 -107.0053 5.4937832 -282.36193 -2391.8346
6940 569.82822 1718.1753 -1890.4601 96.4602 96.4602 77.535509 35028.104 34864.984 34930.15 -172.2848 2.4417298 -107.40128 5.4933678 -282.81206 -2391.5446
6950 570.57648 1720.4315 -1892.7144 96.4602 96.4602 77.536757 35010.891 34825.562 34921.562 -172.28287 2.3789935 -114.23808 5.4930055 -283.26219 -2391.2918
6960 570.32325 1719.668 -1891.9541 96.4602 96.4602 77.537828 34948.916 34864.511 34959.115 -172.28606 2.7352944 -75.182288 5.4926946 -283.71234 -2391.0747
6970 569.46817 1717.0897 -1889.3554 96.4602 96.4602 77.538767 34929.455 34917.702 34991.71 -172.26574 3.0408503 -41.269322 5.492422 -284.16248 -2390.8841
6980 567.28043 1710.4931 -1882.7616 96.4602 96.4602 77.539634 35020.383 34860.746 35118.271 -172.26847 4.2054075 86.507917 5.4921704 -284.61264 -2390.7078
6990 566.9536 1709.5076 -1881.769 96.4602 96.4602 77.540561 35082.359 34757.88 35173.32 -172.26138 4.7176404 142.85909 5.4919011 -285.0628 -2390.5186
7000 569.05033 1715.8298 -1888.1196 96.4602 96.4602 77.54161 35049.094 34694.464 35100.346 -172.2898 4.0710116 71.356528 5.4915966 -285.51296 -2390.3047
Loop time of 397.076 on 4 procs for 6000 steps with 23328 atoms
Pair time (%) = 238.196 (59.9875)
Neigh time (%) = 13.2171 (3.32862)
Comm time (%) = 90.9414 (22.9028)
Outpt time (%) = 1.60804 (0.404971)
Other time (%) = 53.1133 (13.3761)
Nlocal: 5832 ave 5859 max 5798 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 11852.5 ave 11878 max 11842 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Neighs: 681053 ave 685049 max 675230 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 2724211
Ave neighs/atom = 116.779
Neighbor list builds = 173
Dangerous builds = 0

109
examples/nemd/log.nemd.15Jan10.linux.1
View File

@ -1,109 +0,0 @@
LAMMPS (15 Jan 2010)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2d
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000
run 50000
Memory usage per processor = 1.79413 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.2012042 0.22081446 0 1.4145111 5.8120719 189.52855
2000 1.0767516 0.25949119 0 1.3295131 6.2939834 189.52855
3000 1.0882149 0.23942976 0 1.3208433 6.3539899 189.52855
4000 1.0569858 0.1912429 0 1.2416226 5.3475152 189.52855
5000 0.90570905 0.30854001 0 1.2085884 6.6222959 189.52855
6000 0.9560783 0.28933182 0 1.2394346 6.3974686 189.52855
7000 0.9242464 0.30430014 0 1.22277 6.3857165 189.52855
8000 1.0058944 0.24953307 0 1.2491406 6.2907977 189.52855
9000 0.98817178 0.23055883 0 1.2125545 5.6871744 189.52855
10000 1.003189 0.20720092 0 1.20412 4.8331985 189.52855
11000 0.99607611 0.21487084 0 1.2047215 5.5943291 189.52855
12000 0.91299135 0.32690597 0 1.2341911 6.6590202 189.52855
13000 1.0146728 0.21791471 0 1.2262458 5.884018 189.52855
14000 0.98640744 0.21750997 0 1.1977524 5.1440533 189.52855
15000 0.92296791 0.30545848 0 1.2226578 6.4052895 189.52855
16000 0.89602594 0.36079164 0 1.2512174 7.2617976 189.52855
17000 0.96576955 0.31662232 0 1.2763558 6.9676453 189.52855
18000 1.0114547 0.24587872 0 1.2510118 5.6157237 189.52855
19000 0.9728287 0.30497742 0 1.2717259 6.1278552 189.52855
20000 0.96401301 0.25984019 0 1.2178281 6.2621213 189.52855
21000 1.0483248 0.19822091 0 1.2399937 5.5754334 189.52855
22000 0.90880098 0.30640691 0 1.2095279 6.6576735 189.52855
23000 0.93193147 0.28718965 0 1.2132965 6.8008149 189.52855
24000 1.0070405 0.2502125 0 1.250959 5.0578769 189.52855
25000 0.96113439 0.33516287 0 1.2902902 6.8932201 189.52855
26000 1.0224641 0.32357446 0 1.3396482 7.0686174 189.52855
27000 1.0142229 0.29840669 0 1.3062907 7.0706592 189.52855
28000 1.0556931 0.2634605 0 1.3125555 6.371212 189.52855
29000 1.0663996 0.21341607 0 1.2731507 5.5057383 189.52855
30000 1.0427043 0.28073588 0 1.3169232 6.7270988 189.52855
31000 1.0933526 0.21881359 0 1.3053328 5.967794 189.52855
32000 1.126287 0.28055813 0 1.3998058 6.4809039 189.52855
33000 1.1386196 0.25485354 0 1.3863568 5.5313197 189.52855
34000 1.0541135 0.25160829 0 1.2991336 6.4758875 189.52855
35000 1.0346118 0.20157374 0 1.2297193 5.5242872 189.52855
36000 1.0220451 0.26528342 0 1.2809407 5.9534973 189.52855
37000 0.94224181 0.27387683 0 1.2102296 5.8226054 189.52855
38000 0.88238291 0.30383521 0 1.1807032 6.8181355 189.52855
39000 0.86616889 0.27526456 0 1.1360199 5.9525996 189.52855
40000 0.92506103 0.21325422 0 1.1325336 5.3828437 189.52855
41000 0.89114199 0.29109788 0 1.1766702 5.5498171 189.52855
42000 0.96125218 0.21212796 0 1.1673723 6.057222 189.52855
43000 0.85046519 0.32977249 0 1.1749223 6.7703961 189.52855
44000 0.89991494 0.25875712 0 1.1530476 5.7430412 189.52855
45000 0.96574851 0.23915005 0 1.1988626 5.7800368 189.52855
46000 0.93946975 0.26210135 0 1.1956994 5.9228334 189.52855
47000 0.95006307 0.27529525 0 1.2194204 5.6874777 189.52855
48000 0.94760079 0.31286559 0 1.2545439 6.8017985 189.52855
49000 1.0201635 0.23370146 0 1.247489 5.7319042 189.52855
50000 1.0180144 0.28088095 0 1.2925328 6.8305962 189.52855
Loop time of 1.79051 on 1 procs for 50000 steps with 160 atoms
Pair time (%) = 0.323282 (18.0553)
Neigh time (%) = 0.192918 (10.7745)
Comm time (%) = 0.0965576 (5.39274)
Outpt time (%) = 0.142875 (7.97957)
Other time (%) = 1.03488 (57.7979)
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 67 ave 67 max 67 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 346 ave 346 max 346 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 346
Ave neighs/atom = 2.1625
Neighbor list builds = 5075
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d NEMD simulation
units lj
atom_style atomic
dimension 2d
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box 2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 160 atoms
mass * 1.0
velocity all create 1.44 87287 loop geom
region slice block 4 6 INF INF INF INF
set region slice type 2
40 settings made for type
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin
neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000
run 50000
Memory usage per processor = 1.78793 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 0 0 1.431 1.2080502 189.52855
1000 1.1697926 0.21325256 0 1.3757339 5.2080616 189.52855
2000 1.0171912 0.29202538 0 1.3028591 6.2516963 189.52855
3000 0.99202333 0.30099879 0 1.286822 7.1377169 189.52855
4000 0.99232557 0.27498873 0 1.2611123 6.0634528 189.52855
5000 0.97745735 0.29346168 0 1.2648099 6.6231602 189.52855
6000 0.96324554 0.2806326 0 1.2378579 6.0791693 189.52855
7000 0.99859204 0.21058692 0 1.2029378 5.312413 189.52855
8000 1.0109566 0.19053005 0 1.1951682 5.114073 189.52855
9000 0.95156948 0.32960966 0 1.2752318 6.5200852 189.52855
10000 1.0191357 0.31557253 0 1.3283386 7.1244854 189.52855
11000 1.1018622 0.26166595 0 1.3566415 6.0071258 189.52855
12000 0.95953724 0.32378335 0 1.2773235 6.5580551 189.52855
13000 0.99604838 0.28112532 0 1.2709484 5.8429234 189.52855
14000 0.98563574 0.26169744 0 1.241173 6.4164311 189.52855
15000 0.92737672 0.33493598 0 1.2565166 6.6062139 189.52855
16000 1.0265957 0.30841831 0 1.3285978 6.1821594 189.52855
17000 1.0505551 0.29047684 0 1.334466 6.4765709 189.52855
18000 1.023749 0.30815214 0 1.3255027 6.4360345 189.52855
19000 1.0622229 0.26746679 0 1.3230508 6.8574883 189.52855
20000 0.99608874 0.28935768 0 1.2792209 6.4973609 189.52855
21000 0.851408 0.40391264 0 1.2499993 7.3912909 189.52855
22000 1.0164398 0.24350199 0 1.253589 5.7972579 189.52855
23000 0.88174953 0.29295782 0 1.1691964 6.28054 189.52855
24000 0.88857525 0.27769473 0 1.1607164 6.4411819 189.52855
25000 0.93768809 0.22811728 0 1.1599448 5.3899741 189.52855
26000 0.98689182 0.20645177 0 1.1871755 6.304808 189.52855
27000 0.98179116 0.2703235 0 1.2459785 6.2078968 189.52855
28000 1.0269935 0.29466654 0 1.3152413 6.4206253 189.52855
29000 1.0485442 0.25103427 0 1.2930251 6.4645081 189.52855
30000 0.94283251 0.3869333 0 1.3238731 7.494888 189.52855
31000 0.99405512 0.30858393 0 1.2964262 6.4172739 189.52855
32000 0.99236928 0.3424265 0 1.3285935 7.4622891 189.52855
33000 1.0723477 0.24935882 0 1.3150043 5.7473008 189.52855
34000 1.1142726 0.30080541 0 1.4081138 6.4037583 189.52855
35000 1.0377685 0.30305798 0 1.3343404 7.1194281 189.52855
36000 0.99340093 0.3114247 0 1.2986169 6.7621457 189.52855
37000 1.0623686 0.24362387 0 1.2993526 6.1676877 189.52855
38000 1.0727155 0.19556814 0 1.2615792 5.7164801 189.52855
39000 0.95660981 0.27991931 0 1.2305503 5.9384139 189.52855
40000 1.0611755 0.22745342 0 1.2819966 5.8644405 189.52855
41000 0.99798506 0.30565396 0 1.2974016 6.0786752 189.52855
42000 1.0261809 0.26455733 0 1.2843246 6.6582389 189.52855
43000 0.96690073 0.33481938 0 1.295677 7.2952636 189.52855
44000 0.91890823 0.37133726 0 1.2845023 7.2841845 189.52855
45000 0.97823835 0.25991358 0 1.2320379 6.9803708 189.52855
46000 0.957586 0.30322255 0 1.2548236 6.6780288 189.52855
47000 1.0532859 0.25967875 0 1.3063816 6.5790682 189.52855
48000 0.98878313 0.32923921 0 1.3118424 7.1378002 189.52855
49000 1.0119155 0.31647641 0 1.3220674 6.6329322 189.52855
50000 1.0016572 0.28615666 0 1.2815535 6.477088 189.52855
Loop time of 21.3013 on 4 procs for 50000 steps with 160 atoms
Pair time (%) = 0.125165 (0.587594)
Neigh time (%) = 0.0708507 (0.332612)
Comm time (%) = 13.716 (64.3903)
Outpt time (%) = 0.371456 (1.74382)
Other time (%) = 7.01785 (32.9457)
Nlocal: 40 ave 43 max 37 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 36.25 ave 39 max 33 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Neighs: 86.75 ave 95 max 80 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 347
Ave neighs/atom = 2.16875
Neighbor list builds = 5073
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d LJ obstacle flow
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region box block 0 40 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 840 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
# LJ potentials
pair_style lj/cut 1.12246
pair_coeff * * 1.0 1.0 1.12246
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
120 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
120 atoms in group upper
group boundary union lower upper
240 atoms in group boundary
group flow subtract all boundary
600 atoms in group flow
set group lower type 2
120 settings made for type
set group upper type 3
120 settings made for type
# initial velocities
compute mobile flow temp
velocity flow create 1.0 482748 temp mobile
fix 1 all nve
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify 2 temp mobile
# Poiselle flow
velocity boundary set 0.0 0.0 0.0
fix 3 lower setforce 0.0 0.0 0.0
fix 4 upper setforce 0.0 NULL 0.0
fix 5 upper aveforce 0.0 -0.5 0.0
fix 6 flow addforce 1.0 0.0 0.0
# 2 obstacles
region void1 sphere 10 4 0 3
delete_atoms region void1
Deleted 36 atoms, new total = 804
region void2 sphere 20 7 0 3
delete_atoms region void2
Deleted 35 atoms, new total = 769
fix 7 flow indent 100 sphere 10 4 0 4
fix 8 flow indent 100 sphere 20 7 0 4
fix 9 all enforce2d
# Run
timestep 0.003
thermo 1000
thermo_modify temp mobile
dump 1 all atom 100 dump.obstacle
#dump 1 all custom 100 dump.custom id type x y z vx vy
run 25000
Memory usage per processor = 1.70365 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0027471 0 0 0.68849216 0.463265 1142.8674
1000 1 -0.33974838 0 0.3468576 1.3038702 1270.08
2000 1 -0.39015699 0 0.296449 1.3186607 1302.3377
3000 1 -0.46396074 0 0.22264524 1.4481728 1319.6122
4000 1 -0.55168245 0 0.13492354 1.4184455 1363.9273
5000 1 -0.4779618 0 0.20864418 1.2502404 1406.5295
6000 1 -0.47676997 0 0.20983601 1.2766303 1431.8586
7000 1 -0.44544558 0 0.2411604 1.1288416 1446.72
8000 1 -0.42622152 0 0.26038446 1.1899082 1445.0314
9000 1 -0.39979278 0 0.2868132 1.0493833 1445.9286
10000 1 -0.39956916 0 0.28703682 0.97028333 1446.191
11000 1 -0.40361686 0 0.28298912 1.057903 1449.2472
12000 1 -0.37544064 0 0.31116534 1.016674 1447.5937
13000 1 -0.36653621 0 0.32006977 1.0630025 1449.401
14000 1 -0.40246924 0 0.28413674 0.99129298 1452.1357
15000 1 -0.37910159 0 0.30750439 1.0060487 1450.2039
16000 1 -0.38445099 0 0.302155 1.0408416 1452.4736
17000 1 -0.38494791 0 0.30165807 1.0526188 1457.2931
18000 1 -0.41499692 0 0.27160906 1.025714 1457.7231
19000 1 -0.38006405 0 0.30654193 1.0261829 1456.6155
20000 1 -0.36822545 0 0.31838053 0.99877348 1458.3744
21000 1 -0.36767353 0 0.31893245 1.0565706 1459.1233
22000 1 -0.38042505 0 0.30618094 0.95242531 1460.1608
23000 1 -0.35760367 0 0.32900231 0.96609857 1462.1329
24000 1 -0.38579461 0 0.30081137 0.88542206 1456.1573
25000 1 -0.37757028 0 0.3090357 1.0053932 1459.734
Loop time of 3.20272 on 1 procs for 25000 steps with 769 atoms
Pair time (%) = 0.862554 (26.9319)
Neigh time (%) = 0.191959 (5.99364)
Comm time (%) = 0.0474339 (1.48105)
Outpt time (%) = 0.293291 (9.15756)
Other time (%) = 1.80748 (56.4358)
Nlocal: 769 ave 769 max 769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 42 ave 42 max 42 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1622 ave 1622 max 1622 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1622
Ave neighs/atom = 2.10923
Neighbor list builds = 1631
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 2d LJ obstacle flow
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region box block 0 40 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
4 by 1 by 1 processor grid
create_atoms 1 box
Created 840 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
# LJ potentials
pair_style lj/cut 1.12246
pair_coeff * * 1.0 1.0 1.12246
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
120 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
120 atoms in group upper
group boundary union lower upper
240 atoms in group boundary
group flow subtract all boundary
600 atoms in group flow
set group lower type 2
120 settings made for type
set group upper type 3
120 settings made for type
# initial velocities
compute mobile flow temp
velocity flow create 1.0 482748 temp mobile
fix 1 all nve
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify 2 temp mobile
# Poiselle flow
velocity boundary set 0.0 0.0 0.0
fix 3 lower setforce 0.0 0.0 0.0
fix 4 upper setforce 0.0 NULL 0.0
fix 5 upper aveforce 0.0 -0.5 0.0
fix 6 flow addforce 1.0 0.0 0.0
# 2 obstacles
region void1 sphere 10 4 0 3
delete_atoms region void1
Deleted 36 atoms, new total = 804
region void2 sphere 20 7 0 3
delete_atoms region void2
Deleted 35 atoms, new total = 769
fix 7 flow indent 100 sphere 10 4 0 4
fix 8 flow indent 100 sphere 20 7 0 4
fix 9 all enforce2d
# Run
timestep 0.003
thermo 1000
thermo_modify temp mobile
dump 1 all atom 100 dump.obstacle
#dump 1 all custom 100 dump.custom id type x y z vx vy
run 25000
Memory usage per processor = 1.6747 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.0004177 0 0 0.68689281 0.46218884 1142.8674
1000 1 -0.31542378 0 0.3711822 1.175277 1269.5736
2000 1 -0.41219854 0 0.27440745 1.1491113 1299.751
3000 1 -0.47091627 0 0.21568971 1.5138977 1319.4646
4000 1 -0.53350497 0 0.15310101 1.4944821 1368.5881
5000 1 -0.46292485 0 0.22368114 1.2007151 1416.2864
6000 1 -0.4840293 0 0.20257668 1.1994107 1436.0523
7000 1 -0.45403921 0 0.23256677 1.1708541 1437.7219
8000 1 -0.41159332 0 0.27501266 1.1550046 1443.6922
9000 1 -0.41547978 0 0.2711262 1.0869774 1444.7435
10000 1 -0.38872511 0 0.29788087 1.0859399 1448.9027
11000 1 -0.39658436 0 0.29002162 1.0406362 1447.3119
12000 1 -0.39586595 0 0.29074003 1.0949165 1449.8724
13000 1 -0.39435825 0 0.29224774 1.0817864 1452.2757
14000 1 -0.36990161 0 0.31670437 1.1476876 1452.7226
15000 1 -0.38474219 0 0.30186379 0.98095711 1451.4975
16000 1 -0.41415615 0 0.27244983 0.95880772 1453.0613
17000 1 -0.39042525 0 0.29618073 1.1420924 1454.0452
18000 1 -0.36705814 0 0.31954784 0.93081775 1467.6296
19000 1 -0.37593163 0 0.31067436 0.93215485 1460.1912
20000 1 -0.4112996 0 0.27530639 1.0969385 1455.308
21000 1 -0.36306488 0 0.3235411 0.98121028 1466.6771
22000 1 -0.35841364 0 0.32819234 1.0494923 1460.8771
23000 1 -0.37487432 0 0.31173166 1.0663397 1458.2961
24000 1 -0.3709832 0 0.31562279 0.98706703 1461.0666
25000 1 -0.35861879 0 0.3279872 0.98212968 1456.9008
Loop time of 7.98535 on 4 procs for 25000 steps with 769 atoms
Pair time (%) = 0.271931 (3.40537)
Neigh time (%) = 0.0604256 (0.756706)
Comm time (%) = 3.47832 (43.5588)
Outpt time (%) = 0.329306 (4.12387)
Other time (%) = 3.84537 (48.1553)
Nlocal: 192.25 ave 240 max 160 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 43.75 ave 49 max 35 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs: 402.25 ave 566 max 284 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 1609
Ave neighs/atom = 2.09233
Neighbor list builds = 1629
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# Solvated 5-mer peptide
units real
atom_style full
pair_style lj/charmm/coul/long 8.0 10.0 10.0
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic
kspace_style pppm 0.0001
read_data data.peptide
3 = max bonds/atom
6 = max angles/atom
14 = max dihedrals/atom
1 = max impropers/atom
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
1 by 1 by 1 processor grid
2004 atoms
2004 velocities
1365 bonds
786 angles
207 dihedrals
12 impropers
4 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
14 = max # of 1-4 neighbors
18 = max # of special neighbors
neighbor 2.0 bin
neigh_modify delay 5
timestep 2.0
thermo_style multi
thermo 50
fix 1 all nvt 275.0 275.0 100.0
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
19 = # of size 2 clusters
6 = # of size 3 clusters
3 = # of size 4 clusters
640 = # of frozen angles
group peptide type <= 12
84 atoms in group peptide
dump 1 peptide atom 10 dump.peptide
compute bnd all property/local btype batom1 batom2
dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
run 300
PPPM initialization ...
G vector = 0.268721
grid = 15 15 15
stencil order = 5
RMS precision = 4.86052e-05
brick FFT buffer size/proc = 10648 3375 5808
SHAKE stats (type/ave/delta) on step 0
4 1.111 1.44264e-05
6 0.996998 7.26967e-06
8 1.08 1.32536e-05
10 1.111 1.22749e-05
12 1.08 1.11767e-05
14 0.96 0
18 0.957206 4.37979e-05
31 104.519 0.00396029
Memory usage per processor = 19.6255 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762
---------------- Step 50 ----- CPU = 1.7345 (sec) ----------------
TotEng = -5249.2113 KinEng = 1131.3050 Temp = 281.2023
PotEng = -6380.5163 E_bond = 12.2067 E_angle = 31.7209
E_dihed = 18.8100 E_impro = 2.3598 E_vdwl = 658.0491
E_coul = 26803.5868 E_long = -33907.2495 Press = -1336.8353
SHAKE stats (type/ave/delta) on step 100
4 1.111 1.6521e-06
6 0.996999 2.31654e-06
8 1.08 1.51568e-06
10 1.111 1.39174e-06
12 1.08 5.85504e-07
14 0.959999 0
18 0.9572 8.29238e-06
31 104.52 0.000702966
---------------- Step 100 ----- CPU = 3.4747 (sec) ----------------
TotEng = -5275.3150 KinEng = 1068.4676 Temp = 265.5832
PotEng = -6343.7827 E_bond = 14.4065 E_angle = 43.2073
E_dihed = 15.2137 E_impro = 2.2954 E_vdwl = 707.1690
E_coul = 26780.1086 E_long = -33906.1832 Press = -704.0727
---------------- Step 150 ----- CPU = 5.2211 (sec) ----------------
TotEng = -5332.6748 KinEng = 1078.3846 Temp = 268.0482
PotEng = -6411.0594 E_bond = 17.2300 E_angle = 32.3882
E_dihed = 15.0210 E_impro = 1.6123 E_vdwl = 736.4936
E_coul = 26693.5175 E_long = -33907.3219 Press = -461.0897
SHAKE stats (type/ave/delta) on step 200
4 1.111 1.19442e-06
6 0.997 7.69718e-07
8 1.08 3.18383e-07
10 1.111 1.47546e-06
12 1.08 1.05056e-06
14 0.960001 0
18 0.957201 4.3433e-06
31 104.52 0.000679358
---------------- Step 200 ----- CPU = 6.9746 (sec) ----------------
TotEng = -5338.7112 KinEng = 1098.7385 Temp = 273.1074
PotEng = -6437.4497 E_bond = 18.0357 E_angle = 33.0096
E_dihed = 16.7143 E_impro = 2.6629 E_vdwl = 691.5096
E_coul = 26702.8332 E_long = -33902.2150 Press = -1518.9566
---------------- Step 250 ----- CPU = 8.7706 (sec) ----------------
TotEng = -5291.1132 KinEng = 1066.9455 Temp = 265.2048
PotEng = -6358.0587 E_bond = 14.4150 E_angle = 39.3027
E_dihed = 19.4558 E_impro = 3.0260 E_vdwl = 768.9177
E_coul = 26703.6582 E_long = -33906.8341 Press = -21.1619
SHAKE stats (type/ave/delta) on step 300
4 1.111 6.90984e-07
6 0.997 6.61302e-07
8 1.08 4.62408e-07
10 1.111 1.90648e-06
12 1.08 4.71031e-07
14 0.96 0
18 0.957201 3.69234e-06
31 104.52 0.000432059
---------------- Step 300 ----- CPU = 10.5303 (sec) ----------------
TotEng = -5255.1924 KinEng = 1134.9270 Temp = 282.1026
PotEng = -6390.1194 E_bond = 14.5268 E_angle = 38.2726
E_dihed = 19.1048 E_impro = 2.1050 E_vdwl = 704.1290
E_coul = 26739.7823 E_long = -33908.0399 Press = -687.6630
Loop time of 10.5303 on 1 procs for 300 steps with 2004 atoms
Pair time (%) = 8.07114 (76.6468)
Bond time (%) = 0.0338049 (0.321025)
Kspce time (%) = 1.23794 (11.756)
Neigh time (%) = 0.980866 (9.3147)
Comm time (%) = 0.0597322 (0.567241)
Outpt time (%) = 0.00940299 (0.0892946)
Other time (%) = 0.137415 (1.30495)
FFT time (% of Kspce) = 0.137229 (11.0852)
FFT Gflps 3d (1d only) = 1.19883 1.84775
Nlocal: 2004 ave 2004 max 2004 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11127 ave 11127 max 11127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 707971 ave 707971 max 707971 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 707971
Ave neighs/atom = 353.279
Ave special neighs/atom = 2.34032
Neighbor list builds = 25
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# Solvated 5-mer peptide
units real
atom_style full
pair_style lj/charmm/coul/long 8.0 10.0 10.0
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic
kspace_style pppm 0.0001
read_data data.peptide
3 = max bonds/atom
6 = max angles/atom
14 = max dihedrals/atom
1 = max impropers/atom
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
1 by 2 by 2 processor grid
2004 atoms
2004 velocities
1365 bonds
786 angles
207 dihedrals
12 impropers
4 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
14 = max # of 1-4 neighbors
18 = max # of special neighbors
neighbor 2.0 bin
neigh_modify delay 5
timestep 2.0
thermo_style multi
thermo 50
fix 1 all nvt 275.0 275.0 100.0
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
19 = # of size 2 clusters
6 = # of size 3 clusters
3 = # of size 4 clusters
640 = # of frozen angles
group peptide type <= 12
84 atoms in group peptide
dump 1 peptide atom 10 dump.peptide
compute bnd all property/local btype batom1 batom2
dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
run 300
PPPM initialization ...
G vector = 0.268721
grid = 15 15 15
stencil order = 5
RMS precision = 4.86052e-05
brick FFT buffer size/proc = 4312 960 3696
SHAKE stats (type/ave/delta) on step 0
4 1.111 1.44264e-05
6 0.996998 7.26967e-06
8 1.08 1.32536e-05
10 1.111 1.22749e-05
12 1.08 1.11767e-05
14 0.96 0
18 0.957206 4.37979e-05
31 104.519 0.00396029
Memory usage per processor = 8.90402 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762
---------------- Step 50 ----- CPU = 0.5773 (sec) ----------------
TotEng = -5249.2113 KinEng = 1131.3050 Temp = 281.2023
PotEng = -6380.5163 E_bond = 12.2067 E_angle = 31.7209
E_dihed = 18.8100 E_impro = 2.3598 E_vdwl = 658.0491
E_coul = 26803.5868 E_long = -33907.2495 Press = -1336.8353
SHAKE stats (type/ave/delta) on step 100
4 1.111 1.6521e-06
6 0.996999 2.31654e-06
8 1.08 1.51568e-06
10 1.111 1.39174e-06
12 1.08 5.85504e-07
14 0.959999 0
18 0.9572 8.29238e-06
31 104.52 0.000702966
---------------- Step 100 ----- CPU = 1.1541 (sec) ----------------
TotEng = -5275.3150 KinEng = 1068.4676 Temp = 265.5832
PotEng = -6343.7827 E_bond = 14.4065 E_angle = 43.2073
E_dihed = 15.2137 E_impro = 2.2954 E_vdwl = 707.1690
E_coul = 26780.1086 E_long = -33906.1832 Press = -704.0727
---------------- Step 150 ----- CPU = 1.7320 (sec) ----------------
TotEng = -5332.6748 KinEng = 1078.3846 Temp = 268.0482
PotEng = -6411.0594 E_bond = 17.2300 E_angle = 32.3882
E_dihed = 15.0210 E_impro = 1.6123 E_vdwl = 736.4936
E_coul = 26693.5174 E_long = -33907.3219 Press = -461.0897
SHAKE stats (type/ave/delta) on step 200
4 1.111 1.19442e-06
6 0.997 7.69718e-07
8 1.08 3.18383e-07
10 1.111 1.47546e-06
12 1.08 1.05056e-06
14 0.960001 0
18 0.957201 4.3433e-06
31 104.52 0.000679358
---------------- Step 200 ----- CPU = 2.3199 (sec) ----------------
TotEng = -5338.7112 KinEng = 1098.7385 Temp = 273.1074
PotEng = -6437.4497 E_bond = 18.0357 E_angle = 33.0096
E_dihed = 16.7143 E_impro = 2.6629 E_vdwl = 691.5096
E_coul = 26702.8332 E_long = -33902.2150 Press = -1518.9567
---------------- Step 250 ----- CPU = 2.9145 (sec) ----------------
TotEng = -5291.1131 KinEng = 1066.9455 Temp = 265.2048
PotEng = -6358.0586 E_bond = 14.4150 E_angle = 39.3027
E_dihed = 19.4558 E_impro = 3.0260 E_vdwl = 768.9177
E_coul = 26703.6583 E_long = -33906.8341 Press = -21.1614
SHAKE stats (type/ave/delta) on step 300
4 1.111 6.90983e-07
6 0.997 6.61301e-07
8 1.08 4.62407e-07
10 1.111 1.90648e-06
12 1.08 4.71031e-07
14 0.96 0
18 0.957201 3.69234e-06
31 104.52 0.000432059
---------------- Step 300 ----- CPU = 3.5120 (sec) ----------------
TotEng = -5255.1926 KinEng = 1134.9271 Temp = 282.1026
PotEng = -6390.1196 E_bond = 14.5268 E_angle = 38.2726
E_dihed = 19.1048 E_impro = 2.1050 E_vdwl = 704.1289
E_coul = 26739.7821 E_long = -33908.0399 Press = -687.6640
Loop time of 3.51268 on 4 procs for 300 steps with 2004 atoms
Pair time (%) = 1.95668 (55.7032)
Bond time (%) = 0.00983447 (0.27997)
Kspce time (%) = 0.72315 (20.5868)
Neigh time (%) = 0.232158 (6.60912)
Comm time (%) = 0.305034 (8.68378)
Outpt time (%) = 0.0197847 (0.563236)
Other time (%) = 0.266046 (7.57388)
FFT time (% of Kspce) = 0.192615 (26.6355)
FFT Gflps 3d (1d only) = 0.854109 5.21854
Nlocal: 501 ave 514 max 485 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 6561.25 ave 6588 max 6522 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 176993 ave 183217 max 167958 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Total # of neighbors = 707971
Ave neighs/atom = 353.279
Ave special neighs/atom = 2.34032
Neighbor list builds = 25
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# small Peridynamic cylinder hit by projectile
units si
boundary s s s
atom_style peri
atom_modify map array
neighbor 0.0010 bin
# small target
lattice sc 0.0005
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box
create_box 1 target
Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005)
1 by 1 by 1 processor grid
create_atoms 1 region target
Created 3487 atoms
pair_style peri/pmb
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
set group all density 2200
3487 settings made for density
set group all volume 1.25e-10
3487 settings made for volume
velocity all set 0.0 0.0 0.0 sum no units box
fix 1 all nve
# spherical indenter to shatter target
fix 2 all indent 1e17 sphere 0.0000 0.00155 0.0000 0.0015 vel 0.0 -100.0 0.0 units box
compute 1 all damage/atom
timestep 1.0e-7
thermo 100
dump 1 all custom 100 dump.peri id type x y z c_1
run 1000
Peridynamic bonds:
total # of bonds = 335966
bonds/atom = 96.3482
Memory usage per processor = 24.1148 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 0 0 0 0 5.41008e-07
100 1.7890585e+24 552721.8 0 681881.47 5.9057929e+14 5.41008e-07
200 1.3549879e+27 3097027.6 0 1.0091931e+08 3.8202532e+14 5.9404973e-07
300 3.3009625e+27 6331254.8 0 2.4464163e+08 -1.552503e+15 8.6166616e-07
400 3.815184e+27 6225081.7 0 2.8165928e+08 -1.49454e+15 1.0705801e-06
500 4.2580877e+27 20212686 0 3.2762196e+08 -6.1343833e+14 1.3323008e-06
600 5.5126512e+27 30861342 0 4.2884284e+08 8.9342863e+14 1.6138199e-06
700 1.1807414e+28 23119941 0 8.7554687e+08 6.2323168e+14 2.0255833e-06
800 1.2424839e+28 2407361.6 0 8.994088e+08 1.4692968e+14 2.6348959e-06
900 1.2358395e+28 4532520.7 0 8.9673706e+08 3.7208874e+13 3.2593627e-06
1000 1.2341057e+28 3219947.1 0 8.9417281e+08 1.9021413e+14 3.8882369e-06
Loop time of 64.3734 on 1 procs for 1000 steps with 3487 atoms
Pair time (%) = 63.2012 (98.1791)
Neigh time (%) = 0.820201 (1.27413)
Comm time (%) = 0.00327802 (0.00509219)
Outpt time (%) = 0.104417 (0.162205)
Other time (%) = 0.244302 (0.379507)
Nlocal: 3487 ave 3487 max 3487 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 567140 ave 567140 max 567140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1209076
Ave neighs/atom = 346.738
Neighbor list builds = 46
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# small Peridynamic cylinder hit by projectile
units si
boundary s s s
atom_style peri
atom_modify map array
neighbor 0.0010 bin
# small target
lattice sc 0.0005
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box
create_box 1 target
Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005)
2 by 1 by 2 processor grid
create_atoms 1 region target
Created 3487 atoms
pair_style peri/pmb
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
set group all density 2200
3487 settings made for density
set group all volume 1.25e-10
3487 settings made for volume
velocity all set 0.0 0.0 0.0 sum no units box
fix 1 all nve
# spherical indenter to shatter target
fix 2 all indent 1e17 sphere 0.0000 0.00155 0.0000 0.0015 vel 0.0 -100.0 0.0 units box
compute 1 all damage/atom
timestep 1.0e-7
thermo 100
dump 1 all custom 100 dump.peri id type x y z c_1
run 1000
Peridynamic bonds:
total # of bonds = 335966
bonds/atom = 96.3482
Memory usage per processor = 18.5019 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 0 0 0 0 5.41008e-07
100 1.7890585e+24 552721.8 0 681881.47 5.9057929e+14 5.41008e-07
200 1.3549879e+27 3097027.6 0 1.0091931e+08 3.8202532e+14 5.9404973e-07
300 3.3009625e+27 6331254.8 0 2.4464163e+08 -1.552503e+15 8.6166616e-07
400 3.815184e+27 6225081.7 0 2.8165928e+08 -1.49454e+15 1.0705801e-06
500 4.2580877e+27 20212686 0 3.2762196e+08 -6.1343833e+14 1.3323008e-06
600 5.5126512e+27 30861342 0 4.2884284e+08 8.9342863e+14 1.6138199e-06
700 1.1807414e+28 23119941 0 8.7554687e+08 6.2323168e+14 2.0255833e-06
800 1.2424839e+28 2407361.5 0 8.994088e+08 1.4692968e+14 2.6348959e-06
900 1.2358395e+28 4532519.9 0 8.9673706e+08 3.7208852e+13 3.2593627e-06
1000 1.2341057e+28 3219971.4 0 8.9417285e+08 1.902153e+14 3.8882369e-06
Loop time of 18.1889 on 4 procs for 1000 steps with 3487 atoms
Pair time (%) = 15.4008 (84.6712)
Neigh time (%) = 0.203607 (1.1194)
Comm time (%) = 2.35745 (12.9609)
Outpt time (%) = 0.105651 (0.580853)
Other time (%) = 0.121435 (0.667631)
Nlocal: 871.75 ave 923 max 823 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 1343.25 ave 1392 max 1292 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 141785 ave 171378 max 115621 min
Histogram: 1 1 0 0 0 0 0 1 0 1
FullNghs: 291166 ave 304745 max 260820 min
Histogram: 1 0 0 0 0 0 0 0 1 2
Total # of neighbors = 1164666
Ave neighs/atom = 334.002
Neighbor list builds = 46
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# Pour granular particles into chute container, then induce flow
atom_style granular
boundary p p fm
newton off
communicate single vel yes
region reg block -10 10 -10 10 -0.5 16 units box
create_box 1 reg
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
1 by 1 by 1 processor grid
neighbor 0.2 bin
neigh_modify delay 0
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
# are used in this example file to produce a quick simulation and movie.
# More appropriate values for realistic simulations would be
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
pair_coeff * *
timestep 0.001
fix 1 all nve/sphere
fix 2 all gravity 1.0 spherical 0.0 -180.0
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
Particle insertion: 402 every 3162 steps, 3000 by step 22135
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol
thermo 1000
thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes
dump id all atom 1000 dump.pour
run 25000
Memory usage per processor = 9.14886 Mbytes
Step Atoms KinEng 1 Volume
0 0 -0 0 6600
1000 402 779.98578 0 6600
2000 402 1424.4252 0 6600
3000 402 1425.0863 12.9927 6600
4000 804 1724.8532 47.325647 6600
5000 804 1598.6681 64.779741 6600
6000 804 1364.8231 61.75911 6600
7000 1206 1519.7287 69.028648 6600
8000 1206 1409.6162 62.604955 6600
9000 1206 1243.5289 52.989305 6600
10000 1608 1403.0711 56.9465 6600
11000 1608 1225.8111 52.938639 6600
12000 1608 1180.1935 40.544973 6600
13000 2010 1328.8958 49.216222 6600
14000 2010 1178.4104 44.431482 6600
15000 2010 998.18775 45.388975 6600
16000 2412 1050.7228 44.704814 6600
17000 2412 1025.5915 40.030825 6600
18000 2412 919.51551 36.650545 6600
19000 2814 1006.5829 41.592546 6600
20000 2814 964.34863 40.248622 6600
21000 2814 755.00069 47.423444 6600
22000 2814 516.03089 37.374261 6600
23000 3000 412.07349 38.529474 6600
24000 3000 352.98971 25.413823 6600
25000 3000 224.4892 26.293648 6600
Loop time of 16.4411 on 1 procs for 25000 steps with 3000 atoms
Pair time (%) = 10.0191 (60.9391)
Neigh time (%) = 1.58554 (9.64374)
Comm time (%) = 0.336891 (2.04908)
Outpt time (%) = 0.072582 (0.441467)
Other time (%) = 4.42704 (26.9266)
Nlocal: 3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 675 ave 675 max 675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 13593 ave 13593 max 13593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13593
Ave neighs/atom = 4.531
Neighbor list builds = 1154
Dangerous builds = 0
unfix ins
fix 2 all gravity 1.0 chute 26.0
run 25000
Memory usage per processor = 9.91094 Mbytes
Step Atoms KinEng 1 Volume
25000 3000 224.4892 26.293648 6600
26000 3000 109.26365 18.701584 6600
27000 3000 105.11897 12.063416 6600
28000 3000 184.91344 10.98296 6600
29000 3000 297.3293 13.247594 6600
30000 3000 470.52936 16.158596 6600
31000 3000 679.00541 23.059875 6600
32000 3000 930.87174 27.785348 6600
33000 3000 1335.2762 36.678555 6600
34000 3000 1757.0303 41.554334 6600
35000 3000 2279.8561 52.203628 6600
36000 3000 2916.5804 59.514974 6600
37000 3000 3520.1004 65.363759 6600
38000 3000 4240.5237 74.969118 6600
39000 3000 5064.0821 78.067916 6600
40000 3000 5827.5787 100.77169 6600
41000 3000 6790.2326 112.89539 6600
42000 3000 7867.015 119.80944 6600
43000 3000 8898.1328 123.18993 6600
44000 3000 9963.0265 140.481 6600
45000 3000 11240.984 167.23621 6600
46000 3000 12461.112 171.90559 6600
47000 3000 13796.683 185.03283 6600
48000 3000 15197.085 209.71877 6600
49000 3000 16699.196 221.86029 6600
50000 3000 18215.728 216.18732 6600
Loop time of 32.2512 on 1 procs for 25000 steps with 3000 atoms
Pair time (%) = 21.9871 (68.1745)
Neigh time (%) = 2.34306 (7.26503)
Comm time (%) = 0.715272 (2.21782)
Outpt time (%) = 0.118213 (0.366539)
Other time (%) = 7.08756 (21.9761)
Nlocal: 3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 751 ave 751 max 751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 14038 ave 14038 max 14038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14038
Ave neighs/atom = 4.67933
Neighbor list builds = 802
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# Pour granular particles into chute container, then induce flow
atom_style granular
boundary p p fm
newton off
communicate single vel yes
region reg block -10 10 -10 10 -0.5 16 units box
create_box 1 reg
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
2 by 2 by 1 processor grid
neighbor 0.2 bin
neigh_modify delay 0
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
# are used in this example file to produce a quick simulation and movie.
# More appropriate values for realistic simulations would be
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
pair_coeff * *
timestep 0.001
fix 1 all nve/sphere
fix 2 all gravity 1.0 spherical 0.0 -180.0
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
Particle insertion: 402 every 3162 steps, 3000 by step 22135
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol
thermo 1000
thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes
dump id all atom 1000 dump.pour
run 25000
Memory usage per processor = 9.02398 Mbytes
Step Atoms KinEng 1 Volume
0 0 -0 0 6600
1000 402 779.98578 0 6600
2000 402 1424.4252 0 6600
3000 402 1425.0863 12.9927 6600
4000 804 1724.8627 47.36161 6600
5000 804 1599.9516 63.808734 6600
6000 804 1359.1774 63.495338 6600
7000 1206 1532.7896 68.602762 6600
8000 1206 1403.019 62.696462 6600
9000 1206 1246.5766 52.235655 6600
10000 1608 1384.2206 51.017669 6600
11000 1608 1247.6415 50.760042 6600
12000 1608 1195.7464 41.478899 6600
13000 2010 1319.9158 53.65564 6600
14000 2010 1195.3567 44.039046 6600
15000 2010 978.10764 39.976633 6600
16000 2412 1050.2028 45.306777 6600
17000 2412 1042.2556 39.814723 6600
18000 2412 894.58742 40.161025 6600
19000 2814 1009.3277 35.382235 6600
20000 2814 959.77476 43.212143 6600
21000 2814 757.47849 39.534175 6600
22000 2814 516.06689 40.398841 6600
23000 3000 425.8695 34.108574 6600
24000 3000 364.2896 21.08092 6600
25000 3000 233.88996 22.425122 6600
Loop time of 11.8692 on 4 procs for 25000 steps with 3000 atoms
Pair time (%) = 2.89043 (24.3523)
Neigh time (%) = 0.429167 (3.6158)
Comm time (%) = 4.96078 (41.7952)
Outpt time (%) = 0.0948666 (0.799264)
Other time (%) = 3.494 (29.4374)
Nlocal: 750 ave 756 max 739 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost: 393.25 ave 396 max 391 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 3579.5 ave 3599 max 3555 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 14318
Ave neighs/atom = 4.77267
Neighbor list builds = 1152
Dangerous builds = 0
unfix ins
fix 2 all gravity 1.0 chute 26.0
run 25000
Memory usage per processor = 9.68015 Mbytes
Step Atoms KinEng 1 Volume
25000 3000 233.88996 22.425122 6600
26000 3000 95.798714 17.862426 6600
27000 3000 89.20664 12.04109 6600
28000 3000 153.95767 10.639392 6600
29000 3000 259.61171 11.359565 6600
30000 3000 405.29433 16.92367 6600
31000 3000 593.74006 20.533913 6600
32000 3000 849.78176 26.221939 6600
33000 3000 1207.1697 29.651312 6600
34000 3000 1640.0393 44.321538 6600
35000 3000 2184.3996 50.654217 6600
36000 3000 2748.733 57.776259 6600
37000 3000 3431.8372 72.462448 6600
38000 3000 4208.2247 81.621985 6600
39000 3000 5037.035 87.875437 6600
40000 3000 5968.7679 102.80889 6600
41000 3000 6988.042 127.50415 6600
42000 3000 8046.5759 128.6489 6600
43000 3000 9218.0921 138.30481 6600
44000 3000 10406.603 149.42698 6600
45000 3000 11720.813 177.18618 6600
46000 3000 13072.246 188.23186 6600
47000 3000 14497.861 194.91929 6600
48000 3000 16005.838 231.43677 6600
49000 3000 17686.896 235.61473 6600
50000 3000 19398.978 258.59144 6600
Loop time of 17.7707 on 4 procs for 25000 steps with 3000 atoms
Pair time (%) = 6.27581 (35.3155)
Neigh time (%) = 0.622012 (3.50021)
Comm time (%) = 6.27691 (35.3217)
Outpt time (%) = 0.142299 (0.800749)
Other time (%) = 4.45368 (25.0619)
Nlocal: 750 ave 757 max 743 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost: 400.5 ave 408 max 393 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 3755 ave 3821 max 3701 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 15020
Ave neighs/atom = 5.00667
Neighbor list builds = 811
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# Pour 2d granular particles into container
dimension 2
atom_style granular
boundary f fm p
newton off
communicate single vel yes
region reg block 0 100 0 50 -0.5 0.5 units box
create_box 1 reg
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
1 by 1 by 1 processor grid
neighbor 0.2 bin
neigh_modify delay 0
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
# are used in this example file to produce a quick simulation and movie.
# More appropriate values for realistic simulations would be
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
pair_coeff * *
timestep 0.001
fix 1 all nve/sphere
fix 2 all gravity 1.0 spherical 0.0 -180.0
fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab
Particle insertion: 224 every 3000 steps, 1000 by step 12001
fix 3 all enforce2d
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol
thermo 1000
thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes
dump id all atom 250 dump.pour
run 25000
Memory usage per processor = 9.26717 Mbytes
Step Atoms KinEng 1 Volume
0 0 -0 0 5000
1000 224 185.87695 0 5000
2000 224 348.08417 0 5000
3000 224 565.2162 0 5000
4000 448 1042.9716 0 5000
5000 448 1542.0614 0 5000
6000 448 1766.5136 41.192729 5000
7000 672 1846.4596 67.352592 5000
8000 672 1814.3429 92.898167 5000
9000 672 1662.3648 111.88801 5000
10000 896 1655.1664 91.582952 5000
11000 896 1550.2423 70.438544 5000
12000 896 1488.1978 65.021653 5000
13000 1000 1482.2858 69.55715 5000
14000 1000 1355.7496 55.162745 5000
15000 1000 1137.9735 56.730082 5000
16000 1000 778.31206 50.833407 5000
17000 1000 460.23433 41.153574 5000
18000 1000 332.84841 29.77631 5000
19000 1000 145.02651 27.327555 5000
20000 1000 41.913445 19.800906 5000
21000 1000 20.443051 12.249147 5000
22000 1000 15.845191 9.3147926 5000
23000 1000 13.747307 6.6221816 5000
24000 1000 12.729284 4.9740484 5000
25000 1000 9.7364787 3.6669868 5000
Loop time of 5.29955 on 1 procs for 25000 steps with 1000 atoms
Pair time (%) = 2.42585 (45.7747)
Neigh time (%) = 0.443626 (8.37101)
Comm time (%) = 0.0203276 (0.383571)
Outpt time (%) = 0.124462 (2.34854)
Other time (%) = 2.28528 (43.1222)
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2371 ave 2371 max 2371 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2371
Ave neighs/atom = 2.371
Neighbor list builds = 2038
Dangerous builds = 0

93
examples/pour/log.pour.2d.15Jan10.linux.4
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LAMMPS (15 Jan 2010)
# Pour 2d granular particles into container
dimension 2
atom_style granular
boundary f fm p
newton off
communicate single vel yes
region reg block 0 100 0 50 -0.5 0.5 units box
create_box 1 reg
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
2 by 2 by 1 processor grid
neighbor 0.2 bin
neigh_modify delay 0
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
# are used in this example file to produce a quick simulation and movie.
# More appropriate values for realistic simulations would be
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
pair_coeff * *
timestep 0.001
fix 1 all nve/sphere
fix 2 all gravity 1.0 spherical 0.0 -180.0
fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab
Particle insertion: 224 every 3000 steps, 1000 by step 12001
fix 3 all enforce2d
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol
thermo 1000
thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes
dump id all atom 250 dump.pour
run 25000
Memory usage per processor = 9.24033 Mbytes
Step Atoms KinEng 1 Volume
0 0 -0 0 5000
1000 224 185.87695 0 5000
2000 224 348.08417 0 5000
3000 224 565.2162 0 5000
4000 448 1042.9716 0 5000
5000 448 1542.0614 0 5000
6000 448 1766.5136 41.192729 5000
7000 672 1846.4596 67.352592 5000
8000 672 1814.3429 92.898167 5000
9000 672 1662.3648 111.88801 5000
10000 896 1655.1664 91.582951 5000
11000 896 1550.2472 70.43916 5000
12000 896 1486.6001 65.153062 5000
13000 1000 1476.4232 71.426666 5000
14000 1000 1349.7768 53.749226 5000
15000 1000 1107.954 60.40274 5000
16000 1000 774.48863 54.712077 5000
17000 1000 441.06089 41.934396 5000
18000 1000 325.90138 28.773792 5000
19000 1000 150.83424 30.229981 5000
20000 1000 34.992857 16.39147 5000
21000 1000 22.700146 10.795777 5000
22000 1000 17.092041 8.5901648 5000
23000 1000 12.187351 6.5022377 5000
24000 1000 9.5515285 4.4264435 5000
25000 1000 8.5321058 4.1425938 5000
Loop time of 8.8686 on 4 procs for 25000 steps with 1000 atoms
Pair time (%) = 0.718676 (8.1036)
Neigh time (%) = 0.13757 (1.55121)
Comm time (%) = 3.86459 (43.5761)
Outpt time (%) = 0.146688 (1.65402)
Other time (%) = 4.00107 (45.115)
Nlocal: 250 ave 503 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 5.25 ave 11 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 598.5 ave 1221 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 2394
Ave neighs/atom = 2.394
Neighbor list builds = 2033
Dangerous builds = 0

709
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LAMMPS (15 Jan 2010)
Processor partition = 0
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nvt $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 1000
Memory usage per processor = 1.67119 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 8.43185 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 8.23878 (97.7102)
Neigh time (%) = 0.10796 (1.28039)
Comm time (%) = 0.0278754 (0.330597)
Outpt time (%) = 0.00146723 (0.017401)
Other time (%) = 0.0557702 (0.661422)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 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: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
Dangerous builds = 0
# only output atoms near vacancy
compute coord all coord/atom $r
compute coord all coord/atom 2.835
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
thermo_style custom step temp pe c_pe press v_press
compute 1 all event/displace 0.5
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
Memory usage per processor = 3.38781 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.154726 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1474.1302 -2112.8041 -2112.8041 12721.613 -12721.613
1020 1684.5954 -2105.0178 -2105.0178 15508.409 -15508.409
1030 1745.3196 -2101.333 -2101.333 15541.557 -15541.557
1040 1727.5967 -2096.5134 -2096.5134 15067.758 -15067.758
1050 1848.7327 -2099.7182 -2099.7182 14916.168 -14916.168
1060 1748.2156 -2096.3004 -2096.3004 14534.883 -14534.883
1070 1820.6944 -2097.661 -2097.661 14171.614 -14171.614
1080 1792.3544 -2097.1618 -2097.1618 14309.055 -14309.055
1090 1787.6848 -2096.3554 -2096.3554 14061.798 -14061.798
1100 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
Loop time of 0.842189 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1000 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
1010 1727.2017 -2091.501 -2091.501 13179.972 -13179.972
1020 1709.526 -2090.2787 -2090.2787 13108.953 -13108.953
1030 1622.8493 -2084.4552 -2084.4552 13633.716 -13633.716
1040 1735.3939 -2091.76 -2091.76 12595.497 -12595.497
1050 1755.4433 -2092.9918 -2092.9918 12572.026 -12572.026
1060 1664.8399 -2086.9394 -2086.9394 14002.202 -14002.202
1070 1709.3083 -2089.7674 -2089.7674 14335.883 -14335.883
1080 1795.8021 -2095.3953 -2095.3953 13878.071 -13878.071
1090 1710.2662 -2089.697 -2089.697 13899.894 -13899.894
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
Loop time of 0.905255 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
1110 1696.7285 -2212.4064 -2212.4064 8203.6189 -8203.6189
1117 1696.7285 -2213.2842 -2213.2842 8266.0136 -8266.0136
Loop time of 0.161755 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
1110 1751.8584 -2092.2806 -2092.2806 12942.182 -12942.182
1120 1710.3636 -2089.4664 -2089.4664 13200.052 -13200.052
1130 1682.532 -2087.5441 -2087.5441 13072.058 -13072.058
1140 1679.1805 -2087.2107 -2087.2107 13081.131 -13081.131
1150 1700.5137 -2088.4987 -2088.4987 12908.743 -12908.743
1160 1699.2634 -2088.299 -2088.299 12621.205 -12621.205
1170 1735.7249 -2090.5993 -2090.5993 13094.03 -13094.03
1180 1739.5165 -2090.7661 -2090.7661 13693.388 -13693.388
1190 1711.224 -2088.8155 -2088.8155 13882.49 -13882.49
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
Loop time of 0.888093 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
1210 1778.0053 -2212.3239 -2212.3239 8807.1694 -8807.1694
1218 1778.0053 -2213.2735 -2213.2735 8813.78 -8813.78
Loop time of 0.173672 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
1210 1747.3716 -2091.0686 -2091.0686 13252.9 -13252.9
1220 1678.4764 -2086.4546 -2086.4546 13286.828 -13286.828
1230 1716.8458 -2088.8802 -2088.8802 13087.613 -13087.613
1240 1768.9188 -2092.2312 -2092.2312 12477.745 -12477.745
1250 1632.107 -2083.1154 -2083.1154 12878.43 -12878.43
1260 1666.5286 -2085.2478 -2085.2478 14075.417 -14075.417
1270 1817.5275 -2095.0767 -2095.0767 13630.385 -13630.385
1280 1771.4829 -2091.9782 -2091.9782 14430.768 -14430.768
1290 1723.9273 -2088.801 -2088.801 14643.101 -14643.101
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
Loop time of 0.883058 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
1310 1738.2655 -2212.8963 -2212.8963 8522.9036 -8522.9036
1316 1738.2655 -2213.2792 -2213.2792 8548.5732 -8548.5732
Loop time of 0.19674 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
1310 1871.2276 -2094.3299 -2094.3299 14716.591 -14716.591
1320 1725.3637 -2089.3987 -2089.3987 14520.005 -14520.005
1330 1836.7577 -2091.8194 -2091.8194 15385.429 -15385.429
1340 1774.7657 -2090.1531 -2090.1531 14616.591 -14616.591
1350 1859.0149 -2094.0493 -2094.0493 13894.171 -13894.171
1360 1735.4218 -2089.8016 -2089.8016 12694.796 -12694.796
1370 1780.7213 -2088.5216 -2088.5216 13546.203 -13546.203
1380 1819.7701 -2089.824 -2089.824 13939.213 -13939.213
1390 1827.6756 -2091.6671 -2091.6671 13611.095 -13611.095
1400 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
Loop time of 0.912747 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1300 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
1310 1768.3656 -2089.5396 -2089.5396 13289.421 -13289.421
1320 1818.4452 -2092.8134 -2092.8134 12582.491 -12582.491
1330 1724.3386 -2086.5891 -2086.5891 12135.324 -12135.324
1340 1656.3005 -2082.0255 -2082.0255 11821.74 -11821.74
1350 1723.0075 -2086.3004 -2086.3004 11371.268 -11371.268
1360 1677.9405 -2083.1823 -2083.1823 11640.532 -11640.532
1370 1723.9198 -2086.0646 -2086.0646 12282.054 -12282.054
1380 1822.3752 -2092.4426 -2092.4426 12525.854 -12525.854
1390 1748.0827 -2087.4812 -2087.4812 13250.131 -13250.131
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
Loop time of 0.99915 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
1410 1739.7653 -2212.6249 -2212.6249 8517.0184 -8517.0184
1417 1739.7653 -2213.3036 -2213.3036 8561.7313 -8561.7313
Loop time of 0.17853 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
1410 1795.1977 -2090.461 -2090.461 13418.015 -13418.015
1420 1690.5598 -2083.5003 -2083.5003 13729.206 -13729.206
1430 1649.4034 -2080.6633 -2080.6633 13289.41 -13289.41
1440 1820.0205 -2091.7657 -2091.7657 12658.205 -12658.205
1450 1833.6206 -2092.5916 -2092.5916 12824.072 -12824.072
1460 1715.3328 -2084.7591 -2084.7591 13507.961 -13507.961
1470 1769.8828 -2088.2972 -2088.2972 13805.183 -13805.183
1480 1810.9903 -2090.9491 -2090.9491 13536.767 -13536.767
1490 1736.1495 -2085.9774 -2085.9774 12695.659 -12695.659
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
Loop time of 0.895484 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
1510 1715.4419 -2212.5357 -2212.5357 8344.2836 -8344.2836
1518 1715.4419 -2213.3101 -2213.3101 8394.9665 -8394.9665
Loop time of 0.19067 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1500 1715.4419 -2093.2259 -2093.2259 11725.795 -11725.795
1510 1691.4098 -2091.5347 -2091.5347 11921.435 -11921.435
1520 1613.7327 -2086.2507 -2086.2507 11665.994 -11665.994
1530 1628.3256 -2086.9832 -2086.9832 11098.578 -11098.578
1540 1670.9642 -2089.5333 -2089.5333 11052.619 -11052.619
1550 1661.0664 -2088.6215 -2088.6215 12187.473 -12187.473
1560 1698.6938 -2090.8506 -2090.8506 13085.355 -13085.355
1570 1780.4164 -2096.0218 -2096.0218 13228.516 -13228.516
1580 1794.2163 -2096.786 -2096.786 13256.174 -13256.174
1590 1760.5244 -2094.4825 -2094.4825 13610.48 -13610.48
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
Loop time of 0.93098 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
1610 1698.3462 -2212.8887 -2212.8887 8236.3872 -8236.3872
1616 1698.3462 -2213.2873 -2213.2873 8276.0418 -8276.0418
Loop time of 0.173231 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
1610 1780.0109 -2080.9296 -2080.9296 13076.251 -13076.251
1620 1800.7996 -2080.8968 -2080.8968 14639.606 -14639.606
1630 1866.3011 -2085.2409 -2085.2409 14589.001 -14589.001
1640 1797.0943 -2085.0461 -2085.0461 14460.028 -14460.028
1650 1766.8238 -2082.8401 -2082.8401 13918.281 -13918.281
1660 1796.4011 -2082.5748 -2082.5748 13682.014 -13682.014
1670 1848.7138 -2085.791 -2085.791 14009.602 -14009.602
1680 1725.0357 -2080.8346 -2080.8346 13768.898 -13768.898
1690 1794.9427 -2080.4549 -2080.4549 13579.682 -13579.682
1700 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
Loop time of 0.852273 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1600 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
1610 1875.5424 -2085.5003 -2085.5003 13942.86 -13942.86
1620 1764.563 -2078.2785 -2078.2785 13926.034 -13926.034
1630 1812.4902 -2081.4889 -2081.4889 13382.889 -13382.889
1640 1877.6691 -2085.8391 -2085.8391 12814.283 -12814.283
1650 1787.178 -2079.9583 -2079.9583 12561.123 -12561.123
1660 1754.1737 -2077.8207 -2077.8207 11232.626 -11232.626
1670 1834.8766 -2083.1568 -2083.1568 10341.039 -10341.039
1680 1717.2748 -2075.3956 -2075.3956 11134.191 -11134.191
1690 1723.4676 -2075.7397 -2075.7397 12011.752 -12011.752
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
Loop time of 0.912768 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
1710 1850.0865 -2212.4101 -2212.4101 9248.5453 -9248.5453
1718 1850.0865 -2213.2785 -2213.2785 9316.2958 -9316.2958
Loop time of 0.209852 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
1710 1827.6158 -2082.4699 -2082.4699 11518.409 -11518.409
1720 1775.2219 -2079.0016 -2079.0016 12609.217 -12609.217
1730 1924.2027 -2088.846 -2088.846 12987.978 -12987.978
1740 1879.3244 -2086.0067 -2086.0067 13637.154 -13637.154
1750 1747.4426 -2077.4416 -2077.4416 13935.009 -13935.009
1760 1875.7774 -2086.0094 -2086.0094 12741.607 -12741.607
1770 1823.9426 -2082.6995 -2082.6995 12312.957 -12312.957
1780 1751.4218 -2078.025 -2078.025 11713.295 -11713.295
1790 1789.5873 -2080.5702 -2080.5702 12213.229 -12213.229
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
Loop time of 0.933638 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
1810 1827.9099 -2212.7624 -2212.7624 9118.5814 -9118.5814
1817 1827.9099 -2213.2724 -2213.2724 9160.8386 -9160.8386
Loop time of 0.210539 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
1810 1743.6771 -2077.5735 -2077.5735 11928.439 -11928.439
1820 1826.722 -2083.0343 -2083.0343 12785.337 -12785.337
1830 1859.588 -2085.2132 -2085.2132 13504.476 -13504.476
1840 1796.5769 -2081.1076 -2081.1076 13273.1 -13273.1
1850 1835.4481 -2083.7363 -2083.7363 12788.638 -12788.638
1860 1833.04 -2083.6557 -2083.6557 12946.276 -12946.276
1870 1781.6179 -2080.3536 -2080.3536 12762.305 -12762.305
1880 1774.7288 -2079.9517 -2079.9517 13102.495 -13102.495
1890 1849.9769 -2084.9439 -2084.9439 13561.952 -13561.952
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
Loop time of 0.954701 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
1910 1844.9642 -2212.7113 -2212.7113 9242.8274 -9242.8274
1918 1844.9642 -2213.2983 -2213.2983 9290.5862 -9290.5862
Loop time of 0.21426 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
1910 1794.5594 -2081.4552 -2081.4552 14231.918 -14231.918
1920 1827.2183 -2083.7013 -2083.7013 13251.493 -13251.493
1930 1822.3208 -2083.4752 -2083.4752 12880.881 -12880.881
1940 1768.9251 -2080.0524 -2080.0524 12994.24 -12994.24
1950 1768.9328 -2080.1023 -2080.1023 12857.315 -12857.315
1960 1813.0928 -2083.0291 -2083.0291 12490.794 -12490.794
1970 1794.1893 -2081.8044 -2081.8044 13158.888 -13158.888
1980 1738.6963 -2078.1365 -2078.1365 13727.302 -13727.302
1990 1824.1331 -2083.7259 -2083.7259 13351.028 -13351.028
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
Loop time of 0.898733 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
2010 1875.6223 -2212.6102 -2212.6102 9440.4667 -9440.4667
2017 1875.6223 -2213.2678 -2213.2678 9489.5509 -9489.5509
Loop time of 0.187666 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2000 1875.6223 -2082.3657 -2082.3657 14371.936 -14371.936
2010 1863.3848 -2081.6305 -2081.6305 14137.879 -14137.879
2020 1823.8348 -2079.1568 -2079.1568 14581.206 -14581.206
2030 1891.2177 -2083.7802 -2083.7802 13632.244 -13632.244
2040 1888.5892 -2083.8873 -2083.8873 12947.772 -12947.772
2050 1745.1008 -2074.739 -2074.739 12704.904 -12704.904
2060 1808.2804 -2079.168 -2079.168 11892.452 -11892.452
2070 1885.7471 -2084.5453 -2084.5453 11809.143 -11809.143
2080 1779.6156 -2077.8631 -2077.8631 11640.232 -11640.232
2090 1750.945 -2076.2547 -2076.2547 12031.071 -12031.071
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
Loop time of 0.912407 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
2110 1794.9223 -2212.0814 -2212.0814 8851.1917 -8851.1917
2119 1794.9223 -2213.2608 -2213.2608 8945.4343 -8945.4343
Loop time of 0.210388 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
2110 1770.9307 -2081.7643 -2081.7643 11935.093 -11935.093
2120 1805.9402 -2082.3105 -2082.3105 12146.421 -12146.421
2130 1814.941 -2083.4486 -2083.4486 12170.33 -12170.33
2140 1774.932 -2081.9524 -2081.9524 12324.175 -12324.175
2150 1750.4493 -2078.8005 -2078.8005 12383.084 -12383.084
2160 1862.5585 -2083.0393 -2083.0393 12963.456 -12963.456
2170 1877.7522 -2088.3529 -2088.3529 12562.94 -12562.94
2180 1792.7301 -2088.1007 -2088.1007 12233.811 -12233.811
2190 1796.2436 -2088.1058 -2088.1058 11996.667 -11996.667
2200 1702.869 -2081.935 -2081.935 12612.421 -12612.421
Loop time of 0.873291 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2100 1702.869 -2081.935 -2081.935 12612.421 -12612.421
2110 1768.0645 -2086.389 -2086.389 12423.817 -12423.817
2120 1822.4556 -2090.1048 -2090.1048 12856.669 -12856.669
2130 1721.3639 -2083.5555 -2083.5555 13117.293 -13117.293
2140 1758.9779 -2086.1041 -2086.1041 12233.721 -12233.721
2150 1764.1126 -2086.4415 -2086.4415 12611.148 -12611.148
2160 1761.8851 -2086.2416 -2086.2416 13353.893 -13353.893
2170 1853.0538 -2092.1687 -2092.1687 13373.876 -13373.876
2180 1825.3151 -2090.2911 -2090.2911 12972.295 -12972.295
2190 1685.3026 -2081.0074 -2081.0074 12882.814 -12882.814
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
Loop time of 0.914818 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
2210 1752.8571 -2212.7341 -2212.7341 8605.4047 -8605.4047
2217 1752.8571 -2213.302 -2213.302 8652.488 -8652.488
Loop time of 0.190623 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
2210 1779.2478 -2086.7885 -2086.7885 12113.609 -12113.609
2220 1710.7964 -2081.9184 -2081.9184 13111.96 -13111.96
2230 1742.5481 -2083.5054 -2083.5054 13337.588 -13337.588
2240 1850.4834 -2089.933 -2089.933 13255.347 -13255.347
2250 1822.5058 -2087.2973 -2087.2973 14030.605 -14030.605
2260 1795.382 -2084.6518 -2084.6518 13937.739 -13937.739
2270 1850.1956 -2087.2779 -2087.2779 13852.307 -13852.307
2280 1861.798 -2086.9674 -2086.9674 12871.039 -12871.039
2290 1754.4149 -2078.7712 -2078.7712 12563.477 -12563.477
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
Loop time of 0.82612 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
2310 1816.0391 -2212.389 -2212.389 9012.0817 -9012.0817
2318 1816.0391 -2213.2966 -2213.2966 9084.2731 -9084.2731
Loop time of 0.221244 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
2310 1807.5977 -2079.789 -2079.789 12627.061 -12627.061
2320 1754.9659 -2075.0334 -2075.0334 13297.92 -13297.92
2330 1857.059 -2080.4664 -2080.4664 13304.091 -13304.091
2340 1864.2842 -2079.7056 -2079.7056 13299.336 -13299.336
2350 1823.2192 -2075.9527 -2075.9527 12839.82 -12839.82
2360 1851.3392 -2076.9129 -2076.9129 12767.396 -12767.396
2370 1908.4868 -2079.934 -2079.934 12786.426 -12786.426
2380 1863.8039 -2076.4309 -2076.4309 13352.386 -13352.386
2390 1871.309 -2076.5356 -2076.5356 12956.198 -12956.198
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
Loop time of 0.877702 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
2410 1912.3544 -2212.592 -2212.592 9710.6134 -9710.6134
2417 1912.3544 -2213.2563 -2213.2563 9743.6799 -9743.6799
Loop time of 0.203993 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
2410 1881.5161 -2076.8517 -2076.8517 14118.498 -14118.498
2420 1891.0742 -2077.5063 -2077.5063 13887.111 -13887.111
2430 1941.233 -2080.9784 -2080.9784 13245.499 -13245.499
2440 1846.298 -2075.024 -2075.024 12829.52 -12829.52
2450 1775.1755 -2070.6692 -2070.6692 13170.099 -13170.099
2460 1830.4106 -2074.6259 -2074.6259 11560.178 -11560.178
2470 1866.5693 -2077.3433 -2077.3433 11346.064 -11346.064
2480 1868.0018 -2077.8519 -2077.8519 12589.972 -12589.972
2490 1835.6508 -2076.1969 -2076.1969 14826.183 -14826.183
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
Loop time of 0.957713 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
2510 1864.706 -2212.3043 -2212.3043 9331.2292 -9331.2292
2519 1864.706 -2213.2656 -2213.2656 9417.8882 -9417.8882
Loop time of 0.197459 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
2510 1918.2373 -2082.7789 -2082.7789 14794.84 -14794.84
2520 1922.2338 -2083.7886 -2083.7886 14695.229 -14695.229
2530 1956.7295 -2087.0073 -2087.0073 14461.827 -14461.827
2540 1809.0457 -2078.2983 -2078.2983 13536.66 -13536.66
2550 1790.8005 -2078.0672 -2078.0672 11566.409 -11566.409
2560 1792.4323 -2079.0626 -2079.0626 10519.004 -10519.004
2570 1779.6871 -2079.0305 -2079.0305 9918.1289 -9918.1289
2580 1727.9374 -2076.3015 -2076.3015 10241.806 -10241.806
2590 1745.4427 -2077.9951 -2077.9951 10742.094 -10742.094
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
Loop time of 0.918187 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
2610 1789.6246 -2212.3387 -2212.3387 8891.2482 -8891.2482
2620 1789.6246 -2213.2916 -2213.2916 8902.2218 -8902.2218
Loop time of 0.238564 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
2610 1818.4769 -2083.641 -2083.641 12992.001 -12992.001
2620 1809.3724 -2083.4183 -2083.4183 13415.388 -13415.388
2630 1810.2802 -2083.8469 -2083.8469 13084.442 -13084.442
2640 1814.6263 -2084.481 -2084.481 12267.09 -12267.09
2650 1840.4458 -2086.5441 -2086.5441 12805.896 -12805.896
2660 1843.1028 -2087.1113 -2087.1113 13413.162 -13413.162
2670 1790.6571 -2084.0566 -2084.0566 13296.916 -13296.916
2680 1824.9339 -2086.7126 -2086.7126 13122.618 -13122.618
2690 1831.438 -2087.5581 -2087.5581 12403.512 -12403.512
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
Loop time of 0.889435 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
2710 1720.2717 -2212.4764 -2212.4764 8345.5642 -8345.5642
2716 1720.2717 -2213.2722 -2213.2722 8426.366 -8426.366
Loop time of 0.168875 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
2710 1727.8209 -2081.4289 -2081.4289 11603.864 -11603.864
2720 1771.5263 -2084.5206 -2084.5206 11771.4 -11771.4
2730 1772.1747 -2084.7381 -2084.7381 11738.864 -11738.864
2740 1696.0587 -2079.8265 -2079.8265 12083.924 -12083.924
2750 1738.3871 -2082.6261 -2082.6261 11892.052 -11892.052
2760 1810.9101 -2087.332 -2087.332 11878.862 -11878.862
2770 1837.6246 -2089.0181 -2089.0181 12432.927 -12432.927
2780 1850.6756 -2089.8584 -2089.8584 12948.812 -12948.812
2790 1803.0945 -2086.7559 -2086.7559 12775.73 -12775.73
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
Loop time of 0.924933 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
2810 1747.6056 -2212.4038 -2212.4038 8589.3408 -8589.3408
2817 1747.6056 -2213.2905 -2213.2905 8614.6513 -8614.6513
Loop time of 0.187319 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
2810 1710.13 -2080.6404 -2080.6404 11837.207 -11837.207
2820 1768.562 -2084.3704 -2084.3704 11636.631 -11636.631
2830 1772.5841 -2084.4351 -2084.4351 11873.156 -11873.156
2840 1740.411 -2082.0538 -2082.0538 12944.804 -12944.804
2850 1804.8518 -2085.9579 -2085.9579 12431.124 -12431.124
2860 1812.0529 -2086.0263 -2086.0263 12119.631 -12119.631
2870 1800.0096 -2084.7961 -2084.7961 12271.392 -12271.392
2880 1815.2816 -2085.3162 -2085.3162 12031.647 -12031.647
2890 1783.9216 -2082.7148 -2082.7148 11901.648 -11901.648
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
Loop time of 0.962272 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
2910 1775.7404 -2212.2609 -2212.2609 8781.2915 -8781.2915
2920 1775.7404 -2213.288 -2213.288 8807.158 -8807.158
2921 1775.7404 -2213.3042 -2213.3042 8810.716 -8810.716
Loop time of 0.222462 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
2900 1775.7404 -2077.8568 -2077.8568 12099.406 -12099.406
2910 1845.257 -2081.7203 -2081.7203 12700.691 -12700.691
2920 1825.2503 -2079.6047 -2079.6047 12639.37 -12639.37
2930 1890.4987 -2083.0816 -2083.0816 12320.472 -12320.472
2940 1892.9541 -2082.4087 -2082.4087 13256.39 -13256.39
2950 1889.1582 -2081.3899 -2081.3899 12425.626 -12425.626
2960 1833.1926 -2076.9767 -2076.9767 11272.134 -11272.134
2970 1781.7569 -2072.8747 -2072.8747 10624.06 -10624.06
2980 1763.7121 -2070.8935 -2070.8935 11039.008 -11039.008
2990 1882.5403 -2077.8414 -2077.8414 10988.686 -10988.686
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
Loop time of 0.936777 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.11275 Mbytes
Step Temp PotEng pe Press press
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
3019 1858.1184 -2213.2876 -2213.2876 9373.3498 -9373.3498
Loop time of 0.204475 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.42611 Mbytes
Step Temp PotEng pe Press press
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
Loop time of 27.051 on 1 procs for 19 steps with 511 atoms
PRD stats:
Dephase time (%) = 3.4805 (12.8664)
Dynamics time (%) = 18.3222 (67.7321)
Quench time (%) = 3.94232 (14.5736)
Other time (%) = 0.531627 (1.96527)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 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: 13248 ave 13248 max 13248 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13248
Ave neighs/atom = 25.9256
Neighbor list builds = 95
Dangerous builds = 0

708
examples/prd/log.prd.1.15Jan10.linux.4
View File

@ -1,708 +0,0 @@
LAMMPS (15 Jan 2010)
Processor partition = 1
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nvt $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 1000
Memory usage per processor = 1.67119 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 8.4091 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 8.24568 (98.0567)
Neigh time (%) = 0.0704989 (0.838365)
Comm time (%) = 0.0273075 (0.324738)
Outpt time (%) = 0.00134039 (0.0159397)
Other time (%) = 0.0642691 (0.76428)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 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: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
Dangerous builds = 0
# only output atoms near vacancy
compute coord all coord/atom $r
compute coord all coord/atom 2.835
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
thermo_style custom step temp pe c_pe press v_press
compute 1 all event/displace 0.5
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
Memory usage per processor = 3.38781 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.129102 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1462.156 -2112.018 -2112.018 12059.159 -12059.159
1020 1740.0517 -2107.9091 -2107.9091 14559.725 -14559.725
1030 1715.1602 -2102.2518 -2102.2518 14347.184 -14347.184
1040 1765.9735 -2099.9711 -2099.9711 14914.942 -14914.942
1050 1757.1389 -2097.1242 -2097.1242 15020.254 -15020.254
1060 1755.6841 -2094.1832 -2094.1832 14332.689 -14332.689
1070 1823.8612 -2095.7465 -2095.7465 16132.332 -16132.332
1080 1805.3462 -2096.1059 -2096.1059 15711.76 -15711.76
1090 1810.02 -2096.7672 -2096.7672 14823.363 -14823.363
1100 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043
Loop time of 0.853814 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1000 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043
1010 1710.8709 -2090.8658 -2090.8658 14235.104 -14235.104
1020 1753.7138 -2093.6409 -2093.6409 12602.819 -12602.819
1030 1707.2548 -2090.5163 -2090.5163 12081.406 -12081.406
1040 1628.6984 -2085.2471 -2085.2471 11680.813 -11680.813
1050 1627.3751 -2085.0194 -2085.0194 10732.414 -10732.414
1060 1695.3446 -2089.3593 -2089.3593 11067.738 -11067.738
1070 1669.4055 -2087.5128 -2087.5128 12082.9 -12082.9
1080 1687.0077 -2088.5544 -2088.5544 12044.068 -12044.068
1090 1705.5334 -2089.6547 -2089.6547 12002.045 -12002.045
1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416
Loop time of 0.867405 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416
1110 1717.9863 -2212.195 -2212.195 8304.9451 -8304.9451
1117 1717.9863 -2213.2622 -2213.2622 8409.3719 -8409.3719
Loop time of 0.152583 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1100 1717.9863 -2088.7287 -2088.7287 13512.098 -13512.098
1110 1764.8885 -2091.7441 -2091.7441 13067.322 -13067.322
1120 1716.4406 -2088.4858 -2088.4858 13844.698 -13844.698
1130 1680.9848 -2086.0621 -2086.0621 14114.704 -14114.704
1140 1735.7936 -2089.5796 -2089.5796 13146.532 -13146.532
1150 1690.6413 -2086.5054 -2086.5054 11807.369 -11807.369
1160 1688.3365 -2086.2446 -2086.2446 11872.678 -11872.678
1170 1774.7475 -2091.8426 -2091.8426 12738.266 -12738.266
1180 1749.8048 -2090.1387 -2090.1387 13339.506 -13339.506
1190 1669.8108 -2084.7806 -2084.7806 14259.456 -14259.456
1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408
Loop time of 0.957149 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408
1210 1801.5959 -2212.7662 -2212.7662 8945.4082 -8945.4082
1217 1801.5959 -2213.3072 -2213.3072 8992.0023 -8992.0023
Loop time of 0.145057 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1200 1801.5959 -2093.1442 -2093.1442 13989.369 -13989.369
1210 1949.5918 -2102.9271 -2102.9271 13441.763 -13441.763
1220 1616.8539 -2081.0121 -2081.0121 14495.885 -14495.885
1230 1722.3 -2087.8971 -2087.8971 13393.32 -13393.32
1240 1855.5707 -2096.6317 -2096.6317 11297.733 -11297.733
1250 1503.6073 -2073.3518 -2073.3518 11591.136 -11591.136
1260 1539.0998 -2075.5048 -2075.5048 11229.569 -11229.569
1270 1853.2995 -2096.0197 -2096.0197 10824.946 -10824.946
1280 1660.7503 -2083.2021 -2083.2021 12793.637 -12793.637
1290 1649.6309 -2082.3267 -2082.3267 15227.205 -15227.205
1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
Loop time of 0.957657 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
1310 2054.767 -2212.7212 -2212.7212 10716.382 -10716.382
1317 2054.767 -2213.2802 -2213.2802 10730.161 -10730.161
Loop time of 0.151019 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
1310 1814.6999 -2090.7412 -2090.7412 14067.302 -14067.302
1320 1834.0997 -2093.017 -2093.017 14816.67 -14816.67
1330 1777.4419 -2091.5435 -2091.5435 15045.939 -15045.939
1340 1743.5598 -2087.8103 -2087.8103 14456.201 -14456.201
1350 1781.9455 -2086.5902 -2086.5902 14591.219 -14591.219
1360 1838.3152 -2089.1087 -2089.1087 14004.967 -14004.967
1370 1732.3288 -2084.6331 -2084.6331 14013.899 -14013.899
1380 1857.8818 -2088.4505 -2088.4505 14001.005 -14001.005
1390 1797.5511 -2088.303 -2088.303 13461.451 -13461.451
1400 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433
Loop time of 0.950908 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1300 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433
1310 1818.1267 -2089.4512 -2089.4512 11962.593 -11962.593
1320 1767.2565 -2086.0791 -2086.0791 12385.21 -12385.21
1330 1703.6835 -2081.8431 -2081.8431 13268.069 -13268.069
1340 1794.412 -2087.752 -2087.752 13106.368 -13106.368
1350 1802.617 -2088.2531 -2088.2531 12264.6 -12264.6
1360 1681.0086 -2080.1854 -2080.1854 12388.62 -12388.62
1370 1757.2 -2085.1188 -2085.1188 11633.903 -11633.903
1380 1839.3472 -2090.4758 -2090.4758 11770.167 -11770.167
1390 1687.1014 -2080.392 -2080.392 13537.57 -13537.57
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
Loop time of 1.02641 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
1410 1706.4294 -2212.4383 -2212.4383 8287.3975 -8287.3975
1419 1706.4294 -2213.299 -2213.299 8335.7496 -8335.7496
Loop time of 0.16997 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
1410 1852.1739 -2091.094 -2091.094 14142.798 -14142.798
1420 1765.3202 -2085.3267 -2085.3267 14122.036 -14122.036
1430 1758.7407 -2084.8537 -2084.8537 13457.975 -13457.975
1440 1853.3595 -2091.0744 -2091.0744 12527.973 -12527.973
1450 1673.1963 -2079.1746 -2079.1746 12505.781 -12505.781
1460 1640.8978 -2076.9373 -2076.9373 13407.527 -13407.527
1470 1870.0825 -2091.9155 -2091.9155 12724.065 -12724.065
1480 1808.0351 -2087.7671 -2087.7671 13092.534 -13092.534
1490 1756.4969 -2084.3497 -2084.3497 13580.273 -13580.273
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
Loop time of 0.94344 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
1510 1891.2823 -2212.6226 -2212.6226 9570.8903 -9570.8903
1517 1891.2823 -2213.2456 -2213.2456 9596.1238 -9596.1238
Loop time of 0.185495 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
1510 1835.2631 -2089.5942 -2089.5942 13415.389 -13415.389
1520 1646.9847 -2077.1988 -2077.1988 13814.828 -13814.828
1530 1732.2912 -2082.7436 -2082.7436 12424.251 -12424.251
1540 1798.0604 -2086.9775 -2086.9775 11491.927 -11491.927
1550 1681.6493 -2079.2035 -2079.2035 12088.065 -12088.065
1560 1736.0326 -2082.6691 -2082.6691 12023.853 -12023.853
1570 1806.9939 -2087.219 -2087.219 12426.51 -12426.51
1580 1802.2994 -2086.8465 -2086.8465 13017.499 -13017.499
1590 1726.1866 -2081.7764 -2081.7764 13989.517 -13989.517
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
Loop time of 0.928593 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
1610 1741.2757 -2212.4447 -2212.4447 8592.7877 -8592.7877
1617 1741.2757 -2213.2663 -2213.2663 8574.6337 -8574.6337
Loop time of 0.185122 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
1610 1841.6256 -2085.3721 -2085.3721 13529.294 -13529.294
1620 1770.4865 -2083.3926 -2083.3926 12931.819 -12931.819
1630 1840.0359 -2086.0291 -2086.0291 13047.81 -13047.81
1640 1763.4997 -2083.6234 -2083.6234 13453.063 -13453.063
1650 1773.0532 -2081.8219 -2081.8219 14538.312 -14538.312
1660 1864.6523 -2086.0648 -2086.0648 13880.139 -13880.139
1670 1813.469 -2086.9647 -2086.9647 12771.911 -12771.911
1680 1813.2704 -2087.8475 -2087.8475 13007.46 -13007.46
1690 1797.2015 -2087.6816 -2087.6816 12576.836 -12576.836
1700 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947
Loop time of 0.925543 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1600 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947
1610 1829.9392 -2089.6614 -2089.6614 12873.976 -12873.976
1620 1770.9987 -2085.782 -2085.782 12603.878 -12603.878
1630 1769.7194 -2085.6885 -2085.6885 12675.757 -12675.757
1640 1804.4617 -2087.9387 -2087.9387 11909.112 -11909.112
1650 1845.0542 -2090.6152 -2090.6152 11323.465 -11323.465
1660 1714.7599 -2082.0238 -2082.0238 11591.028 -11591.028
1670 1715.1014 -2081.9875 -2081.9875 11822.951 -11822.951
1680 1800.3552 -2087.4938 -2087.4938 11166.83 -11166.83
1690 1769.7408 -2085.3809 -2085.3809 11041.291 -11041.291
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
Loop time of 0.91535 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
1710 1717.2259 -2212.2678 -2212.2678 8342.3238 -8342.3238
1720 1717.2259 -2213.297 -2213.297 8406.2448 -8406.2448
Loop time of 0.212145 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
1710 1743.8133 -2083.4464 -2083.4464 9706.2316 -9706.2316
1720 1681.4304 -2079.1638 -2079.1638 8887.0576 -8887.0576
1730 1677.0487 -2078.6549 -2078.6549 10339.609 -10339.609
1740 1761.6657 -2083.9668 -2083.9668 12108.072 -12108.072
1750 1821.5132 -2087.6798 -2087.6798 12398.659 -12398.659
1760 1813.4378 -2086.9936 -2086.9936 13621.541 -13621.541
1770 1859.9418 -2089.9793 -2089.9793 13832.32 -13832.32
1780 1902.6733 -2092.8262 -2092.8262 12741.85 -12741.85
1790 1777.7573 -2084.6752 -2084.6752 12733.876 -12733.876
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
Loop time of 0.938223 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
1810 1759.7759 -2212.4609 -2212.4609 8636.5017 -8636.5017
1817 1759.7759 -2213.2622 -2213.2622 8693.2967 -8693.2967
Loop time of 0.192975 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
1810 1713.6763 -2080.505 -2080.505 11629.843 -11629.843
1820 1748.0019 -2082.6881 -2082.6881 10783.194 -10783.194
1830 1718.3177 -2080.5936 -2080.5936 10018.325 -10018.325
1840 1712.1031 -2079.9958 -2079.9958 10658.074 -10658.074
1850 1796.9976 -2085.3763 -2085.3763 10902.847 -10902.847
1860 1787.2723 -2084.5357 -2084.5357 12658.523 -12658.523
1870 1807.6099 -2085.7216 -2085.7216 13496.273 -13496.273
1880 1839.2144 -2087.7006 -2087.7006 13003.035 -13003.035
1890 1790.8045 -2084.4499 -2084.4499 12919.257 -12919.257
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
Loop time of 0.958002 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
1910 1791.5871 -2212.7757 -2212.7757 8910.5099 -8910.5099
1919 1791.5871 -2213.3111 -2213.3111 8926.8306 -8926.8306
Loop time of 0.228467 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
1910 1789.1364 -2084.2487 -2084.2487 12621.903 -12621.903
1920 1837.4285 -2087.4046 -2087.4046 11613.273 -11613.273
1930 1736.1297 -2080.6984 -2080.6984 11629.12 -11629.12
1940 1745.3899 -2081.2474 -2081.2474 11395.732 -11395.732
1950 1777.1823 -2083.2327 -2083.2327 11282.441 -11282.441
1960 1700.178 -2077.9973 -2077.9973 11489.25 -11489.25
1970 1844.7635 -2087.3391 -2087.3391 11392.242 -11392.242
1980 1889.6247 -2090.1558 -2090.1558 11991.154 -11991.154
1990 1753.3865 -2081.1232 -2081.1232 13054.536 -13054.536
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
Loop time of 0.896545 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
2010 1773.077 -2211.7475 -2211.7475 8815.2705 -8815.2705
2020 1773.077 -2213.2329 -2213.2329 8785.1707 -8785.1707
Loop time of 0.196959 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
2010 1849.367 -2087.3195 -2087.3195 13879.051 -13879.051
2020 1812.1569 -2084.8311 -2084.8311 14323.507 -14323.507
2030 1782.7983 -2082.8808 -2082.8808 13913.758 -13913.758
2040 1848.7578 -2087.2317 -2087.2317 12552.798 -12552.798
2050 1734.9898 -2079.7365 -2079.7365 11743.507 -11743.507
2060 1709.2228 -2077.9961 -2077.9961 11388.177 -11388.177
2070 1752.7303 -2080.7225 -2080.7225 11256.4 -11256.4
2080 1721.3075 -2078.434 -2078.434 11124.173 -11124.173
2090 1773.981 -2081.6311 -2081.6311 10952.487 -10952.487
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
Loop time of 0.878576 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
2110 1812.1601 -2212.0441 -2212.0441 8971.5229 -8971.5229
2118 1812.1601 -2213.2943 -2213.2943 9060.6668 -9060.6668
Loop time of 0.184119 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
2110 1761.5502 -2080.9808 -2080.9808 11972.792 -11972.792
2120 1870.8495 -2085.3568 -2085.3568 11716.801 -11716.801
2130 1719.0097 -2079.7529 -2079.7529 11932.749 -11932.749
2140 1801.1926 -2079.5349 -2079.5349 12935.822 -12935.822
2150 1862.6041 -2083.3992 -2083.3992 12012.01 -12012.01
2160 1742.3279 -2079.3558 -2079.3558 11881.792 -11881.792
2170 1809.2814 -2079.6923 -2079.6923 11538.932 -11538.932
2180 1768.7519 -2077.3459 -2077.3459 11040.22 -11040.22
2190 1873.0524 -2081.872 -2081.872 11599.45 -11599.45
2200 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603
Loop time of 0.901049 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2100 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603
2110 1751.4909 -2078.0146 -2078.0146 11251.028 -11251.028
2120 1831.5033 -2082.8182 -2082.8182 11637.424 -11637.424
2130 1804.8626 -2080.5772 -2080.5772 12860.714 -12860.714
2140 1817.5471 -2080.9249 -2080.9249 13490.632 -13490.632
2150 1898.3592 -2085.7653 -2085.7653 14600.839 -14600.839
2160 1911.9406 -2086.2509 -2086.2509 14845.974 -14845.974
2170 1895.837 -2084.9086 -2084.9086 14529.229 -14529.229
2180 1910.2111 -2085.7054 -2085.7054 13692.626 -13692.626
2190 1881.6302 -2083.8128 -2083.8128 13221.004 -13221.004
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
Loop time of 0.927016 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
2210 1759.8017 -2212.3654 -2212.3654 8627.9991 -8627.9991
2219 1759.8017 -2213.2962 -2213.2962 8702.413 -8702.413
Loop time of 0.174923 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
2210 1750.5152 -2075.3113 -2075.3113 11067.143 -11067.143
2220 1747.7459 -2075.1173 -2075.1173 11059.609 -11059.609
2230 1798.1938 -2078.3828 -2078.3828 11562.467 -11562.467
2240 1812.6892 -2079.24 -2079.24 11731.971 -11731.971
2250 1819.8246 -2079.6291 -2079.6291 11759.996 -11759.996
2260 1786.7185 -2077.3555 -2077.3555 12193.57 -12193.57
2270 1856.439 -2081.8638 -2081.8638 13609.087 -13609.087
2280 1909.0098 -2085.2908 -2085.2908 14942.238 -14942.238
2290 1886.2232 -2083.8927 -2083.8927 15764.832 -15764.832
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
Loop time of 0.982322 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
2310 1879.5383 -2212.2399 -2212.2399 9429.8438 -9429.8438
2318 1879.5383 -2213.2956 -2213.2956 9520.2708 -9520.2708
Loop time of 0.127936 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
2310 1908.5883 -2086.082 -2086.082 13756.181 -13756.181
2320 1856.5067 -2083.3604 -2083.3604 12633.734 -12633.734
2330 1711.3379 -2074.6568 -2074.6568 11960.607 -11960.607
2340 1720.4767 -2076.1957 -2076.1957 11199.426 -11199.426
2350 1735.1585 -2078.1782 -2078.1782 11289.97 -11289.97
2360 1694.6178 -2076.5572 -2076.5572 11967.167 -11967.167
2370 1777.368 -2083.123 -2083.123 12247.815 -12247.815
2380 1832.5937 -2088.0086 -2088.0086 13598.035 -13598.035
2390 1816.4718 -2088.3217 -2088.3217 15035.235 -15035.235
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
Loop time of 0.923529 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
2410 1864.1143 -2212.63 -2212.63 9366.19 -9366.19
2418 1864.1143 -2213.2895 -2213.2895 9417.9125 -9417.9125
Loop time of 0.184553 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
2410 1861.9385 -2094.3538 -2094.3538 13990.334 -13990.334
2420 1764.1949 -2089.3838 -2089.3838 13467.565 -13467.565
2430 1720.6407 -2087.749 -2087.749 12674.016 -12674.016
2440 1711.0587 -2088.0818 -2088.0818 11591.218 -11591.218
2450 1686.976 -2087.2031 -2087.2031 11350.988 -11350.988
2460 1647.1616 -2085.0252 -2085.0252 11701.246 -11701.246
2470 1705.0788 -2089.0794 -2089.0794 11341.286 -11341.286
2480 1709.6101 -2089.4523 -2089.4523 11697.605 -11697.605
2490 1712.5229 -2089.6106 -2089.6106 12049.07 -12049.07
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
Loop time of 0.934535 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
2510 1732.3761 -2212.6008 -2212.6008 8449.5887 -8449.5887
2516 1732.3761 -2213.2774 -2213.2774 8508.6435 -8508.6435
Loop time of 0.177878 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
2510 1743.776 -2091.3377 -2091.3377 12000.712 -12000.712
2520 1710.8705 -2088.9196 -2088.9196 11427.474 -11427.474
2530 1678.0815 -2086.4288 -2086.4288 12178.077 -12178.077
2540 1751.1032 -2090.827 -2090.827 12758.361 -12758.361
2550 1766.7879 -2091.3909 -2091.3909 12698.209 -12698.209
2560 1784.5762 -2092.1038 -2092.1038 13647.503 -13647.503
2570 1788.0648 -2091.8874 -2091.8874 14295.702 -14295.702
2580 1751.6628 -2089.0584 -2089.0584 14169.863 -14169.863
2590 1756.13 -2088.9184 -2088.9184 12579.225 -12579.225
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
Loop time of 0.920648 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
2610 1737.0343 -2212.5061 -2212.5061 8489.5196 -8489.5196
2617 1737.0343 -2213.2888 -2213.2888 8541.0944 -8541.0944
Loop time of 0.176554 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
2610 1655.1804 -2081.2936 -2081.2936 10585.787 -10585.787
2620 1640.889 -2079.7426 -2079.7426 10706.705 -10706.705
2630 1672.8369 -2081.0973 -2081.0973 11559.394 -11559.394
2640 1760.3885 -2086.0112 -2086.0112 12692.658 -12692.658
2650 1843.9294 -2090.6487 -2090.6487 13272.397 -13272.397
2660 1805.5423 -2087.3532 -2087.3532 14096.709 -14096.709
2670 1829.97 -2088.3118 -2088.3118 14240.056 -14240.056
2680 1894.4515 -2092.0162 -2092.0162 13463.572 -13463.572
2690 1783.2132 -2084.2716 -2084.2716 13730.976 -13730.976
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
Loop time of 0.886094 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
2710 1749.0096 -2212.2362 -2212.2362 8533.5925 -8533.5925
2718 1749.0096 -2213.2878 -2213.2878 8627.5327 -8627.5327
Loop time of 0.216265 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
2710 1845.9017 -2087.6965 -2087.6965 12168.138 -12168.138
2720 1766.1135 -2082.1132 -2082.1132 12882.975 -12882.975
2730 1758.5764 -2081.3152 -2081.3152 12419.854 -12419.854
2740 1809.1576 -2084.3239 -2084.3239 11210.485 -11210.485
2750 1738.8604 -2079.3673 -2079.3673 11277.977 -11277.977
2760 1725.9773 -2078.1634 -2078.1634 11240.521 -11240.521
2770 1796.3233 -2082.3848 -2082.3848 12355.969 -12355.969
2780 1801.8691 -2082.3227 -2082.3227 13661.182 -13661.182
2790 1776.3536 -2080.2343 -2080.2343 13830.603 -13830.603
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
Loop time of 0.895964 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
2810 1838.2377 -2212.3592 -2212.3592 9203.6486 -9203.6486
2818 1838.2377 -2213.3056 -2213.3056 9237.67 -9237.67
Loop time of 0.213412 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
2810 1941.553 -2090.3782 -2090.3782 14838.659 -14838.659
2820 1823.3802 -2082.3795 -2082.3795 15462.202 -15462.202
2830 1861.401 -2084.7776 -2084.7776 14630.948 -14630.948
2840 1891.1093 -2086.7032 -2086.7032 13966.486 -13966.486
2850 1796.1949 -2080.4996 -2080.4996 13956.534 -13956.534
2860 1802.7253 -2081.0102 -2081.0102 13172.075 -13172.075
2870 1803.0856 -2081.1187 -2081.1187 12239.495 -12239.495
2880 1727.1638 -2076.1779 -2076.1779 11681.237 -11681.237
2890 1722.3988 -2075.8565 -2075.8565 12328.141 -12328.141
2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429
Loop time of 0.900966 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429
2910 1806.1978 -2212.4871 -2212.4871 8959.1091 -8959.1091
2916 1806.1978 -2213.2629 -2213.2629 9015.4574 -9015.4574
Loop time of 0.1577 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2900 1806.1978 -2077.8568 -2077.8568 12308.589 -12308.589
2910 1791.7385 -2076.7736 -2076.7736 12469.129 -12469.129
2920 1791.3984 -2076.5962 -2076.5962 13297.507 -13297.507
2930 1844.8182 -2079.9495 -2079.9495 13985.151 -13985.151
2940 1908.9527 -2084.052 -2084.052 13748.147 -13748.147
2950 1899.993 -2083.4712 -2083.4712 13308.121 -13308.121
2960 1822.2047 -2078.4744 -2078.4744 12739.162 -12739.162
2970 1850.3912 -2080.543 -2080.543 12022.412 -12022.412
2980 1895.7825 -2083.8558 -2083.8558 11350.312 -11350.312
2990 1829.1839 -2079.9422 -2079.9422 11821.304 -11821.304
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
Loop time of 0.824223 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
3019 1766.2276 -2213.2905 -2213.2905 8744.4062 -8744.4062
Loop time of 0.174294 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
Loop time of 26.987 on 1 procs for 19 steps with 511 atoms
PRD stats:
Dephase time (%) = 3.63131 (13.4558)
Dynamics time (%) = 18.4626 (68.413)
Quench time (%) = 3.60743 (13.3673)
Other time (%) = 0.575268 (2.13165)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1019 ave 1019 max 1019 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: 13370 ave 13370 max 13370 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13370
Ave neighs/atom = 26.1644
Neighbor list builds = 94
Dangerous builds = 0

10
examples/prd/log.prd.15Jan10.linux.4
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@ -1,10 +0,0 @@
LAMMPS (15 Jan 2010)
Running on 4 partitions of processors
Step CPU Clock Event Correlated Coincident Replica
1000 0.000 0 0 0 0 0
1100 2.006 400 1 0 1 0
1200 3.150 500 2 1 1 0
1500 7.677 1400 3 0 1 1
2000 14.511 3100 4 0 1 1
2900 25.874 6400 5 0 1 3
Loop time of 27.051 on 4 procs for 2000 steps with 511 atoms

708
examples/prd/log.prd.2.15Jan10.linux.4
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@ -1,708 +0,0 @@
LAMMPS (15 Jan 2010)
Processor partition = 2
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nvt $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 1000
Memory usage per processor = 1.67119 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 8.41674 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 8.18279 (97.2205)
Neigh time (%) = 0.0729246 (0.866424)
Comm time (%) = 0.0278513 (0.330904)
Outpt time (%) = 0.00137186 (0.0162992)
Other time (%) = 0.131798 (1.56591)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 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: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
Dangerous builds = 0
# only output atoms near vacancy
compute coord all coord/atom $r
compute coord all coord/atom 2.835
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
thermo_style custom step temp pe c_pe press v_press
compute 1 all event/displace 0.5
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
Memory usage per processor = 3.38781 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.149623 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1551.2855 -2117.9099 -2117.9099 12546.672 -12546.672
1020 1665.3166 -2108.8895 -2108.8895 13772.765 -13772.765
1030 1840.6061 -2111.5256 -2111.5256 15068.816 -15068.816
1040 1731.2115 -2106.9828 -2106.9828 14894.323 -14894.323
1050 1769.4879 -2104.9651 -2104.9651 15665.195 -15665.195
1060 1702.0572 -2098.4743 -2098.4743 16064.27 -16064.27
1070 1788.9413 -2097.721 -2097.721 16752.035 -16752.035
1080 1781.4124 -2096.4767 -2096.4767 15516.127 -15516.127
1090 1786.8296 -2095.597 -2095.597 14705.583 -14705.583
1100 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69
Loop time of 0.836548 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1000 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69
1010 1718.1047 -2090.1016 -2090.1016 13410.786 -13410.786
1020 1761.8751 -2092.9213 -2092.9213 12872.48 -12872.48
1030 1691.0359 -2088.1898 -2088.1898 13435.931 -13435.931
1040 1645.4908 -2085.0808 -2085.0808 13867.035 -13867.035
1050 1776.5264 -2093.6204 -2093.6204 12668.091 -12668.091
1060 1747.6565 -2091.648 -2091.648 13353.363 -13353.363
1070 1660.8475 -2085.855 -2085.855 13428.695 -13428.695
1080 1694.828 -2087.9862 -2087.9862 13133.99 -13133.99
1090 1775.4253 -2093.212 -2093.212 12814.675 -12814.675
1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698
Loop time of 0.861719 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698
1110 1671.8616 -2212.6382 -2212.6382 8032.5831 -8032.5831
1116 1671.8616 -2213.2762 -2213.2762 8092.734 -8092.734
Loop time of 0.162837 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1100 1671.8616 -2088.7287 -2088.7287 13195.311 -13195.311
1110 1714.6411 -2091.464 -2091.464 12527.512 -12527.512
1120 1667.9881 -2088.2828 -2088.2828 13012.364 -13012.364
1130 1651.2917 -2087.057 -2087.057 13310.41 -13310.41
1140 1695.339 -2089.8245 -2089.8245 12854.411 -12854.411
1150 1689.655 -2089.3232 -2089.3232 12904.135 -12904.135
1160 1683.1136 -2088.771 -2088.771 13693.677 -13693.677
1170 1711.9551 -2090.5471 -2090.5471 14211.326 -14211.326
1180 1759.7712 -2093.611 -2093.611 14127.767 -14127.767
1190 1709.3447 -2090.1929 -2090.1929 14806.283 -14806.283
1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721
Loop time of 0.916754 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721
1210 1812.1996 -2212.76 -2212.76 9029.5726 -9029.5726
1217 1812.1996 -2213.3112 -2213.3112 9059.5958 -9059.5958
Loop time of 0.162911 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1200 1812.1996 -2093.1442 -2093.1442 14062.195 -14062.195
1210 1949.2068 -2102.223 -2102.223 13354.135 -13354.135
1220 1570.2386 -2077.2617 -2077.2617 14591.925 -14591.925
1230 1648.3453 -2082.3087 -2082.3087 13183.94 -13183.94
1240 1849.8195 -2095.4882 -2095.4882 10672.219 -10672.219
1250 1501.89 -2072.4466 -2072.4466 10774.304 -10774.304
1260 1510.5253 -2072.8115 -2072.8115 11444.738 -11444.738
1270 1877.2702 -2096.7798 -2096.7798 11044.592 -11044.592
1280 1700.6244 -2085.0169 -2085.0169 14019.144 -14019.144
1290 1703.9066 -2085.1262 -2085.1262 16626.683 -16626.683
1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
Loop time of 0.899024 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
1310 2115.7452 -2212.785 -2212.785 11109.54 -11109.54
1317 2115.7452 -2213.3156 -2213.3156 11145.69 -11145.69
Loop time of 0.21036 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
1310 1838.8787 -2092.4652 -2092.4652 14684.936 -14684.936
1320 1787.7687 -2091.7011 -2091.7011 14553.105 -14553.105
1330 1843.2761 -2094.5936 -2094.5936 14190.824 -14190.824
1340 1744.4737 -2090.9418 -2090.9418 14371.085 -14371.085
1350 1831.2387 -2093.0039 -2093.0039 14782.936 -14782.936
1360 1842.259 -2095.8141 -2095.8141 14082.75 -14082.75
1370 1701.8859 -2089.335 -2089.335 13213.421 -13213.421
1380 1796.4924 -2089.0685 -2089.0685 13350.16 -13350.16
1390 1819.7284 -2090.3619 -2090.3619 13694.599 -13694.599
1400 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715
Loop time of 0.964258 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1300 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715
1310 1779.1932 -2089.0059 -2089.0059 11332.896 -11332.896
1320 1710.0984 -2084.4257 -2084.4257 10540.708 -10540.708
1330 1658.7234 -2080.9541 -2080.9541 9974.4758 -9974.4758
1340 1663.5306 -2081.1229 -2081.1229 10808.934 -10808.934
1350 1735.6253 -2085.7168 -2085.7168 11319.547 -11319.547
1360 1726.7343 -2084.9955 -2084.9955 11615.836 -11615.836
1370 1704.0004 -2083.3705 -2083.3705 11503.878 -11503.878
1380 1746.5882 -2086.0546 -2086.0546 11192.62 -11192.62
1390 1798.2542 -2089.3634 -2089.3634 12189.133 -12189.133
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
Loop time of 1.00445 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
1410 1780.889 -2212.2935 -2212.2935 8752.9576 -8752.9576
1417 1780.889 -2213.2682 -2213.2682 8844.1547 -8844.1547
Loop time of 0.186006 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
1410 1763.8717 -2086.9948 -2086.9948 13065.537 -13065.537
1420 1826.7279 -2091.113 -2091.113 12557.3 -12557.3
1430 1753.0423 -2086.2366 -2086.2366 12628.789 -12628.789
1440 1716.9811 -2083.8104 -2083.8104 12041.614 -12041.614
1450 1774.6751 -2087.5422 -2087.5422 11290.522 -11290.522
1460 1722.7016 -2084.0322 -2084.0322 11875.785 -11875.785
1470 1694.016 -2082.043 -2082.043 12030.531 -12030.531
1480 1710.2403 -2082.9692 -2082.9692 12215.477 -12215.477
1490 1811.728 -2089.5327 -2089.5327 11865.161 -11865.161
1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121
Loop time of 0.94345 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121
1510 1790.8776 -2212.5037 -2212.5037 8853.3168 -8853.3168
1519 1790.8776 -2213.3033 -2213.3033 8911.117 -8911.117
Loop time of 0.18633 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1500 1790.8776 -2093.2259 -2093.2259 12243.893 -12243.893
1510 1696.1353 -2086.9252 -2086.9252 11733.266 -11733.266
1520 1684.9884 -2086.0777 -2086.0777 11832.58 -11832.58
1530 1752.9913 -2090.4153 -2090.4153 11677.906 -11677.906
1540 1736.3514 -2089.1924 -2089.1924 10345.901 -10345.901
1550 1619.9489 -2081.3762 -2081.3762 10289.047 -10289.047
1560 1645.5236 -2082.8518 -2082.8518 9976.2929 -9976.2929
1570 1732.1448 -2088.3314 -2088.3314 9436.1194 -9436.1194
1580 1658.8984 -2083.2783 -2083.2783 10707.107 -10707.107
1590 1696.2313 -2085.523 -2085.523 11934.184 -11934.184
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
Loop time of 0.945615 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
1610 1759.0568 -2212.1107 -2212.1107 8645.8852 -8645.8852
1620 1759.0568 -2213.2686 -2213.2686 8690.0731 -8690.0731
Loop time of 0.209491 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
1610 1832.6949 -2084.4961 -2084.4961 15037.527 -15037.527
1620 1758.2986 -2081.6797 -2081.6797 14034.624 -14034.624
1630 1836.884 -2084.0847 -2084.0847 13882.914 -13882.914
1640 1717.177 -2078.5924 -2078.5924 14891.055 -14891.055
1650 1815.9129 -2079.6003 -2079.6003 14957.581 -14957.581
1660 1856.8861 -2083.35 -2083.35 14873.271 -14873.271
1670 1869.73 -2087.98 -2087.98 14181.272 -14181.272
1680 1762.892 -2085.5617 -2085.5617 13314.825 -13314.825
1690 1751.8969 -2082.3664 -2082.3664 14373.972 -14373.972
1700 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812
Loop time of 0.935524 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1600 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812
1610 1816.5531 -2083.4118 -2083.4118 13070.692 -13070.692
1620 1770.7934 -2080.3843 -2080.3843 12933.718 -12933.718
1630 1787.1107 -2081.4342 -2081.4342 12996.65 -12996.65
1640 1817.9861 -2083.4521 -2083.4521 13224.165 -13224.165
1650 1768.8444 -2080.1886 -2080.1886 14027.694 -14027.694
1660 1846.802 -2085.3191 -2085.3191 13054.104 -13054.104
1670 1818.5801 -2083.4824 -2083.4824 12761.367 -12761.367
1680 1747.3118 -2078.8008 -2078.8008 12743.745 -12743.745
1690 1799.42 -2082.2212 -2082.2212 12733.565 -12733.565
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
Loop time of 0.912341 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
1710 1829.0663 -2212.6518 -2212.6518 9107.8041 -9107.8041
1717 1829.0663 -2213.3036 -2213.3036 9175.3 -9175.3
Loop time of 0.16874 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
1710 1779.5524 -2080.8994 -2080.8994 14128.185 -14128.185
1720 1827.7823 -2084.0764 -2084.0764 14610.742 -14610.742
1730 1888.0371 -2088.0924 -2088.0924 14596.967 -14596.967
1740 1796.6692 -2082.1525 -2082.1525 15178.036 -15178.036
1750 1822.4967 -2083.9417 -2083.9417 13945.827 -13945.827
1760 1829.4949 -2084.4776 -2084.4776 12874.04 -12874.04
1770 1814.8754 -2083.6 -2083.6 12614.285 -12614.285
1780 1765.9084 -2080.4333 -2080.4333 13078.099 -13078.099
1790 1789.7561 -2082.0285 -2082.0285 14554.229 -14554.229
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
Loop time of 0.932086 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
1810 1829.1775 -2212.3837 -2212.3837 9102.0595 -9102.0595
1819 1829.1775 -2213.3066 -2213.3066 9177.2688 -9177.2688
Loop time of 0.189774 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
1810 1777.6043 -2081.256 -2081.256 12463.518 -12463.518
1820 1752.5175 -2079.5914 -2079.5914 12261.057 -12261.057
1830 1822.6684 -2084.1824 -2084.1824 12800.802 -12800.802
1840 1818.7615 -2083.9013 -2083.9013 14246.534 -14246.534
1850 1819.5415 -2083.9648 -2083.9648 14737.968 -14737.968
1860 1846.0354 -2085.7448 -2085.7448 13876.282 -13876.282
1870 1836.188 -2085.1821 -2085.1821 13451.13 -13451.13
1880 1740.2796 -2078.9273 -2078.9273 13479.681 -13479.681
1890 1822.1093 -2084.357 -2084.357 12947.829 -12947.829
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
Loop time of 0.940295 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
1910 1839.3254 -2212.5066 -2212.5066 9226.4443 -9226.4443
1920 1839.3254 -2213.3139 -2213.3139 9246.9668 -9246.9668
Loop time of 0.25582 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
1910 1760.5454 -2080.3881 -2080.3881 13962.901 -13962.901
1920 1766.8442 -2080.8185 -2080.8185 13558.424 -13558.424
1930 1812.0377 -2083.78 -2083.78 14118.942 -14118.942
1940 1782.0631 -2081.7843 -2081.7843 14045.251 -14045.251
1950 1795.5227 -2082.6404 -2082.6404 13504.019 -13504.019
1960 1851.5714 -2086.3229 -2086.3229 12292.182 -12292.182
1970 1769.9723 -2080.9597 -2080.9597 12751.544 -12751.544
1980 1751.4323 -2079.7264 -2079.7264 13959.012 -13959.012
1990 1852.2652 -2086.3356 -2086.3356 14510.278 -14510.278
2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833
Loop time of 0.919041 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833
2010 1848.057 -2212.5692 -2212.5692 9241.8134 -9241.8134
2020 1848.057 -2213.3181 -2213.3181 9311.1322 -9311.1322
Loop time of 0.212313 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2000 1848.057 -2082.3657 -2082.3657 14182.615 -14182.615
2010 1850.2978 -2082.5939 -2082.5939 13998.468 -13998.468
2020 1821.926 -2080.85 -2080.85 14517.059 -14517.059
2030 1861.0699 -2083.5936 -2083.5936 13976.878 -13976.878
2040 1856.7795 -2083.5295 -2083.5295 13644.33 -13644.33
2050 1777.6702 -2078.5657 -2078.5657 13475.682 -13475.682
2060 1744.0264 -2076.5487 -2076.5487 12488.433 -12488.433
2070 1794.1616 -2079.9962 -2079.9962 11607.652 -11607.652
2080 1806.1957 -2080.8953 -2080.8953 11574.441 -11574.441
2090 1849.1478 -2083.8567 -2083.8567 12488.614 -12488.614
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
Loop time of 0.912273 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
2110 1840.3571 -2212.0031 -2212.0031 9154.4944 -9154.4944
2118 1840.3571 -2213.2497 -2213.2497 9248.4884 -9248.4884
Loop time of 0.181218 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
2110 1826.6272 -2086.1289 -2086.1289 12675.078 -12675.078
2120 1674.4237 -2078.0255 -2078.0255 12593.454 -12593.454
2130 1839.9408 -2080.8007 -2080.8007 12862.402 -12862.402
2140 1789.9998 -2080.299 -2080.299 12522.261 -12522.261
2150 1839.1192 -2083.0369 -2083.0369 12821.222 -12821.222
2160 1783.041 -2082.1095 -2082.1095 12081.232 -12081.232
2170 1737.2092 -2078.1363 -2078.1363 12590.937 -12590.937
2180 1831.5754 -2080.3657 -2080.3657 13537.672 -13537.672
2190 1854.2487 -2084.1235 -2084.1235 12138.181 -12138.181
2200 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249
Loop time of 0.909687 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2100 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249
2110 1726.6282 -2079.6804 -2079.6804 10594.068 -10594.068
2120 1706.0828 -2078.4323 -2078.4323 10571.222 -10571.222
2130 1712 -2078.8043 -2078.8043 12055.244 -12055.244
2140 1814.289 -2085.4462 -2085.4462 12748.584 -12748.584
2150 1826.1281 -2086.0903 -2086.0903 13181.061 -13181.061
2160 1814.9836 -2085.2506 -2085.2506 13783.944 -13783.944
2170 1838.2797 -2086.6927 -2086.6927 13724.207 -13724.207
2180 1854.5521 -2087.7198 -2087.7198 13265.04 -13265.04
2190 1772.8999 -2082.3241 -2082.3241 12440.79 -12440.79
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
Loop time of 0.895891 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
2210 1827.1037 -2212.2645 -2212.2645 9082.4653 -9082.4653
2218 1827.1037 -2213.2791 -2213.2791 9158.6844 -9158.6844
Loop time of 0.180382 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
2210 1768.0961 -2082.0127 -2082.0127 10274.787 -10274.787
2220 1686.212 -2076.5726 -2076.5726 10340.001 -10340.001
2230 1721.4951 -2078.7205 -2078.7205 10357.036 -10357.036
2240 1774.2678 -2081.8701 -2081.8701 10634.515 -10634.515
2250 1759.3916 -2080.4241 -2080.4241 11863.998 -11863.998
2260 1811.09 -2083.2363 -2083.2363 12564.393 -12564.393
2270 1828.2714 -2083.6276 -2083.6276 13553.941 -13553.941
2280 1803.2934 -2081.1174 -2081.1174 13315.78 -13315.78
2290 1924.5845 -2088.1078 -2088.1078 13081.487 -13081.487
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
Loop time of 0.908005 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
2310 1971.1015 -2212.5647 -2212.5647 10080.999 -10080.999
2316 1971.1015 -2213.2583 -2213.2583 10146.497 -10146.497
Loop time of 0.136956 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
2310 1815.8108 -2078.8517 -2078.8517 13395.532 -13395.532
2320 1846.9778 -2079.9003 -2079.9003 12127.422 -12127.422
2330 1831.6993 -2077.7815 -2077.7815 11343.937 -11343.937
2340 1696.0458 -2067.6926 -2067.6926 11656.574 -11656.574
2350 1862.3559 -2077.3762 -2077.3762 13186.727 -13186.727
2360 1971.5479 -2083.1838 -2083.1838 14307.873 -14307.873
2370 1884.8486 -2076.2898 -2076.2898 15429.356 -15429.356
2380 1871.0418 -2074.4063 -2074.4063 15285.758 -15285.758
2390 1960.7663 -2079.4883 -2079.4883 14090.294 -14090.294
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
Loop time of 0.935571 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
2410 1964.1471 -2212.1166 -2212.1166 10039.236 -10039.236
2419 1964.1471 -2213.3133 -2213.3133 10105.106 -10105.106
Loop time of 0.156697 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
2410 1909.3798 -2075.1352 -2075.1352 13791.102 -13791.102
2420 1831.2853 -2069.8037 -2069.8037 12674.837 -12674.837
2430 1794.4447 -2067.2454 -2067.2454 12451.531 -12451.531
2440 1898.8492 -2074.027 -2074.027 11472.436 -11472.436
2450 1928.0971 -2075.9725 -2075.9725 11073.869 -11073.869
2460 1849.4431 -2070.9509 -2070.9509 12482.646 -12482.646
2470 1869.171 -2072.508 -2072.508 13374.914 -13374.914
2480 1936.5659 -2077.3349 -2077.3349 13422.971 -13422.971
2490 1874.4412 -2073.7744 -2073.7744 13080.429 -13080.429
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
Loop time of 0.977233 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
2510 1878.5245 -2212.4007 -2212.4007 9458.468 -9458.468
2520 1878.5245 -2213.2968 -2213.2968 9515.2977 -9515.2977
Loop time of 0.178741 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
2510 1908.1964 -2077.4687 -2077.4687 13171.138 -13171.138
2520 1891.8983 -2077.3703 -2077.3703 13025.79 -13025.79
2530 1805.9287 -2072.732 -2072.732 13052.754 -13052.754
2540 1907.4432 -2080.513 -2080.513 13350.903 -13350.903
2550 1903.3638 -2081.4497 -2081.4497 14026.866 -14026.866
2560 1866.7871 -2080.2682 -2080.2682 14324.539 -14324.539
2570 1912.2862 -2084.5412 -2084.5412 13517.093 -13517.093
2580 1823.4886 -2079.8938 -2079.8938 12939.26 -12939.26
2590 1820.8017 -2080.7976 -2080.7976 12196.4 -12196.4
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
Loop time of 0.986542 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
2610 1815.0263 -2212.4191 -2212.4191 9003.0001 -9003.0001
2618 1815.0263 -2213.3107 -2213.3107 9082.2407 -9082.2407
Loop time of 0.150913 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
2610 1812.4752 -2081.983 -2081.983 12506.037 -12506.037
2620 1770.8161 -2079.8971 -2079.8971 11817.623 -11817.623
2630 1769.7196 -2080.3474 -2080.3474 11656.495 -11656.495
2640 1747.6517 -2079.2761 -2079.2761 11550.567 -11550.567
2650 1788.0883 -2082.2101 -2082.2101 12481.989 -12481.989
2660 1877.5668 -2088.3511 -2088.3511 12884.557 -12884.557
2670 1804.514 -2083.8007 -2083.8007 14070.41 -14070.41
2680 1743.9276 -2080.0262 -2080.0262 14023.892 -14023.892
2690 1830.389 -2085.8927 -2085.8927 12300.015 -12300.015
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
Loop time of 0.98452 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
2710 1798.3387 -2212.3073 -2212.3073 8884.0647 -8884.0647
2717 1798.3387 -2213.1852 -2213.1852 8951.4579 -8951.4579
Loop time of 0.1326 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
2710 1754.9853 -2081.1966 -2081.1966 10895.748 -10895.748
2720 1813.5858 -2085.1493 -2085.1493 10494.083 -10494.083
2730 1730.9126 -2079.7565 -2079.7565 12007.393 -12007.393
2740 1678.3321 -2076.26 -2076.26 12103.273 -12103.273
2750 1792.3155 -2083.6408 -2083.6408 10910.021 -10910.021
2760 1793.3457 -2083.5335 -2083.5335 11112.58 -11112.58
2770 1783.3648 -2082.7064 -2082.7064 12414.624 -12414.624
2780 1890.7919 -2089.6318 -2089.6318 13035.881 -13035.881
2790 1958.4314 -2094.0529 -2094.0529 12945.512 -12945.512
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
Loop time of 0.931577 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
2810 1846.9748 -2212.2819 -2212.2819 9255.2037 -9255.2037
2817 1846.9748 -2213.302 -2213.302 9297.9895 -9297.9895
Loop time of 0.146424 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
2810 1737.7653 -2079.8369 -2079.8369 12161.013 -12161.013
2820 1778.661 -2082.6812 -2082.6812 10884.363 -10884.363
2830 1680.2922 -2076.2683 -2076.2683 10893.477 -10893.477
2840 1628.6319 -2072.7953 -2072.7953 11286.162 -11286.162
2850 1756.1404 -2080.9591 -2080.9591 10566.828 -10566.828
2860 1813.0089 -2084.3621 -2084.3621 10908.878 -10908.878
2870 1799.712 -2083.1352 -2083.1352 11877.701 -11877.701
2880 1847.7942 -2085.9613 -2085.9613 13148.415 -13148.415
2890 1866.4591 -2086.8865 -2086.8865 14310.701 -14310.701
2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615
Loop time of 0.957586 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615
2910 1835.8467 -2212.3349 -2212.3349 9142.2801 -9142.2801
2919 1835.8467 -2213.309 -2213.309 9226.5415 -9226.5415
Loop time of 0.195334 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2900 1835.8467 -2077.8568 -2077.8568 12512.22 -12512.22
2910 1886.9145 -2081.0447 -2081.0447 11832.188 -11832.188
2920 1874.5079 -2080.147 -2080.147 10664.367 -10664.367
2930 1771.5828 -2073.3548 -2073.3548 11388.497 -11388.497
2940 1796.0834 -2074.9646 -2074.9646 10567.4 -10567.4
2950 1852.9035 -2078.6967 -2078.6967 10363.875 -10363.875
2960 1825.1573 -2076.9107 -2076.9107 9902.1101 -9902.1101
2970 1761.9936 -2072.8115 -2072.8115 9815.496 -9815.496
2980 1845.6888 -2078.3982 -2078.3982 9938.8982 -9938.8982
2990 1856.6545 -2079.2407 -2079.2407 11818.597 -11818.597
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
Loop time of 0.955592 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
3020 1824.1742 -2213.3189 -2213.3189 9143.6397 -9143.6397
Loop time of 0.152794 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
Loop time of 26.9772 on 1 procs for 20 steps with 511 atoms
PRD stats:
Dephase time (%) = 3.64602 (13.5152)
Dynamics time (%) = 18.7196 (69.3903)
Quench time (%) = 3.55664 (13.1839)
Other time (%) = 0.58366 (2.16353)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 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: 13366 ave 13366 max 13366 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13366
Ave neighs/atom = 26.1566
Neighbor list builds = 97
Dangerous builds = 0

709
examples/prd/log.prd.3.15Jan10.linux.4
View File

@ -1,709 +0,0 @@
LAMMPS (15 Jan 2010)
Processor partition = 3
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nvt $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 1000
Memory usage per processor = 1.67119 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 8.45157 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 8.27141 (97.8684)
Neigh time (%) = 0.0874004 (1.03413)
Comm time (%) = 0.0277309 (0.328116)
Outpt time (%) = 0.00159502 (0.0188725)
Other time (%) = 0.0634313 (0.750526)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 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: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
Dangerous builds = 0
# only output atoms near vacancy
compute coord all coord/atom $r
compute coord all coord/atom 2.835
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
thermo_style custom step temp pe c_pe press v_press
compute 1 all event/displace 0.5
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
Memory usage per processor = 3.38781 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.166571 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1499.6221 -2114.4994 -2114.4994 11847.238 -11847.238
1020 1731.2889 -2109.814 -2109.814 14047.511 -14047.511
1030 1687.1805 -2102.3052 -2102.3052 14377.844 -14377.844
1040 1779.2269 -2100.8923 -2100.8923 15383.316 -15383.316
1050 1826.5298 -2102.6437 -2102.6437 14692.388 -14692.388
1060 1666.8644 -2093.833 -2093.833 14787.777 -14787.777
1070 1878.1872 -2098.9802 -2098.9802 14448.183 -14448.183
1080 1711.6675 -2093.1526 -2093.1526 13132.002 -13132.002
1090 1724.4656 -2088.128 -2088.128 14243.603 -14243.603
1100 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673
Loop time of 0.875857 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1000 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673
1010 1773.3573 -2086.323 -2086.323 14079.707 -14079.707
1020 1764.9245 -2085.746 -2085.746 13343.423 -13343.423
1030 1745.6578 -2084.4377 -2084.4377 12635.357 -12635.357
1040 1758.2503 -2085.2202 -2085.2202 12674.763 -12674.763
1050 1791.3395 -2087.3699 -2087.3699 13002.436 -13002.436
1060 1730.5453 -2083.3288 -2083.3288 13845.476 -13845.476
1070 1704.4622 -2081.5429 -2081.5429 14002.883 -14002.883
1080 1798.9555 -2087.7172 -2087.7172 13915.079 -13915.079
1090 1745.4459 -2084.1359 -2084.1359 13142.863 -13142.863
1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67
Loop time of 0.920685 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67
1110 1772.87 -2212.5359 -2212.5359 8729.3741 -8729.3741
1118 1772.87 -2213.3091 -2213.3091 8789.7642 -8789.7642
Loop time of 0.177702 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1100 1772.87 -2088.7287 -2088.7287 13889.043 -13889.043
1110 1780.1307 -2089.1698 -2089.1698 13245.331 -13245.331
1120 1734.5745 -2086.1332 -2086.1332 13176.341 -13176.341
1130 1674.4068 -2082.0949 -2082.0949 13478.08 -13478.08
1140 1711.1131 -2084.4194 -2084.4194 13077.228 -13077.228
1150 1729.3874 -2085.5222 -2085.5222 13263.278 -13263.278
1160 1752.516 -2086.966 -2086.966 12750.544 -12750.544
1170 1729.6538 -2085.3859 -2085.3859 12970.953 -12970.953
1180 1759.4339 -2087.2844 -2087.2844 13740.387 -13740.387
1190 1776.2312 -2088.331 -2088.331 14406.696 -14406.696
1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442
Loop time of 0.948807 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442
1210 1860.3964 -2212.8393 -2212.8393 9337.5549 -9337.5549
1216 1860.3964 -2213.2983 -2213.2983 9394.4144 -9394.4144
Loop time of 0.166676 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1200 1860.3964 -2093.1442 -2093.1442 14393.214 -14393.214
1210 1973.9334 -2100.7254 -2100.7254 13462.348 -13462.348
1220 1631.9809 -2078.2551 -2078.2551 14121.336 -14121.336
1230 1662.1133 -2080.1803 -2080.1803 12574.492 -12574.492
1240 1848.8221 -2092.4144 -2092.4144 10661.023 -10661.023
1250 1544.462 -2072.2681 -2072.2681 10947.06 -10947.06
1260 1490.3935 -2068.5132 -2068.5132 11939.271 -11939.271
1270 1858.5807 -2092.5772 -2092.5772 11167.616 -11167.616
1280 1767.0724 -2086.4295 -2086.4295 13260.19 -13260.19
1290 1755.0389 -2085.5615 -2085.5615 16402.48 -16402.48
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
Loop time of 0.967428 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
1310 2129.6414 -2212.7101 -2212.7101 11194.01 -11194.01
1317 2129.6414 -2213.305 -2213.305 11240.157 -11240.157
Loop time of 0.160523 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
1310 1817.2499 -2090.9176 -2090.9176 14900.586 -14900.586
1320 1721.2952 -2085.737 -2085.737 14679.983 -14679.983
1330 1779.9898 -2084.3924 -2084.3924 14712.198 -14712.198
1340 1908.1049 -2091.529 -2091.529 13956.09 -13956.09
1350 1800.0959 -2091.5692 -2091.5692 12602.87 -12602.87
1360 1812.0172 -2092.3853 -2092.3853 12668.004 -12668.004
1370 1826.945 -2094.1881 -2094.1881 12389.357 -12389.357
1380 1813.2581 -2095.1008 -2095.1008 12805.907 -12805.907
1390 1719.6553 -2089.7931 -2089.7931 12628.925 -12628.925
1400 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107
Loop time of 0.911931 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1300 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107
1310 1768.9368 -2087.7248 -2087.7248 13502.515 -13502.515
1320 1732.5066 -2085.2922 -2085.2922 13647.102 -13647.102
1330 1761.0893 -2087.113 -2087.113 13104.228 -13104.228
1340 1792.3814 -2089.1266 -2089.1266 12335.926 -12335.926
1350 1718.2213 -2084.1853 -2084.1853 12603.366 -12603.366
1360 1716.1641 -2083.9664 -2083.9664 13024.698 -13024.698
1370 1790.1741 -2088.7589 -2088.7589 13559.462 -13559.462
1380 1733.518 -2084.9451 -2084.9451 13273.231 -13273.231
1390 1739.5222 -2085.266 -2085.266 12668.718 -12668.718
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
Loop time of 1.04367 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
1410 1756.0634 -2212.217 -2212.217 8596.9155 -8596.9155
1417 1756.0634 -2213.2725 -2213.2725 8670.1687 -8670.1687
Loop time of 0.152951 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
1410 1770.0026 -2087.1134 -2087.1134 12811.673 -12811.673
1420 1739.1805 -2085.0082 -2085.0082 12887.397 -12887.397
1430 1761.8825 -2086.4374 -2086.4374 12156.593 -12156.593
1440 1711.7775 -2083.0445 -2083.0445 11788.081 -11788.081
1450 1726.1971 -2083.8885 -2083.8885 11623.408 -11623.408
1460 1787.9641 -2087.856 -2087.856 11912.488 -11912.488
1470 1769.4005 -2086.5519 -2086.5519 13169.922 -13169.922
1480 1770.5177 -2086.57 -2086.57 14709.129 -14709.129
1490 1799.9517 -2088.4519 -2088.4519 15114.416 -15114.416
1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374
Loop time of 0.914372 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374
1510 1866.364 -2212.6024 -2212.6024 9373.0114 -9373.0114
1517 1866.364 -2213.2829 -2213.2829 9429.8561 -9429.8561
Loop time of 0.212788 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1500 1866.364 -2093.2259 -2093.2259 12762.339 -12762.339
1510 1761.8834 -2086.3658 -2086.3658 12864.933 -12864.933
1520 1681.0291 -2081.0099 -2081.0099 12019.168 -12019.168
1530 1734.1597 -2084.4149 -2084.4149 11057.183 -11057.183
1540 1717.4478 -2083.1923 -2083.1923 11624.066 -11624.066
1550 1654.3819 -2078.8826 -2078.8826 11768.626 -11768.626
1560 1724.1861 -2083.303 -2083.303 11431.834 -11431.834
1570 1781.7452 -2086.9147 -2086.9147 12014.781 -12014.781
1580 1868.2535 -2092.5247 -2092.5247 12886.362 -12886.362
1590 1817.7427 -2089.1832 -2089.1832 13906.856 -13906.856
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
Loop time of 0.923892 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
1610 1756.8633 -2211.929 -2211.929 8556.6344 -8556.6344
1619 1756.8633 -2213.3211 -2213.3211 8682.7096 -8682.7096
Loop time of 0.192507 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
1610 1888.4854 -2088.5555 -2088.5555 13069.605 -13069.605
1620 1692.2481 -2081.4542 -2081.4542 13193.419 -13193.419
1630 1879.868 -2086.7193 -2086.7193 13355.127 -13355.127
1640 1826.467 -2088.5033 -2088.5033 12911.633 -12911.633
1650 1817.6334 -2089.7214 -2089.7214 12800.61 -12800.61
1660 1739.3346 -2085.74 -2085.74 13688.676 -13688.676
1670 1831.5946 -2087.8284 -2087.8284 13403.812 -13403.812
1680 1799.6678 -2087.8208 -2087.8208 12958.81 -12958.81
1690 1720.2712 -2082.5441 -2082.5441 13225.66 -13225.66
1700 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957
Loop time of 0.927818 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1600 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957
1610 1814.268 -2083.4268 -2083.4268 13334.882 -13334.882
1620 1783.7385 -2081.407 -2081.407 12726.614 -12726.614
1630 1752.0094 -2079.2878 -2079.2878 13287.885 -13287.885
1640 1825.112 -2084.0671 -2084.0671 13749.438 -13749.438
1650 1852.8974 -2085.8858 -2085.8858 14152.354 -14152.354
1660 1858.6193 -2086.3184 -2086.3184 14106.042 -14106.042
1670 1819.0271 -2083.789 -2083.789 14725.75 -14725.75
1680 1827.1761 -2084.4203 -2084.4203 14583.491 -14583.491
1690 1768.4107 -2080.6112 -2080.6112 14726.494 -14726.494
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
Loop time of 0.910619 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
1710 1788.2753 -2212.2868 -2212.2868 8818.5474 -8818.5474
1719 1788.2753 -2213.3084 -2213.3084 8892.0571 -8892.0571
Loop time of 0.192771 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
1710 1832.5096 -2084.8709 -2084.8709 13582.222 -13582.222
1720 1782.93 -2081.6244 -2081.6244 12602.891 -12602.891
1730 1775.1272 -2081.113 -2081.113 12828.804 -12828.804
1740 1818.9231 -2083.9854 -2083.9854 13033.888 -13033.888
1750 1826.1496 -2084.4715 -2084.4715 13536.538 -13536.538
1760 1776.0418 -2081.1877 -2081.1877 13014.673 -13014.673
1770 1772.8406 -2080.9743 -2080.9743 12403.965 -12403.965
1780 1778.0204 -2081.2873 -2081.2873 11933.309 -11933.309
1790 1754.6805 -2079.6886 -2079.6886 12748.901 -12748.901
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
Loop time of 0.913487 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
1810 1821.914 -2212.7455 -2212.7455 9085.4117 -9085.4117
1817 1821.914 -2213.304 -2213.304 9127.637 -9127.637
Loop time of 0.197032 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
1810 1832.888 -2084.7388 -2084.7388 14869.576 -14869.576
1820 1806.6214 -2083.0053 -2083.0053 14329.158 -14329.158
1830 1880.0525 -2087.8784 -2087.8784 13673.638 -13673.638
1840 1891.876 -2088.7702 -2088.7702 13560.248 -13560.248
1850 1822.4324 -2084.364 -2084.364 13689.65 -13689.65
1860 1803.7508 -2083.3041 -2083.3041 13452.566 -13452.566
1870 1781.8585 -2081.9904 -2081.9904 13204.43 -13204.43
1880 1758.4954 -2080.53 -2080.53 12688.941 -12688.941
1890 1766.494 -2081.0687 -2081.0687 13333.735 -13333.735
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
Loop time of 0.975971 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
1910 1867.2417 -2212.2808 -2212.2808 9358.7713 -9358.7713
1918 1867.2417 -2213.2492 -2213.2492 9436.8788 -9436.8788
Loop time of 0.179058 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
1910 1859.6351 -2087.2665 -2087.2665 14043.107 -14043.107
1920 1770.2343 -2081.4782 -2081.4782 13428.334 -13428.334
1930 1723.8667 -2078.4749 -2078.4749 12059.363 -12059.363
1940 1716.7834 -2077.9708 -2077.9708 11370.549 -11370.549
1950 1731.1864 -2078.79 -2078.79 11574.461 -11574.461
1960 1796.6201 -2082.9305 -2082.9305 12663.746 -12663.746
1970 1773.3257 -2081.2032 -2081.2032 13670.843 -13670.843
1980 1852.2384 -2086.2466 -2086.2466 14369.346 -14369.346
1990 1870.3277 -2087.3396 -2087.3396 15639.515 -15639.515
2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494
Loop time of 0.920351 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494
2010 1861.4149 -2212.7146 -2212.7146 9362.873 -9362.873
2017 1861.4149 -2213.2734 -2213.2734 9400.4083 -9400.4083
Loop time of 0.161563 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2000 1861.4149 -2082.3657 -2082.3657 14274.358 -14274.358
2010 1831.2986 -2080.4556 -2080.4556 14756.051 -14756.051
2020 1859.2918 -2082.4295 -2082.4295 13912.973 -13912.973
2030 1865.7779 -2083.0436 -2083.0436 13519.013 -13519.013
2040 1814.5902 -2079.9034 -2079.9034 13243.151 -13243.151
2050 1832.763 -2081.3588 -2081.3588 12475.381 -12475.381
2060 1821.2804 -2080.8725 -2080.8725 12926.71 -12926.71
2070 1799.7662 -2079.7283 -2079.7283 13346.228 -13346.228
2080 1798.1605 -2079.8851 -2079.8851 11203.462 -11203.462
2090 1788.0709 -2079.4657 -2079.4657 10582.009 -10582.009
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
Loop time of 0.900181 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
2110 1758.6297 -2211.7125 -2211.7125 8525.11 -8525.11
2118 1758.6297 -2213.235 -2213.235 8694.0911 -8694.0911
Loop time of 0.181373 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
2110 1779.7559 -2082.5887 -2082.5887 12240.989 -12240.989
2120 1759.3862 -2080.0569 -2080.0569 12240.148 -12240.148
2130 1863.3933 -2084.401 -2084.401 12709.478 -12709.478
2140 1842.6154 -2087.4201 -2087.4201 11302.478 -11302.478
2150 1714.9002 -2082.0011 -2082.0011 11284.453 -11284.453
2160 1844.529 -2085.1133 -2085.1133 12071.977 -12071.977
2170 1817.914 -2086.5044 -2086.5044 11801.558 -11801.558
2180 1780.2708 -2085.4337 -2085.4337 11792.946 -11792.946
2190 1862.9279 -2089.8433 -2089.8433 11097.493 -11097.493
2200 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381
Loop time of 0.896703 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2100 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381
2110 1744.9165 -2086.7563 -2086.7563 11230.879 -11230.879
2120 1753.8466 -2087.5557 -2087.5557 10791.792 -10791.792
2130 1724.0891 -2085.7429 -2085.7429 11051.996 -11051.996
2140 1732.5017 -2086.3652 -2086.3652 11452.772 -11452.772
2150 1775.2262 -2089.1829 -2089.1829 10740.367 -10740.367
2160 1689.4481 -2083.4547 -2083.4547 10786.784 -10786.784
2170 1705.0501 -2084.2879 -2084.2879 10244.234 -10244.234
2180 1797.351 -2090.037 -2090.037 9378.6057 -9378.6057
2190 1702.7978 -2083.3581 -2083.3581 10293.561 -10293.561
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
Loop time of 0.862608 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
2210 1728.7039 -2211.9759 -2211.9759 8365.3335 -8365.3335
2218 1728.7039 -2213.2882 -2213.2882 8486.3907 -8486.3907
Loop time of 0.206835 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
2210 1782.0701 -2087.2243 -2087.2243 11429.168 -11429.168
2220 1744.1748 -2083.7952 -2083.7952 12229.152 -12229.152
2230 1769.1904 -2084.3584 -2084.3584 12371.366 -12371.366
2240 1840.6127 -2087.8195 -2087.8195 11593.63 -11593.63
2250 1811.1768 -2084.5745 -2084.5745 11663.525 -11663.525
2260 1785.7264 -2081.617 -2081.617 12408.245 -12408.245
2270 1825.3331 -2082.9592 -2082.9592 12859.211 -12859.211
2280 1852.3907 -2083.5404 -2083.5404 11863.396 -11863.396
2290 1800.0114 -2079.0271 -2079.0271 11263.199 -11263.199
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
Loop time of 0.894073 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
2310 1800.5241 -2212.3382 -2212.3382 8893.6756 -8893.6756
2319 1800.5241 -2213.3057 -2213.3057 8978.0688 -8978.0688
Loop time of 0.18908 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
2310 1845.9726 -2080.2977 -2080.2977 11021.907 -11021.907
2320 1821.3994 -2077.9714 -2077.9714 10708.504 -10708.504
2330 1833.9572 -2078.2191 -2078.2191 12043.565 -12043.565
2340 1864.8516 -2079.7807 -2079.7807 12655.764 -12655.764
2350 1849.3181 -2078.3984 -2078.3984 13041.646 -13041.646
2360 1869.0288 -2079.4589 -2079.4589 12226.177 -12226.177
2370 1844.389 -2077.692 -2077.692 11982.553 -11982.553
2380 1819.6703 -2075.994 -2075.994 11663.362 -11663.362
2390 1874.3666 -2079.5739 -2079.5739 11455.638 -11455.638
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
Loop time of 0.855519 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
2410 1938.1832 -2212.2914 -2212.2914 9835.174 -9835.174
2418 1938.1832 -2213.2897 -2213.2897 9922.8468 -9922.8468
Loop time of 0.199836 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
2410 1830.6356 -2076.9996 -2076.9996 11456.198 -11456.198
2420 1812.2788 -2076.0596 -2076.0596 11071.939 -11071.939
2430 1820.3037 -2076.8651 -2076.8651 10471.973 -10471.973
2440 1755.562 -2072.8619 -2072.8619 10984.946 -10984.946
2450 1777.5324 -2074.526 -2074.526 11467.187 -11467.187
2460 1858.2972 -2080.0589 -2080.0589 11512.422 -11512.422
2470 1840.7125 -2079.1535 -2079.1535 12850.566 -12850.566
2480 1831.4164 -2078.8534 -2078.8534 13154.621 -13154.621
2490 1874.7179 -2082.0814 -2082.0814 12789.634 -12789.634
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
Loop time of 0.890432 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
2510 1883.018 -2212.3799 -2212.3799 9468.081 -9468.081
2519 1883.018 -2213.3057 -2213.3057 9545.3946 -9545.3946
Loop time of 0.22083 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
2510 1842.123 -2080.9921 -2080.9921 12584.315 -12584.315
2520 1839.0528 -2081.4412 -2081.4412 12069.349 -12069.349
2530 1833.9523 -2081.8194 -2081.8194 11269.223 -11269.223
2540 1789.755 -2079.6494 -2079.6494 11271 -11271
2550 1815.5867 -2082.0969 -2082.0969 10990.108 -10990.108
2560 1849.159 -2085.1016 -2085.1016 11174.692 -11174.692
2570 1779.4174 -2081.3184 -2081.3184 11317.309 -11317.309
2580 1735.8237 -2079.2032 -2079.2032 10750.403 -10750.403
2590 1737.6605 -2079.9854 -2079.9854 10148.558 -10148.558
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
Loop time of 0.869612 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
2610 1746.3111 -2212.1275 -2212.1275 8524.2257 -8524.2257
2618 1746.3111 -2213.2771 -2213.2771 8605.7753 -8605.7753
Loop time of 0.239325 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
2610 1738.3477 -2081.0933 -2081.0933 9889.9985 -9889.9985
2620 1734.7353 -2081.256 -2081.256 10910.173 -10910.173
2630 1758.6716 -2083.1526 -2083.1526 12061.393 -12061.393
2640 1805.4967 -2086.5137 -2086.5137 11990.898 -11990.898
2650 1826.2785 -2088.164 -2088.164 11525.827 -11525.827
2660 1813.9158 -2087.6686 -2087.6686 10871.082 -10871.082
2670 1759.5986 -2084.4107 -2084.4107 10404.604 -10404.604
2680 1723.2046 -2082.2894 -2082.2894 10328.836 -10328.836
2690 1715.8255 -2081.9911 -2081.9911 10757.711 -10757.711
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
Loop time of 0.901982 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
2710 1737.1938 -2212.2454 -2212.2454 8473.7099 -8473.7099
2718 1737.1938 -2213.2663 -2213.2663 8540.9402 -8540.9402
Loop time of 0.198383 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
2710 1733.7983 -2083.2737 -2083.2737 10611.674 -10611.674
2720 1813.2816 -2088.4611 -2088.4611 11347.089 -11347.089
2730 1801.9637 -2087.6437 -2087.6437 12313.911 -12313.911
2740 1752.4068 -2084.2968 -2084.2968 13342.334 -13342.334
2750 1816.5437 -2088.4018 -2088.4018 13666.553 -13666.553
2760 1860.8669 -2091.1979 -2091.1979 13192.676 -13192.676
2770 1819.0796 -2088.372 -2088.372 12084.254 -12084.254
2780 1760.2052 -2084.4429 -2084.4429 10694.87 -10694.87
2790 1703.6948 -2080.6063 -2080.6063 10741.392 -10741.392
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
Loop time of 0.914226 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
2810 1732.6339 -2212.105 -2212.105 8455.4743 -8455.4743
2817 1732.6339 -2213.255 -2213.255 8507.5073 -8507.5073
Loop time of 0.159918 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
2810 1757.5174 -2083.5476 -2083.5476 10434.673 -10434.673
2820 1689.8298 -2078.5726 -2078.5726 10596.803 -10596.803
2830 1722.2852 -2080.0012 -2080.0012 11021.033 -11021.033
2840 1842.2617 -2086.9543 -2086.9543 11718.846 -11718.846
2850 1870.9006 -2087.7326 -2087.7326 12721.231 -12721.231
2860 1787.7562 -2081.1109 -2081.1109 12579.438 -12579.438
2870 1789.7706 -2080.0443 -2080.0443 11233.481 -11233.481
2880 1882.1399 -2084.8233 -2084.8233 10563.646 -10563.646
2890 1858.6458 -2081.9833 -2081.9833 11662.842 -11662.842
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
Loop time of 0.909715 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
2910 1813.8041 -2211.4623 -2211.4623 8911.9781 -8911.9781
2920 1813.8041 -2213.2995 -2213.2995 9072.3562 -9072.3562
2921 1813.8041 -2213.3161 -2213.3161 9072.7585 -9072.7585
Loop time of 0.203321 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
2910 1860.9581 -2079.8735 -2079.8735 10644.997 -10644.997
2920 1806.1711 -2075.2749 -2075.2749 9959.4243 -9959.4243
2930 1727.6581 -2069.2228 -2069.2228 10328.597 -10328.597
2940 1772.4291 -2071.315 -2071.315 10348.141 -10348.141
2950 1854.1934 -2075.8498 -2075.8498 11330.357 -11330.357
2960 1925.6772 -2079.8404 -2079.8404 11569.691 -11569.691
2970 1866.2044 -2075.3923 -2075.3923 11223.131 -11223.131
2980 1868.3821 -2075.1798 -2075.1798 11614.694 -11614.694
2990 1919.3002 -2078.3088 -2078.3088 11849.294 -11849.294
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
Loop time of 0.920684 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
3021 1885.2496 -2213.3199 -2213.3199 9564.596 -9564.596
Loop time of 0.227642 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
Loop time of 27.0459 on 1 procs for 21 steps with 511 atoms
PRD stats:
Dephase time (%) = 3.61231 (13.3562)
Dynamics time (%) = 18.3583 (67.8783)
Quench time (%) = 3.82011 (14.1246)
Other time (%) = 0.50999 (1.88564)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 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: 13350 ave 13350 max 13350 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13350
Ave neighs/atom = 26.1252
Neighbor list builds = 96
Dangerous builds = 0

60
examples/reax/log.reax.rdx.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 1 by 1 processor grid
21 atoms
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
thermo_modify format float %15.14g
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 1.9804 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -2047.619275988 0 -2047.619275988 1411.6115250824
10 3.6258171825577 -2047.9367433504 0 -2047.7205859045 -299.36770163293
20 3.4854376918889 -2048.0660279746 0 -2047.8582394206 475.16844872588
30 2.513762558076 -2047.683194576 0 -2047.5333336021 -338.78447608844
40 3.028268504721 -2047.8909509025 0 -2047.7104170386 30.336594038058
50 1.9909740924698 -2047.6767143296 0 -2047.5580200179 -711.00590010313
60 3.021838708079 -2047.8022916612 0 -2047.6221411174 885.14836690616
70 3.7978262040119 -2048.0109711404 0 -2047.7845591701 -398.03834839448
80 3.7467426870967 -2047.9462376325 0 -2047.7228710674 225.47962269955
90 2.6678278553558 -2047.7300185672 0 -2047.5709728055 -443.0120735204
100 2.7677480003544 -2047.8631507977 0 -2047.6981481766 -203.18420056957
Loop time of 0.629187 on 1 procs for 100 steps with 21 atoms
Pair time (%) = 0.626263 (99.5354)
Neigh time (%) = 0.00102067 (0.16222)
Comm time (%) = 0.000800371 (0.127207)
Outpt time (%) = 0.000783205 (0.124479)
Other time (%) = 0.000319242 (0.0507389)
Nlocal: 21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 546 ave 546 max 546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1110 ave 1110 max 1110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1110
Ave neighs/atom = 52.8571
Neighbor list builds = 10
Dangerous builds = 0

60
examples/reax/log.reax.rdx.15Jan10.linux.4
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LAMMPS (15 Jan 2010)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 2 by 2 processor grid
21 atoms
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
thermo_modify format float %15.14g
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 2.12595 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -2047.6191029719 0 -2047.6191029719 1411.6114724835
10 3.6258172379272 -2047.9367427269 0 -2047.7205852777 -299.36778644718
20 3.4854376419866 -2048.0660273922 0 -2047.8582388412 475.16825287175
30 2.5137625652625 -2047.6831944635 0 -2047.5333334891 -338.78456568421
40 3.0282684927733 -2047.8909508852 0 -2047.7104170221 30.336594584412
50 1.9909740933409 -2047.6767142612 0 -2047.5580199495 -711.00594370155
60 3.0218388242181 -2047.8022919847 0 -2047.6221414339 885.14839638999
70 3.7978260475635 -2048.0109707079 0 -2047.7845587469 -398.03856888402
80 3.7467425574041 -2047.9462375658 0 -2047.7228710084 225.47933021877
90 2.6678278611893 -2047.7300185708 0 -2047.5709728088 -443.0121154706
100 2.7677479753722 -2047.8631507948 0 -2047.6981481752 -203.18447887411
Loop time of 1.05363 on 4 procs for 100 steps with 21 atoms
Pair time (%) = 0.816967 (77.5383)
Neigh time (%) = 0.00039196 (0.0372009)
Comm time (%) = 0.22918 (21.7514)
Outpt time (%) = 0.00660276 (0.626668)
Other time (%) = 0.00048852 (0.0463654)
Nlocal: 5.25 ave 14 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 355.5 ave 433 max 282 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 305 ave 784 max 0 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 1220
Ave neighs/atom = 58.0952
Neighbor list builds = 10
Dangerous builds = 0

77
examples/reax/log.reax.tatb.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# REAX potential for TATB system
# this run is equivalent to GRASP testtatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 1 by 1 processor grid
384 atoms
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
thermo_style custom step temp evdwl ecoul pe ke etotal press
timestep 0.0625
dump 1 all atom 25 dump.reax.tatb
dump_modify 1 scale no
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
Memory usage per processor = 6.47708 Mbytes
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
3 13.798172 -42912.254 -2080.9705 -44993.225 15.752687 -44977.472 356972.83
4 24.486471 -42924.199 -2081.2402 -45005.44 27.954986 -44977.485 361762.17
5 38.17262 -42939.494 -2081.5715 -45021.065 43.579781 -44977.486 367944.35
6 54.814793 -42958.09 -2081.9816 -45040.072 62.579322 -44977.492 375525.24
7 74.361854 -42980.094 -2082.471 -45062.565 84.89523 -44977.67 384488.11
8 96.753115 -43005.107 -2083.0271 -45088.134 110.45822 -44977.676 394820.42
9 121.91206 -43032.705 -2083.6636 -45116.369 139.18094 -44977.188 406680.23
10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39
11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.48
12 213.10176 -43134.679 -2086.0154 -45220.695 243.28768 -44977.407 447323.77
13 248.35364 -43173.885 -2086.9466 -45260.832 283.533 -44977.299 461500.69
14 285.77131 -43215.627 -2087.9519 -45303.579 326.25089 -44977.328 474776.65
15 325.13312 -43259.523 -2089.0302 -45348.554 371.1883 -44977.365 485994.64
16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8
17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
18 451.48082 -43400.279 -2092.6893 -45492.968 515.43319 -44977.535 489764.64
19 494.65084 -43448.29 -2094.0467 -45542.336 564.71825 -44977.618 473698.75
20 537.15237 -43495.483 -2095.4667 -45590.95 613.24013 -44977.71 445393.53
21 578.07544 -43540.818 -2096.9514 -45637.77 659.95998 -44977.81 403759.01
22 616.45505 -43583.188 -2098.4952 -45681.683 703.77607 -44977.907 349235.79
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64288 -44977.987 284158.55
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.29
Loop time of 8.56957 on 1 procs for 25 steps with 384 atoms
Pair time (%) = 8.4853 (99.0166)
Neigh time (%) = 0.0746338 (0.870917)
Comm time (%) = 0.00469947 (0.054839)
Outpt time (%) = 0.00239658 (0.0279662)
Other time (%) = 0.00254083 (0.0296494)
Nlocal: 384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7559 ave 7559 max 7559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 286819 ave 286819 max 286819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 286819
Ave neighs/atom = 746.924
Neighbor list builds = 5
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# REAX potential for TATB system
# this run is equivalent to GRASP testtatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 2 by 2 processor grid
384 atoms
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
thermo_style custom step temp evdwl ecoul pe ke etotal press
timestep 0.0625
dump 1 all atom 25 dump.reax.tatb
dump_modify 1 scale no
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
Memory usage per processor = 3.08409 Mbytes
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
0 0 -42896.832 -2080.6292 -44977.461 0 -44977.461 350844.92
1 1.5362502 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
3 13.798172 -42912.254 -2080.9675 -44993.222 15.752687 -44977.469 356972.83
4 24.486472 -42924.199 -2081.2355 -45005.435 27.954986 -44977.48 361762.2
5 38.17262 -42939.494 -2081.5705 -45021.065 43.579781 -44977.485 367944.29
6 54.814793 -42958.09 -2081.9869 -45040.077 62.579322 -44977.498 375525.32
7 74.361855 -42980.094 -2082.4697 -45062.564 84.89523 -44977.668 384488.1
8 96.753116 -43005.107 -2083.0268 -45088.134 110.45822 -44977.676 394820.42
9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22
10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39
11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49
12 213.10176 -43134.679 -2086.015 -45220.694 243.28768 -44977.407 447323.76
13 248.35364 -43173.885 -2086.9472 -45260.832 283.533 -44977.299 461500.69
14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65
15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64
16 366.14805 -43305.244 -2090.1792 -45395.423 418.01302 -44977.41 493592.79
17 408.43184 -43352.353 -2091.4 -45443.753 466.28631 -44977.466 495609.05
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76
20 537.15237 -43495.483 -2095.4688 -45590.952 613.24013 -44977.712 445393.41
21 578.07545 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92
22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.77
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67783 -44977.37 211816.12
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27
Loop time of 4.40076 on 4 procs for 25 steps with 384 atoms
Pair time (%) = 4.23042 (96.1294)
Neigh time (%) = 0.0155674 (0.353743)
Comm time (%) = 0.136804 (3.10864)
Outpt time (%) = 0.0154271 (0.350556)
Other time (%) = 0.00253874 (0.0576887)
Nlocal: 96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5118 ave 5118 max 5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 79731 ave 79731 max 79731 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 318924
Ave neighs/atom = 830.531
Neighbor list builds = 5
Dangerous builds = 0

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examples/rigid/log.rigid.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 processor grid
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 10 18
9 atoms in group clump2
group clump3 id <> 19 27
9 atoms in group clump3
group clump4 id <> 28 36
9 atoms in group clump4
group clump5 id <> 37 45
9 atoms in group clump5
group clump6 id <> 46 54
9 atoms in group clump6
group clump7 id <> 55 63
9 atoms in group clump7
group clump8 id <> 64 72
9 atoms in group clump8
group clump9 id <> 73 81
9 atoms in group clump9
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
9 rigid bodies with 81 atoms
# 1 chain of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 36 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 2 chains of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 37 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
dump 1 all atom 50 dump.rigid
timestep 0.0001
thermo 50
run 10000
Memory usage per processor = 1.62637 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
100 16298.442 136.66184 0 5267.653 16.444229
150 16682.606 17.490511 0 5269.4219 14.900344
200 16733.929 1.372872 0 5269.4617 14.569267
250 16738.853 -0.15252816 0 5269.4864 14.496404
300 16738.588 -0.055171335 0 5269.5002 14.496025
350 16738.492 -0.017444677 0 5269.5077 14.496446
400 16738.464 -0.0060102023 0 5269.5104 14.496618
450 16738.455 -0.0012713351 0 5269.5124 14.496701
500 16738.455 -0.00081068621 0 5269.5128 14.496709
550 16738.455 -0.00083203497 0 5269.5129 14.496707
600 16738.455 -0.00058355356 0 5269.5131 14.496709
650 16738.455 -0.00047226704 0 5269.5131 14.496708
700 16738.455 0 0 5269.5136 14.496713
750 16738.455 0 0 5269.5136 14.49671
800 16738.455 0 0 5269.5137 14.496709
850 16738.455 0 0 5269.5137 14.49671
900 16738.456 0 0 5269.5138 14.496713
950 16738.462 -0.0035323872 0 5269.5122 14.496671
1000 16738.586 -0.051135144 0 5269.5036 14.496229
1050 16737.358 0.32995057 0 5269.4981 14.525763
1100 16737.892 0.16210246 0 5269.4984 14.531983
1150 16738.703 -0.089235095 0 5269.5025 14.509899
1200 16738.466 -0.0075446243 0 5269.5096 14.510615
1250 16738.456 0 0 5269.514 14.510704
1300 16738.457 0 0 5269.5141 14.510701
1350 16738.457 0 0 5269.5141 14.510699
1400 16738.457 -0.00044736511 0 5269.5138 14.510693
1450 16738.458 -0.0010971179 0 5269.5134 14.510687
1500 16738.458 -0.00057885428 0 5269.5139 14.510698
1550 16738.457 0 0 5269.5143 14.51071
1600 16738.457 0 0 5269.5144 14.510712
1650 16738.457 0 0 5269.5144 14.510712
1700 16738.458 0 0 5269.5144 14.51071
1750 16738.458 0 0 5269.5145 14.510708
1800 16738.458 0 0 5269.5145 14.510706
1850 16738.458 0 0 5269.5146 14.510705
1900 16738.458 0 0 5269.5146 14.510706
1950 16738.465 -0.0031733615 0 5269.5134 14.510659
2000 16738.491 -0.013255268 0 5269.5117 14.510532
2050 16738.556 -0.0365811 0 5269.5087 14.51029
2100 16738.633 -0.063209659 0 5269.5065 14.510219
2150 16738.607 -0.05601761 0 5269.5055 14.510231
2200 16738.557 -0.038423032 0 5269.5072 14.510404
2250 16738.515 -0.023709918 0 5269.5088 14.510539
2300 16738.489 -0.013249035 0 5269.5111 14.510621
2350 16738.468 -0.0045563719 0 5269.5131 14.510714
2400 16738.46 -0.00052194273 0 5269.5146 14.510771
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722862e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
2800 16738.585 -0.046813448 0 5269.5076 14.511073
2850 16738.487 -0.012558719 0 5269.5111 14.510111
2900 16738.465 -0.0026252725 0 5269.514 14.510277
2950 16738.476 -0.0082220764 0 5269.512 14.510223
3000 16738.66 -0.071284779 0 5269.507 14.509758
3050 16715.332 7.2419351 0 5269.476 14.870305
3100 16653.226 26.818761 0 5269.5009 14.496764
3150 16739.351 -0.30690375 0 5269.4886 13.643904
3200 16733.238 1.6025328 0 5269.4737 12.016934
3250 16734.374 1.2554428 0 5269.4841 11.963561
3300 16732.156 1.9585967 0 5269.4893 12.234024
3350 16738.655 -0.079693236 0 5269.497 12.092757
3400 16738.543 -0.042215005 0 5269.4991 12.092809
3450 16738.591 -0.059327511 0 5269.4972 12.092536
3500 16738.759 -0.11761245 0 5269.4918 12.09203
3550 16713.405 7.846062 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663195 0 5269.4882 12.027009
3700 16738.602 -0.070934367 0 5269.4889 12.025288
3750 16737.731 0.20706557 0 5269.4927 12.061948
3800 16738.578 -0.05582043 0 5269.4965 12.035665
3850 16738.471 -0.016307928 0 5269.5024 12.035302
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
3950 16738.439 -0.0012027325 0 5269.5074 12.035461
4000 16738.436 -0.00020698452 0 5269.5075 12.035469
4050 16738.437 0 0 5269.5078 12.035454
4100 16738.437 0 0 5269.508 12.035435
4150 16738.438 0 0 5269.5081 12.035426
4200 16738.438 0 0 5269.5083 12.035432
4250 16738.439 0 0 5269.5085 12.035447
4300 16738.439 0 0 5269.5086 12.035463
4350 16738.44 0 0 5269.5087 12.035474
4400 16738.44 0 0 5269.5088 12.035478
4450 16738.44 0 0 5269.5089 12.035474
4500 16738.44 0 0 5269.509 12.035462
4550 16738.441 0 0 5269.5092 12.035449
4600 16738.441 0 0 5269.5093 12.035445
4650 16738.442 0 0 5269.5095 12.035451
4700 16738.442 0 0 5269.5096 12.03546
4750 16738.443 0 0 5269.5097 12.035465
4800 16738.443 0 0 5269.5098 12.035466
4850 16738.443 0 0 5269.51 12.035463
4900 16738.444 0 0 5269.5101 12.035456
4950 16738.444 0 0 5269.5102 12.035447
5000 16738.445 0 0 5269.5104 12.03544
5050 16738.445 0 0 5269.5105 12.035442
5100 16738.446 0 0 5269.5107 12.035455
5150 16738.446 0 0 5269.5108 12.03547
5200 16738.446 0 0 5269.5109 12.035479
5250 16738.447 0 0 5269.511 12.035479
5300 16738.447 0 0 5269.5111 12.03547
5350 16738.447 0 0 5269.5112 12.035454
5400 16738.448 0 0 5269.5113 12.035434
5450 16738.448 0 0 5269.5115 12.03542
5500 16738.449 0 0 5269.5117 12.035422
5550 16738.457 -0.0030919234 0 5269.5111 12.035383
5600 16738.51 -0.021618357 0 5269.5092 12.035106
5650 16738.622 -0.059214788 0 5269.507 12.035694
5700 16395.28 108.06942 0 5269.5463 24.369038
5750 16738.544 -0.033973429 0 5269.5077 12.011261
5800 16738.456 -0.0037013529 0 5269.5102 12.011675
5850 16738.451 0 0 5269.5123 12.011709
5900 16738.451 -0.00022115871 0 5269.5122 12.011687
5950 16738.452 -0.00024253349 0 5269.5124 12.011678
6000 16738.452 0 0 5269.5128 12.011688
6050 16738.453 0 0 5269.513 12.011702
6100 16738.453 0 0 5269.5131 12.011716
6150 16738.454 0 0 5269.5132 12.011725
6200 16738.454 0 0 5269.5133 12.011728
6250 16738.454 0 0 5269.5134 12.011723
6300 16738.455 0 0 5269.5135 12.011712
6350 16738.455 0 0 5269.5137 12.0117
6400 16738.456 0 0 5269.5138 12.011697
6450 16738.456 0 0 5269.514 12.011704
6500 16738.456 0 0 5269.5141 12.011714
6550 16738.457 0 0 5269.5142 12.011719
6600 16738.457 0 0 5269.5143 12.011718
6650 16738.458 0 0 5269.5144 12.011713
6700 16738.458 0 0 5269.5146 12.011705
6750 16738.459 0 0 5269.5147 12.011696
6800 16738.459 0 0 5269.5149 12.01169
6850 16738.46 0 0 5269.515 12.011695
6900 16738.46 0 0 5269.5152 12.01171
6950 16738.46 0 0 5269.5153 12.011726
7000 16738.461 0 0 5269.5154 12.011736
7050 16738.461 0 0 5269.5155 12.011737
7100 16738.461 0 0 5269.5155 12.011728
7150 16738.461 0 0 5269.5156 12.011712
7200 16738.462 0 0 5269.5158 12.011691
7250 16738.463 0 0 5269.516 12.011676
7300 16738.463 0 0 5269.5162 12.011677
7350 16738.464 0 0 5269.5164 12.011693
7400 16738.464 0 0 5269.5165 12.011713
7450 16738.465 0 0 5269.5166 12.011729
7500 16738.465 0 0 5269.5167 12.011736
7550 16738.465 0 0 5269.5168 12.011734
7600 16738.465 0 0 5269.5168 12.011722
7650 16738.466 0 0 5269.517 12.011704
7700 16738.466 0 0 5269.5171 12.011687
7750 16738.467 0 0 5269.5173 12.011681
7800 16738.467 0 0 5269.5175 12.011687
7850 16738.468 0 0 5269.5176 12.0117
7900 16738.468 0 0 5269.5178 12.011712
7950 16738.469 0 0 5269.5179 12.011721
8000 16738.469 0 0 5269.518 12.011724
8050 16738.469 0 0 5269.5181 12.01172
8100 16738.47 0 0 5269.5182 12.011709
8150 16738.47 0 0 5269.5183 12.0117
8200 16738.47 0 0 5269.5185 12.0117
8250 16738.471 0 0 5269.5186 12.011709
8300 16738.471 0 0 5269.5187 12.011719
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690661 0 5269.5189 12.011706
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532814 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
8700 16738.475 0 0 5269.5199 12.011715
8750 16738.475 0 0 5269.52 12.011732
8800 16738.475 0 0 5269.52 12.011743
8850 16738.476 0 0 5269.5201 12.011744
8900 16738.476 0 0 5269.5202 12.011735
8950 16738.476 0 0 5269.5203 12.011719
9000 16738.477 0 0 5269.5205 12.011698
9050 16738.477 0 0 5269.5206 12.011683
9100 16738.478 0 0 5269.5208 12.011684
9150 16738.479 0 0 5269.521 12.011701
9200 16738.479 0 0 5269.5212 12.011722
9250 16738.479 0 0 5269.5213 12.011738
9300 16738.48 0 0 5269.5214 12.011746
9350 16738.48 0 0 5269.5214 12.011744
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.0003765244 0 5269.5216 12.011692
9550 16738.493 -0.0053156161 0 5269.5203 12.011611
9600 16738.549 -0.026814371 0 5269.5163 12.011415
9650 16738.765 -0.10191524 0 5269.5092 12.011013
9700 16735.041 1.0589895 0 5269.4979 12.062708
9750 16738.013 0.13550073 0 5269.5101 11.407245
9800 16738.512 -0.011620328 0 5269.5201 11.394973
9850 16738.489 -0.00067270555 0 5269.5237 11.395098
9900 16738.489 -0.00024984581 0 5269.5242 11.395084
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.245113 on 1 procs for 10000 steps with 81 atoms
Pair time (%) = 0.0155518 (6.34475)
Neigh time (%) = 0.0417056 (17.0149)
Comm time (%) = 0.017818 (7.26929)
Outpt time (%) = 0.029613 (12.0814)
Other time (%) = 0.140424 (57.2897)
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 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
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 998
Dangerous builds = 997

306
examples/rigid/log.rigid.15Jan10.linux.4
View File

@ -1,306 +0,0 @@
LAMMPS (15 Jan 2010)
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 processor grid
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 10 18
9 atoms in group clump2
group clump3 id <> 19 27
9 atoms in group clump3
group clump4 id <> 28 36
9 atoms in group clump4
group clump5 id <> 37 45
9 atoms in group clump5
group clump6 id <> 46 54
9 atoms in group clump6
group clump7 id <> 55 63
9 atoms in group clump7
group clump8 id <> 64 72
9 atoms in group clump8
group clump9 id <> 73 81
9 atoms in group clump9
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
9 rigid bodies with 81 atoms
# 1 chain of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 36 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 2 chains of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 37 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
dump 1 all atom 50 dump.rigid
timestep 0.0001
thermo 50
run 10000
Memory usage per processor = 1.59069 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
100 16298.442 136.66184 0 5267.653 16.444229
150 16682.606 17.490511 0 5269.4219 14.900344
200 16733.929 1.372872 0 5269.4617 14.569267
250 16738.853 -0.15252816 0 5269.4864 14.496404
300 16738.588 -0.055171335 0 5269.5002 14.496025
350 16738.492 -0.017444677 0 5269.5077 14.496446
400 16738.464 -0.0060102023 0 5269.5104 14.496618
450 16738.455 -0.0012713351 0 5269.5124 14.496701
500 16738.455 -0.00081068621 0 5269.5128 14.496709
550 16738.455 -0.00083203497 0 5269.5129 14.496707
600 16738.455 -0.00058355356 0 5269.5131 14.496709
650 16738.455 -0.00047226704 0 5269.5131 14.496708
700 16738.455 0 0 5269.5136 14.496713
750 16738.455 0 0 5269.5136 14.49671
800 16738.455 0 0 5269.5137 14.496709
850 16738.455 0 0 5269.5137 14.49671
900 16738.456 0 0 5269.5138 14.496713
950 16738.462 -0.0035323872 0 5269.5122 14.496671
1000 16738.586 -0.051135144 0 5269.5036 14.496229
1050 16737.358 0.32995057 0 5269.4981 14.525763
1100 16737.892 0.16210246 0 5269.4984 14.531983
1150 16738.703 -0.089235095 0 5269.5025 14.509899
1200 16738.466 -0.0075446243 0 5269.5096 14.510615
1250 16738.456 0 0 5269.514 14.510704
1300 16738.457 0 0 5269.5141 14.510701
1350 16738.457 0 0 5269.5141 14.510699
1400 16738.457 -0.00044736511 0 5269.5138 14.510693
1450 16738.458 -0.0010971179 0 5269.5134 14.510687
1500 16738.458 -0.00057885428 0 5269.5139 14.510698
1550 16738.457 0 0 5269.5143 14.51071
1600 16738.457 0 0 5269.5144 14.510712
1650 16738.457 0 0 5269.5144 14.510712
1700 16738.458 0 0 5269.5144 14.51071
1750 16738.458 0 0 5269.5145 14.510708
1800 16738.458 0 0 5269.5145 14.510706
1850 16738.458 0 0 5269.5146 14.510705
1900 16738.458 0 0 5269.5146 14.510706
1950 16738.465 -0.0031733615 0 5269.5134 14.510659
2000 16738.491 -0.013255268 0 5269.5117 14.510532
2050 16738.556 -0.0365811 0 5269.5087 14.51029
2100 16738.633 -0.063209659 0 5269.5065 14.510219
2150 16738.607 -0.05601761 0 5269.5055 14.510231
2200 16738.557 -0.038423032 0 5269.5072 14.510404
2250 16738.515 -0.023709918 0 5269.5088 14.510539
2300 16738.489 -0.013249035 0 5269.5111 14.510621
2350 16738.468 -0.0045563719 0 5269.5131 14.510714
2400 16738.46 -0.00052194273 0 5269.5146 14.510771
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.972286e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
2800 16738.585 -0.046813448 0 5269.5076 14.511073
2850 16738.487 -0.012558719 0 5269.5111 14.510111
2900 16738.465 -0.0026252725 0 5269.514 14.510277
2950 16738.476 -0.0082220764 0 5269.512 14.510223
3000 16738.66 -0.071284779 0 5269.507 14.509758
3050 16715.332 7.2419351 0 5269.476 14.870305
3100 16653.226 26.818761 0 5269.5009 14.496764
3150 16739.351 -0.30690375 0 5269.4886 13.643904
3200 16733.238 1.6025328 0 5269.4737 12.016934
3250 16734.374 1.2554428 0 5269.4841 11.963561
3300 16732.156 1.9585967 0 5269.4893 12.234024
3350 16738.655 -0.079693236 0 5269.497 12.092757
3400 16738.543 -0.042215005 0 5269.4991 12.092809
3450 16738.591 -0.059327511 0 5269.4972 12.092536
3500 16738.759 -0.11761245 0 5269.4918 12.09203
3550 16713.405 7.846062 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663195 0 5269.4882 12.027009
3700 16738.602 -0.070934367 0 5269.4889 12.025288
3750 16737.731 0.20706557 0 5269.4927 12.061948
3800 16738.578 -0.05582043 0 5269.4965 12.035665
3850 16738.471 -0.016307928 0 5269.5024 12.035302
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
3950 16738.439 -0.0012027325 0 5269.5074 12.035461
4000 16738.436 -0.00020698452 0 5269.5075 12.035469
4050 16738.437 0 0 5269.5078 12.035454
4100 16738.437 0 0 5269.508 12.035435
4150 16738.438 0 0 5269.5081 12.035426
4200 16738.438 0 0 5269.5083 12.035432
4250 16738.439 0 0 5269.5085 12.035447
4300 16738.439 0 0 5269.5086 12.035463
4350 16738.44 0 0 5269.5087 12.035474
4400 16738.44 0 0 5269.5088 12.035478
4450 16738.44 0 0 5269.5089 12.035474
4500 16738.44 0 0 5269.509 12.035462
4550 16738.441 0 0 5269.5092 12.035449
4600 16738.441 0 0 5269.5093 12.035445
4650 16738.442 0 0 5269.5095 12.035451
4700 16738.442 0 0 5269.5096 12.03546
4750 16738.443 0 0 5269.5097 12.035465
4800 16738.443 0 0 5269.5098 12.035466
4850 16738.443 0 0 5269.51 12.035463
4900 16738.444 0 0 5269.5101 12.035456
4950 16738.444 0 0 5269.5102 12.035447
5000 16738.445 0 0 5269.5104 12.03544
5050 16738.445 0 0 5269.5105 12.035442
5100 16738.446 0 0 5269.5107 12.035455
5150 16738.446 0 0 5269.5108 12.03547
5200 16738.446 0 0 5269.5109 12.035479
5250 16738.447 0 0 5269.511 12.035479
5300 16738.447 0 0 5269.5111 12.03547
5350 16738.447 0 0 5269.5112 12.035454
5400 16738.448 0 0 5269.5113 12.035434
5450 16738.448 0 0 5269.5115 12.03542
5500 16738.449 0 0 5269.5117 12.035422
5550 16738.457 -0.0030919234 0 5269.5111 12.035383
5600 16738.51 -0.021618357 0 5269.5092 12.035106
5650 16738.622 -0.059214788 0 5269.507 12.035694
5700 16395.28 108.06942 0 5269.5463 24.369038
5750 16738.544 -0.033973429 0 5269.5077 12.011261
5800 16738.456 -0.0037013529 0 5269.5102 12.011675
5850 16738.451 0 0 5269.5123 12.011709
5900 16738.451 -0.00022115871 0 5269.5122 12.011687
5950 16738.452 -0.00024253349 0 5269.5124 12.011678
6000 16738.452 0 0 5269.5128 12.011688
6050 16738.453 0 0 5269.513 12.011702
6100 16738.453 0 0 5269.5131 12.011716
6150 16738.454 0 0 5269.5132 12.011725
6200 16738.454 0 0 5269.5133 12.011728
6250 16738.454 0 0 5269.5134 12.011723
6300 16738.455 0 0 5269.5135 12.011712
6350 16738.455 0 0 5269.5137 12.0117
6400 16738.456 0 0 5269.5138 12.011697
6450 16738.456 0 0 5269.514 12.011704
6500 16738.456 0 0 5269.5141 12.011714
6550 16738.457 0 0 5269.5142 12.011719
6600 16738.457 0 0 5269.5143 12.011718
6650 16738.458 0 0 5269.5144 12.011713
6700 16738.458 0 0 5269.5146 12.011705
6750 16738.459 0 0 5269.5147 12.011696
6800 16738.459 0 0 5269.5149 12.01169
6850 16738.46 0 0 5269.515 12.011695
6900 16738.46 0 0 5269.5152 12.01171
6950 16738.46 0 0 5269.5153 12.011726
7000 16738.461 0 0 5269.5154 12.011736
7050 16738.461 0 0 5269.5155 12.011737
7100 16738.461 0 0 5269.5155 12.011728
7150 16738.461 0 0 5269.5156 12.011712
7200 16738.462 0 0 5269.5158 12.011691
7250 16738.463 0 0 5269.516 12.011676
7300 16738.463 0 0 5269.5162 12.011677
7350 16738.464 0 0 5269.5164 12.011693
7400 16738.464 0 0 5269.5165 12.011713
7450 16738.465 0 0 5269.5166 12.011729
7500 16738.465 0 0 5269.5167 12.011736
7550 16738.465 0 0 5269.5168 12.011734
7600 16738.465 0 0 5269.5168 12.011722
7650 16738.466 0 0 5269.517 12.011704
7700 16738.466 0 0 5269.5171 12.011687
7750 16738.467 0 0 5269.5173 12.011681
7800 16738.467 0 0 5269.5175 12.011687
7850 16738.468 0 0 5269.5176 12.0117
7900 16738.468 0 0 5269.5178 12.011712
7950 16738.469 0 0 5269.5179 12.011721
8000 16738.469 0 0 5269.518 12.011724
8050 16738.469 0 0 5269.5181 12.01172
8100 16738.47 0 0 5269.5182 12.011709
8150 16738.47 0 0 5269.5183 12.0117
8200 16738.47 0 0 5269.5185 12.0117
8250 16738.471 0 0 5269.5186 12.011709
8300 16738.471 0 0 5269.5187 12.011719
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690662 0 5269.5189 12.011706
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
8700 16738.475 0 0 5269.5199 12.011715
8750 16738.475 0 0 5269.52 12.011732
8800 16738.475 0 0 5269.52 12.011743
8850 16738.476 0 0 5269.5201 12.011744
8900 16738.476 0 0 5269.5202 12.011735
8950 16738.476 0 0 5269.5203 12.011719
9000 16738.477 0 0 5269.5205 12.011698
9050 16738.477 0 0 5269.5206 12.011683
9100 16738.478 0 0 5269.5208 12.011684
9150 16738.479 0 0 5269.521 12.011701
9200 16738.479 0 0 5269.5212 12.011722
9250 16738.479 0 0 5269.5213 12.011738
9300 16738.48 0 0 5269.5214 12.011746
9350 16738.48 0 0 5269.5214 12.011744
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.0003765244 0 5269.5216 12.011692
9550 16738.493 -0.0053156161 0 5269.5203 12.011611
9600 16738.549 -0.026814371 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589893 0 5269.4979 12.062708
9750 16738.013 0.13550079 0 5269.5101 11.407245
9800 16738.512 -0.011620328 0 5269.5201 11.394973
9850 16738.489 -0.00067270553 0 5269.5237 11.395098
9900 16738.489 -0.00024984578 0 5269.5242 11.395084
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 3.76413 on 4 procs for 10000 steps with 81 atoms
Pair time (%) = 0.00836694 (0.222281)
Neigh time (%) = 0.0187159 (0.497216)
Comm time (%) = 2.75211 (73.1141)
Outpt time (%) = 0.140274 (3.7266)
Other time (%) = 0.844661 (22.4398)
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 998
Dangerous builds = 997

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LAMMPS (15 Jan 2010)
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 processor grid
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 36 45
10 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
1 clusters, 9 bodies, 8 joints, 81 atoms
# 2 chains of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 37 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
dump 1 all atom 50 dump.rigid
timestep 0.0001
thermo 50
run 10000
Memory usage per processor = 1.70328 Mbytes
Step Temp E_pair E_mol TotEng Press
0 217.7783 3430.3907 0 3466.6871 -2.7403788
50 13679.637 1404.2468 0 3684.1863 12.446066
100 16777.225 888.87665 0 3685.0808 -31.828677
150 19595.365 418.45042 0 3684.3446 40.709078
200 18524.188 596.47273 0 3683.8375 -0.8159371
250 21015.789 180.96521 0 3683.5967 -10.042469
300 20785.513 219.25314 0 3683.5053 2.6452719
350 21072.46 171.2554 0 3683.3321 7.0609024
400 19956.414 356.36381 0 3682.4328 19.320259
450 20724.42 227.73284 0 3681.8028 8.1259249
500 20152.578 322.71466 0 3681.4777 5.4929878
550 20017.022 345.29701 0 3681.4673 5.4661666
600 17897.743 698.72196 0 3681.6791 3.2854742
650 17297.758 796.60256 0 3679.5623 15.191113
700 18581.934 584.29715 0 3681.2861 5.1588289
750 21774.158 52.821062 0 3681.8474 -10.775664
800 21604.055 81.188546 0 3681.8644 -3.2045742
850 17821.483 711.53827 0 3681.7854 7.4384279
900 21033.292 175.98127 0 3681.5299 -16.345167
950 20968.166 186.59847 0 3681.2929 -2.330456
1000 20490.66 266.19375 0 3681.3037 11.787982
1050 20222.396 310.94072 0 3681.34 -8.3459539
1100 21321.687 127.61533 0 3681.2299 -1.2184716
1150 20849.582 206.01696 0 3680.9472 -0.86699128
1200 21815.003 45.317411 0 3681.1512 1.5988314
1250 18655.437 572.41453 0 3681.654 10.06408
1300 20780.781 217.3651 0 3680.8286 6.0538613
1350 20558.971 254.36486 0 3680.8601 -3.6773909
1400 21485.029 99.812878 0 3680.6511 -16.185476
1450 21771.107 52.15963 0 3680.6775 -2.4756665
1500 21520.949 93.503894 0 3680.3286 2.1023576
1550 21351.418 121.68135 0 3680.2511 5.515991
1600 20778.805 216.92184 0 3680.0559 15.089195
1650 21477.637 100.21861 0 3679.8247 -1.1045435
1700 18501.333 596.48019 0 3680.0357 -15.679753
1750 18563.639 587.34833 0 3681.2882 33.532275
1800 19110.179 494.82437 0 3679.8543 18.024066
1850 21364.184 119.23664 0 3679.9339 2.5290486
1900 20146.607 322.15196 0 3679.9197 5.7315448
1950 20692.671 231.25334 0 3680.0319 4.297781
2000 20943.905 189.11203 0 3679.7629 -22.644315
2050 19667.921 401.85257 0 3679.8394 3.6245116
2100 20280.245 299.79467 0 3679.8355 7.4805416
2150 19181.426 483.59356 0 3680.498 22.628517
2200 21300.763 130.60419 0 3680.7314 4.7084861
2250 20485.71 266.8445 0 3681.1294 -8.6528765
2300 18650.247 572.72596 0 3681.1005 -5.2588622
2350 21514.872 95.389358 0 3681.2014 -9.3766026
2400 21464.017 103.93919 0 3681.2753 -29.502923
2450 20104.665 331.50772 0 3682.2852 35.530505
2500 20768.699 220.94747 0 3682.3974 -12.382718
2550 20474.476 269.8309 0 3682.2435 -22.601282
2600 21462.922 105.12338 0 3682.2771 -10.137895
2650 20938.842 192.54497 0 3682.3519 4.976155
2700 18604.089 582.03799 0 3682.7195 21.990828
2750 21184.248 151.46203 0 3682.17 -8.6423554
2800 21525.385 94.582968 0 3682.1471 -6.4679832
2850 18614.698 579.55541 0 3682.005 16.879889
2900 20766.017 220.9412 0 3681.944 6.0675076
2950 20866.735 204.22266 0 3682.0118 5.5391341
3000 17825.523 711.72832 0 3682.6489 45.323056
3050 19727.886 394.01838 0 3681.9994 4.5396273
3100 20185.832 317.79283 0 3682.0982 10.108668
3150 21019.791 178.6322 0 3681.9308 10.003636
3200 21229.953 143.56002 0 3681.8855 -0.97434809
3250 20473.122 268.51787 0 3680.7049 12.55376
3300 18333.322 626.87453 0 3682.4283 15.355535
3350 21238.336 142.36604 0 3682.0886 2.0657689
3400 20490.484 267.03278 0 3682.1135 8.3788197
3450 21803.945 47.977663 0 3681.9685 -6.1929877
3500 21384.982 117.59875 0 3681.7624 -7.2450054
3550 20222.68 311.28304 0 3681.7296 -3.1364401
3600 20112.252 329.6107 0 3681.6527 -5.0793671
3650 20898.22 198.595 0 3681.6317 -3.775415
3700 20858.376 205.14765 0 3681.5437 -9.4089654
3750 20526.641 260.59348 0 3681.7004 5.4684308
3800 21837.985 42.007027 0 3681.6712 -1.7663833
3850 21335.494 125.67642 0 3681.5922 2.6761702
3900 21247.57 140.25459 0 3681.5162 2.1569887
3950 21245.295 140.54255 0 3681.4251 -7.2422669
4000 19821.285 377.16323 0 3680.7107 19.498099
4050 20562.418 254.40154 0 3681.4711 -0.79137705
4100 21660.173 71.484017 0 3681.5129 -2.3230116
4150 20877.277 201.73878 0 3681.285 -1.8378576
4200 20001.727 347.88922 0 3681.5103 8.3916263
4250 19702.902 397.65875 0 3681.4757 -1.9350489
4300 19454.252 439.11247 0 3681.4879 -1.9841374
4350 20692.117 232.81882 0 3681.505 -14.984472
4400 20922.502 194.60156 0 3681.6853 -11.095981
4450 20893.237 199.41826 0 3681.6244 2.1831997
4500 20993.824 182.65736 0 3681.628 3.7732572
4550 21455.967 105.74866 0 3681.7431 -7.4932348
4600 19614.5 412.18443 0 3681.2678 21.302681
4650 19008.999 510.90971 0 3679.0761 22.632779
4700 19224.389 477.66417 0 3681.7289 -6.8321263
4750 21613.384 79.409006 0 3681.6396 -19.859198
4800 19380.2 451.43705 0 3681.4704 -17.129364
4850 20993.765 182.59217 0 3681.553 1.4371711
4900 21655.482 72.513204 0 3681.7602 -2.5527408
4950 20839.282 208.00786 0 3681.2216 5.9621819
5000 17226.994 812.16817 0 3683.3338 28.814125
5050 21717.705 62.311486 0 3681.929 1.6956893
5100 20602.289 248.36863 0 3682.0835 4.1483126
5150 21797.82 49.19253 0 3682.1625 -3.4289865
5200 18298.414 632.25032 0 3681.986 -19.265493
5250 20248.158 308.20145 0 3682.8944 14.602762
5300 20972.698 186.36037 0 3681.8101 -8.6993727
5350 21102.468 164.56032 0 3681.6384 -7.0987424
5400 20129.504 326.77381 0 3681.6912 2.320202
5450 20566.266 253.87432 0 3681.5853 1.6926503
5500 19721.771 393.62796 0 3680.5898 12.133857
5550 21250.043 139.54862 0 3681.2225 6.9561993
5600 16967.617 852.54859 0 3680.4848 -25.517774
5650 19189.88 482.00564 0 3680.3189 -16.034814
5700 19890.322 365.71578 0 3680.7694 7.6081957
5750 21837.921 41.379798 0 3681.0334 -8.8104668
5800 19966.877 352.9918 0 3680.8046 -17.501443
5850 21340.404 124.32071 0 3681.0548 2.0852534
5900 19699.785 397.85488 0 3681.1524 -33.252713
5950 19951.875 355.96621 0 3681.2788 24.287127
6000 20299.079 297.91614 0 3681.0961 -7.690864
6050 20455.903 271.54434 0 3680.8615 -7.7191717
6100 18209.344 646.12398 0 3681.0147 4.2591925
6150 19003.116 513.93507 0 3681.1211 25.199363
6200 19092.196 499.31769 0 3681.3504 -7.2453763
6250 21493.607 99.104496 0 3681.3724 -9.6918574
6300 21398.382 114.90484 0 3681.3018 -9.5907179
6350 19536.848 425.1853 0 3681.3266 -0.075583281
6400 20187.06 316.55732 0 3681.0673 13.616466
6450 19039.844 508.39462 0 3681.7019 5.4465994
6500 21496.827 98.619361 0 3681.4239 -3.0009932
6550 20245.402 306.20084 0 3680.4345 -7.6269585
6600 19876.072 368.12715 0 3680.8058 -6.6413512
6650 19099.199 496.90345 0 3680.1033 -10.675835
6700 18634.236 575.67327 0 3681.3792 -4.23727
6750 20031.593 342.71234 0 3681.3112 3.3339764
6800 18030.421 677.12532 0 3682.1954 42.41686
6850 21231.916 143.11122 0 3681.7639 -1.8329912
6900 16242.679 974.55951 0 3681.6727 -11.846744
6950 20597.631 248.50119 0 3681.4397 -2.7964013
7000 21103.311 164.71254 0 3681.9311 -5.9226764
7050 21302.72 131.38471 0 3681.838 -4.768566
7100 20719.885 228.60537 0 3681.9196 -13.882147
7150 20630.971 243.69039 0 3682.1855 -9.4793803
7200 21221.373 145.54505 0 3682.4405 3.880351
7250 21463.605 105.36495 0 3682.6324 2.3885695
7300 20393.407 283.06008 0 3681.9612 -12.506527
7350 19276.396 470.18406 0 3682.9167 -15.721872
7400 19965.259 355.30365 0 3682.8468 -6.5093643
7450 21758.776 56.39313 0 3682.8558 -2.4087306
7500 18730.831 560.92042 0 3682.7256 12.265908
7550 16772.528 888.51267 0 3683.934 29.839598
7600 21291.135 133.67324 0 3682.1957 0.89792099
7650 21799.811 49.225918 0 3682.5278 -5.9719636
7700 19945.016 358.21938 0 3682.3888 8.7440045
7750 20384.65 284.74003 0 3682.1816 7.7373293
7800 19582.443 418.37792 0 3682.1185 -4.1644066
7850 14191.822 1319.5888 0 3684.8925 2.7800485
7900 18460.49 605.93446 0 3682.6828 7.5234716
7950 19597.324 416.77504 0 3682.9957 -6.2934294
8000 21379.527 119.57795 0 3682.8324 2.9945719
8050 20845.204 208.53073 0 3682.7315 11.803821
8100 20251.386 307.73452 0 3682.9655 15.843155
8150 21003.36 182.75246 0 3683.3125 -5.7997823
8200 21236.175 143.88659 0 3683.249 -14.554141
8250 21127.077 161.6893 0 3682.8688 -4.5927234
8300 20219.131 313.51628 0 3683.3715 14.242385
8350 20283.932 303.55207 0 3684.2074 -1.0993016
8400 14379.962 1293.7805 0 3690.4408 76.614411
8450 20300.189 301.17351 0 3684.5384 -2.4690083
8500 20579.084 254.12289 0 3683.9702 -20.149749
8550 21099.34 167.40895 0 3683.9655 -8.7010972
8600 20662.241 240.11903 0 3683.8258 -7.5491117
8650 17850.556 707.68966 0 3682.7823 5.191887
8700 21527.425 96.360941 0 3684.265 -4.4795025
8750 19108.88 499.55585 0 3684.3691 -25.029331
8800 20508.711 266.32471 0 3684.4432 -11.768125
8850 20772.896 222.58739 0 3684.7368 2.9908751
8900 20160.349 324.86092 0 3684.9191 1.3920937
8950 20625.281 247.14594 0 3684.6928 -10.340683
9000 19648.597 409.8598 0 3684.626 -6.9026217
9050 21138.794 161.58999 0 3684.7223 0.69075401
9100 19446.257 442.788 0 3683.8308 10.463021
9150 19856.946 374.97075 0 3684.4617 3.4489797
9200 21609.99 82.834331 0 3684.4994 -3.1512038
9250 21557.779 91.498069 0 3684.4612 -5.6782444
9300 19582.322 420.85016 0 3684.5705 4.8140283
9350 19640.93 410.65326 0 3684.1416 -8.6377626
9400 21499.59 101.02245 0 3684.2874 2.610297
9450 18667.988 572.86378 0 3684.1951 12.532751
9500 16798.714 883.82086 0 3683.6065 6.9797935
9550 21089.694 168.9538 0 3683.9028 -1.7183692
9600 18288.694 635.7684 0 3683.8841 29.450626
9650 20150.345 325.44073 0 3683.8316 -1.8201405
9700 21855.775 41.738359 0 3684.3675 -11.533088
9750 21588.199 86.347678 0 3684.3808 1.2334285
9800 20899.439 200.13257 0 3683.3724 2.7674597
9850 20833.4 212.12955 0 3684.3628 -17.341767
9900 18911.197 532.51433 0 3684.3806 4.5867368
9950 17823.874 713.96562 0 3684.6112 17.586616
10000 18547.184 593.7475 0 3684.9448 18.289264
Loop time of 7.188 on 1 procs for 10000 steps with 81 atoms
Pair time (%) = 0.270555 (3.76398)
Neigh time (%) = 0.127232 (1.77006)
Comm time (%) = 0.0177963 (0.247583)
Outpt time (%) = 0.0308633 (0.429372)
Other time (%) = 6.74156 (93.789)
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 78 ave 78 max 78 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1117 ave 1117 max 1117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1117
Ave neighs/atom = 13.7901
Neighbor list builds = 991
Dangerous builds = 927

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LAMMPS (15 Jan 2010)
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 processor grid
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 36 45
10 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
1 clusters, 9 bodies, 8 joints, 81 atoms
# 2 chains of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 37 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
dump 1 all atom 50 dump.rigid
timestep 0.0001
thermo 50
run 10000
Memory usage per processor = 1.66715 Mbytes
Step Temp E_pair E_mol TotEng Press
0 217.7783 3430.3907 0 3466.6871 -2.7403788
50 13679.637 1404.2468 0 3684.1863 12.446066
100 16777.225 888.87665 0 3685.0808 -31.828677
150 19595.365 418.45042 0 3684.3446 40.709078
200 18524.188 596.47273 0 3683.8375 -0.8159371
250 21015.789 180.96521 0 3683.5967 -10.042469
300 20785.513 219.25314 0 3683.5053 2.6452719
350 21072.46 171.2554 0 3683.3321 7.0609024
400 19956.414 356.36381 0 3682.4328 19.320259
450 20724.42 227.73284 0 3681.8028 8.1259249
500 20152.578 322.71466 0 3681.4777 5.4929878
550 20017.022 345.29701 0 3681.4673 5.4661666
600 17897.743 698.72196 0 3681.6791 3.2854742
650 17297.758 796.60256 0 3679.5623 15.191113
700 18581.934 584.29715 0 3681.2861 5.1588289
750 21774.158 52.821062 0 3681.8474 -10.775664
800 21604.055 81.188546 0 3681.8644 -3.2045743
850 17821.483 711.53827 0 3681.7854 7.4384277
900 21033.292 175.98127 0 3681.5299 -16.345167
950 20968.166 186.59847 0 3681.2929 -2.330456
1000 20490.66 266.19375 0 3681.3037 11.787983
1050 20222.396 310.94072 0 3681.34 -8.3459539
1100 21321.687 127.61533 0 3681.2299 -1.2184717
1150 20849.582 206.01695 0 3680.9472 -0.86699149
1200 21815.003 45.317414 0 3681.1512 1.5988314
1250 18655.437 572.41453 0 3681.654 10.064078
1300 20780.781 217.36506 0 3680.8286 6.0538614
1350 20558.971 254.36483 0 3680.8601 -3.6773949
1400 21485.029 99.812918 0 3680.6511 -16.185473
1450 21771.107 52.159612 0 3680.6775 -2.4756672
1500 21520.948 93.503927 0 3680.3286 2.1023576
1550 21351.418 121.68136 0 3680.2511 5.5159944
1600 20778.805 216.92178 0 3680.0559 15.089189
1650 21477.638 100.21835 0 3679.8247 -1.104575
1700 18501.339 596.47914 0 3680.0357 -15.67968
1750 18563.643 587.34778 0 3681.2882 33.532208
1800 19110.185 494.82346 0 3679.8543 18.024046
1850 21364.19 119.23551 0 3679.9339 2.5291101
1900 20146.625 322.14891 0 3679.9197 5.7313338
1950 20692.673 231.25313 0 3680.0319 4.2977799
2000 20943.903 189.11247 0 3679.7629 -22.64511
2050 19668.052 401.8307 0 3679.8394 3.6251977
2100 20280.44 299.76202 0 3679.8353 7.4807951
2150 19181.861 483.52185 0 3680.4987 22.620622
2200 21300.172 130.70342 0 3680.7322 4.7102443
2250 20486.913 266.64442 0 3681.1299 -8.6458457
2300 18653.027 572.26391 0 3681.1018 -5.2635159
2350 21513.552 95.610092 0 3681.2021 -9.3625621
2400 21466.226 103.5721 0 3681.2765 -29.560111
2450 20100.224 332.25127 0 3682.2886 35.738713
2500 20764.495 221.65088 0 3682.4001 -12.466719
2550 20436.558 276.16697 0 3682.2599 -22.417896
2600 21466.421 104.54383 0 3682.2806 -10.079734
2650 20818.841 212.55486 0 3682.3617 5.1296424
2700 18566.09 588.30634 0 3682.6546 22.284023
2750 20785.598 217.95478 0 3682.2211 -8.0249122
2800 21039.895 175.54429 0 3682.1935 -7.0764191
2850 16833.765 876.81641 0 3682.4439 33.045984
2900 19316.915 462.65845 0 3682.1443 7.9387523
2950 20539.995 258.69676 0 3682.0292 2.0068501
3000 20618.521 245.74832 0 3682.1685 -0.17465964
3050 18676.2 569.7615 0 3682.4615 -6.5647966
3100 19275.207 469.35107 0 3681.8856 -2.0438241
3150 18546.545 590.9925 0 3682.0833 11.076497
3200 20537.777 259.07579 0 3682.0386 10.619919
3250 20457.361 272.79279 0 3682.353 -0.51808338
3300 19938.928 359.03731 0 3682.192 -4.3702356
3350 21653.021 73.366978 0 3682.2037 -0.64700807
3400 20502.085 264.91433 0 3681.9285 -9.0284947
3450 19964.063 354.66015 0 3682.0041 11.708182
3500 19749.771 389.98871 0 3681.6172 4.3404985
3550 20150.491 323.69184 0 3682.1071 -1.1274774
3600 21129.281 160.46162 0 3682.0085 -7.7325499
3650 21213.734 146.18403 0 3681.8063 -4.9238973
3700 21054.384 172.69517 0 3681.7591 2.9949051
3750 21130.694 159.46294 0 3681.2452 -4.5868816
3800 21388.933 117.05872 0 3681.881 -9.9552464
3850 21389.666 116.87246 0 3681.8167 -3.1666659
3900 19786.081 383.85693 0 3681.5371 -0.46202464
3950 20326.368 294.364 0 3682.092 10.249119
4000 21346.923 124.20853 0 3682.029 1.6690854
4050 21079.676 168.99963 0 3682.279 -9.4593928
4100 21363.847 121.88561 0 3682.5267 -3.4424161
4150 19183.8 484.96147 0 3682.2615 5.2890083
4200 20791.738 217.24966 0 3682.5393 1.6610313
4250 17934.932 693.16127 0 3682.3166 21.873883
4300 19100.574 498.18729 0 3681.6163 21.532237
4350 19413.018 446.7793 0 3682.2823 -4.2704314
4400 17789.211 718.33426 0 3683.2027 1.0379415
4450 20026.629 345.43781 0 3683.2093 4.4263168
4500 21214.613 147.74957 0 3683.5185 -10.125688
4550 17453.453 775.3037 0 3684.2125 19.510346
4600 21160.696 156.77399 0 3683.5566 -10.636755
4650 21050.559 175.09442 0 3683.5209 -19.428387
4700 21061.479 173.26537 0 3683.5119 -20.275579
4750 17355.204 790.87199 0 3683.4059 20.610078
4800 19915.606 364.53225 0 3683.7999 3.6606859
4850 19075.265 504.50956 0 3683.7203 8.2624176
4900 20398.346 284.20642 0 3683.9308 -17.640173
4950 21455.333 107.74714 0 3683.636 -1.4815448
5000 21803.806 49.676765 0 3683.6444 -1.9327346
5050 21270.151 138.50256 0 3683.5277 3.6741411
5100 21344.115 126.08528 0 3683.4379 3.8214176
5150 19851.636 374.97428 0 3683.5803 8.4959073
5200 21269.861 138.55429 0 3683.5311 -10.046801
5250 20122.191 329.4988 0 3683.1973 7.9973529
5300 20629.403 245.02266 0 3683.2566 11.224167
5350 17486.113 770.10951 0 3684.4617 19.232203
5400 20539.122 260.42053 0 3683.6075 5.724931
5450 21051.992 175.02291 0 3683.6882 -15.710252
5500 20572.816 254.78624 0 3683.5889 -16.748213
5550 21085.555 169.5693 0 3683.8284 -13.545513
5600 18645.009 576.79786 0 3684.2993 -7.359725
5650 17932.73 695.1821 0 3683.9704 18.841602
5700 19546.079 426.25178 0 3683.9315 -20.621489
5750 21575.582 88.089167 0 3684.0196 -5.2988961
5800 20032.517 345.33849 0 3684.0913 12.407223
5850 19069.621 505.21294 0 3683.483 10.367615
5900 20357.783 290.8963 0 3683.8602 11.460709
5950 18522.82 597.06926 0 3684.2059 1.862711
6000 19770.703 388.63596 0 3683.7531 -0.62125248
6050 20623.177 247.07831 0 3684.2744 9.4434999
6100 21371.961 122.34719 0 3684.3407 -4.5620096
6150 19718.833 397.95819 0 3684.4303 -4.6370712
6200 18974.167 522.06882 0 3684.43 -10.000411
6250 20513.505 265.51966 0 3684.4372 2.1426034
6300 18878.388 538.07714 0 3684.4752 -3.1510397
6350 19906.24 365.06588 0 3682.7725 17.634509
6400 19234.003 479.1683 0 3684.8354 -6.8421851
6450 19480.068 438.53752 0 3685.2155 -16.330551
6500 21488.068 103.90497 0 3685.2496 -1.1499613
6550 19704.115 401.37601 0 3685.3952 4.8407704
6600 16160.554 992.86664 0 3686.2924 39.944615
6650 18144.619 661.35803 0 3685.4612 -6.9898339
6700 20301.647 301.90959 0 3685.5174 -7.6049367
6750 18885.038 538.448 0 3685.9543 -3.076798
6800 19503.855 435.38872 0 3686.0313 -2.2485025
6850 19385.64 454.91989 0 3685.86 -0.0759232
6900 20856.736 209.45465 0 3685.5774 -8.1212742
6950 21716.629 66.118907 0 3685.5571 -9.1550128
7000 18468.583 608.57701 0 3686.6741 3.8034064
7050 17634.381 747.04592 0 3686.1094 -9.5418161
7100 17671.756 741.96232 0 3687.255 22.917025
7150 18939.806 529.7642 0 3686.3986 -1.7348736
7200 20103.862 334.46887 0 3685.1125 0.34212898
7250 20172.71 324.53739 0 3686.6557 0.28140655
7300 21392.036 120.70631 0 3686.0457 -15.765626
7350 16726.998 898.9567 0 3686.7896 0.43542251
7400 21373.039 124.30972 0 3686.4829 1.8080855
7450 18367.86 625.13687 0 3686.4468 15.850153
7500 21174.781 157.23552 0 3686.3656 -5.2377101
7550 21208.96 151.16226 0 3685.989 -3.5986807
7600 17765.788 724.95333 0 3685.918 3.3435356
7650 21479.236 106.00709 0 3685.8797 5.732363
7700 20405.328 285.33441 0 3686.2224 5.828716
7750 17449.335 778.04936 0 3686.2718 23.475442
7800 18030.088 680.18419 0 3685.1989 -4.4005429
7850 18570.223 591.01494 0 3686.0522 6.655923
7900 19743.667 395.73146 0 3686.3427 1.0995739
7950 17309.575 802.50065 0 3687.4298 -46.431929
8000 19672.052 405.90454 0 3684.5799 -5.457018
8050 19110.55 501.79127 0 3686.8829 5.6863626
8100 21119.314 165.69583 0 3685.5814 6.3942847
8150 20528.471 264.51363 0 3685.9254 1.8258403
8200 19553.161 427.00121 0 3685.8614 -2.1148285
8250 18892.698 537.91423 0 3686.6972 4.3847822
8300 21559.093 92.988331 0 3686.1706 -2.1441266
8350 20011.866 350.65095 0 3685.9619 1.2954833
8400 20784.827 222.10359 0 3686.2415 6.2853985
8450 21868.691 41.95956 0 3686.7413 -21.73077
8500 20400.247 288.08029 0 3688.1214 3.1558853
8550 21230.347 149.36743 0 3687.7586 -3.6975876
8600 20770.116 225.65263 0 3687.3387 3.7091985
8650 20453.778 280.33113 0 3689.2941 -7.6434625
8700 18802.607 553.564 0 3687.3318 20.945278
8750 21421.573 119.26157 0 3689.5238 -0.27999108
8800 17467.218 778.1177 0 3689.3207 6.9874055
8850 20064.486 345.29943 0 3689.3804 4.8733067
8900 20361.162 295.58384 0 3689.1108 -3.6494355
8950 19182.708 492.1496 0 3689.2676 -18.578745
9000 19614.169 420.49878 0 3689.5269 2.0109712
9050 20297.654 306.61685 0 3689.5592 -7.5845308
9100 17728.861 734.75303 0 3689.5631 6.992158
9150 19368.182 461.99664 0 3690.027 -1.3316402
9200 20124.551 335.66705 0 3689.7588 9.5476072
9250 20651.629 247.34676 0 3689.2849 1.8792858
9300 21089.973 174.47538 0 3689.4709 2.2075541
9350 21398.505 122.65289 0 3689.0704 1.065375
9400 19641.531 415.86361 0 3689.4521 8.7608941
9450 20178.988 326.61553 0 3689.7802 6.5896652
9500 21322.2 136.29143 0 3689.9915 -0.72654013
9550 20837.756 217.39769 0 3690.357 7.6997212
9600 20075.558 344.63892 0 3690.5652 10.473357
9650 21416.489 121.1964 0 3690.6112 -3.8331485
9700 21529.069 102.81269 0 3690.9908 -2.7482273
9750 21069.024 179.64368 0 3691.1476 -0.2994866
9800 20960.595 197.81453 0 3691.247 -7.1909854
9850 18883.265 543.68016 0 3690.891 -5.8186477
9900 20366.727 296.67851 0 3691.1331 -5.1227088
9950 21816.937 54.938291 0 3691.0944 -6.4660984
10000 21202.37 156.85546 0 3690.5838 -8.323298
Loop time of 11.1337 on 4 procs for 10000 steps with 81 atoms
Pair time (%) = 0.0890721 (0.800021)
Neigh time (%) = 0.0443236 (0.398102)
Comm time (%) = 3.04706 (27.3679)
Outpt time (%) = 0.1393 (1.25116)
Other time (%) = 7.81396 (70.1828)
Nlocal: 20.25 ave 81 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 33.25 ave 82 max 0 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 219.5 ave 878 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 878
Ave neighs/atom = 10.8395
Neighbor list builds = 993
Dangerous builds = 949

307
examples/rigid/log.rigid.poems2.15Jan10.linux.1
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@ -1,307 +0,0 @@
LAMMPS (15 Jan 2010)
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 processor grid
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 36 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 2 chains of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 37 45
9 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4
1 clusters, 4 bodies, 3 joints, 36 atoms
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
1 clusters, 5 bodies, 4 joints, 45 atoms
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
dump 1 all atom 50 dump.rigid
timestep 0.0001
thermo 50
run 10000
Memory usage per processor = 2.04938 Mbytes
Step Temp E_pair E_mol TotEng Press
0 196.00047 3632.2347 0 3668.5311 -2.7403788
50 12167.633 1505.5478 0 3758.8133 35.125973
100 17556.978 512.66277 0 3763.9549 11.137534
150 19579.586 138.04942 0 3763.8987 -29.953971
200 19757.51 105.30542 0 3764.1036 -0.030645317
250 18218.374 390.10747 0 3763.8804 13.711001
300 19383.039 174.40688 0 3763.8586 5.7240693
350 20125.986 36.972611 0 3764.0071 1.9559205
400 18888.816 266.10975 0 3764.0386 9.6362168
450 19307.656 188.2511 0 3763.743 1.9326206
500 16331.197 738.56392 0 3762.8597 9.1715579
550 19318.722 186.16172 0 3763.7027 3.0115336
600 19455.268 161.20621 0 3764.0336 0.55208034
650 18487.011 340.03216 0 3763.5528 -8.0359122
700 17321.201 556.32471 0 3763.9545 -13.631751
750 18979.187 249.04389 0 3763.7082 -2.6072455
800 19342.456 181.85552 0 3763.7918 8.1918726
850 19070.641 232.19342 0 3763.7936 7.3148472
900 19478.873 156.65987 0 3763.8586 2.4284987
950 19912.415 76.437437 0 3763.9216 -1.4667227
1000 16003.749 802.39753 0 3766.0548 46.642188
1050 19859.583 86.64176 0 3764.3424 -2.1961943
1100 19229.575 203.61488 0 3764.6473 -10.632365
1150 18821.6 279.15861 0 3764.64 -0.89495035
1200 19392.695 173.59744 0 3764.8373 1.8508753
1250 16459.624 717.32104 0 3765.3995 33.478127
1300 19343.863 182.59043 0 3764.7874 0.75890736
1350 20019.643 57.503573 0 3764.8448 0.31444671
1400 18549.582 329.31436 0 3764.4221 10.738303
1450 15163.926 957.47584 0 3765.6103 -17.923459
1500 19223.688 204.15173 0 3764.0939 -1.6134534
1550 18147.996 404.12676 0 3764.8668 8.4194776
1600 18615.043 317.42467 0 3764.6548 -2.3288947
1650 20120.654 38.887921 0 3764.935 -8.7620259
1700 19450.907 162.98278 0 3765.0025 2.3254718
1750 19374.632 177.37959 0 3765.2744 8.9328776
1800 19424.403 167.93969 0 3765.0514 0.081232232
1850 17936.282 442.83623 0 3764.3699 6.6009737
1900 19982.596 64.406129 0 3764.8868 -2.9529968
1950 16215.905 761.90308 0 3764.8484 13.994456
2000 18584.405 322.12356 0 3763.68 7.1654465
2050 20107.966 41.025689 0 3764.723 -0.3109207
2100 20002.34 60.591766 0 3764.7288 -6.7919629
2150 16949.684 626.61057 0 3765.441 3.50921
2200 20010.952 58.808396 0 3764.5403 -10.862217
2250 18982.73 247.00887 0 3762.3292 -0.53802912
2300 18401.323 354.87512 0 3762.5275 1.0919874
2350 19390.515 172.94324 0 3763.7793 -3.3525512
2400 16081.222 786.31039 0 3764.3145 -16.199245
2450 18870.568 268.72092 0 3763.2706 11.195038
2500 19687.994 117.63698 0 3763.5619 4.3852626
2550 18871.483 268.66493 0 3763.3839 -5.6600101
2600 17018.297 611.90306 0 3763.4396 6.3152058
2650 18760.708 289.68239 0 3763.8876 2.4039789
2700 19739.989 107.65803 0 3763.2116 -0.31853962
2750 19515.983 149.3655 0 3763.4365 -1.6236507
2800 18365.677 361.17811 0 3762.2293 21.660179
2850 18522.601 332.89006 0 3763.0013 4.1070628
2900 20135.438 34.442137 0 3763.227 0.80782132
2950 15514.998 889.19732 0 3762.345 14.418833
3000 17742.403 477.92539 0 3763.5556 14.066893
3050 18467.5 343.41864 0 3763.3261 10.062832
3100 18389.58 357.38785 0 3762.8657 -5.3776
3150 19716.388 112.3417 0 3763.5246 -12.562638
3200 18619.951 315.02364 0 3763.1628 -8.5642116
3250 19523.995 147.8843 0 3763.439 -1.2570893
3300 18728.25 295.00401 0 3763.1984 8.1059072
3350 19123.876 221.9981 0 3763.4567 7.6158971
3400 16612.528 686.94456 0 3763.3387 31.625267
3450 19815.656 93.638078 0 3763.204 4.417997
3500 17812.947 464.78603 0 3763.4799 7.963089
3550 19990.954 61.147914 0 3763.1764 -2.932495
3600 18317.131 371.21343 0 3763.2748 -7.8914888
3650 17286.506 561.77317 0 3762.978 -9.5744382
3700 20195.973 23.079947 0 3763.075 2.2308219
3750 19477.069 156.18265 0 3763.0472 3.8662256
3800 19437.071 163.60307 0 3763.0607 -1.6260577
3850 18114.139 408.74565 0 3763.2158 5.7534248
3900 17780.606 470.00221 0 3762.707 0.27278357
3950 19083.235 229.14527 0 3763.0776 -0.38459972
4000 17332.613 553.04419 0 3762.7873 7.2572705
4050 17838.164 459.24282 0 3762.6066 9.4618629
4100 19748.485 106.23228 0 3763.3592 -1.3227304
4150 18669.871 305.64498 0 3763.0285 9.8707128
4200 18286.454 376.60394 0 3762.9843 -1.1603243
4250 19667.499 121.24974 0 3763.3792 -2.356893
4300 18346.803 365.73258 0 3763.2887 12.963333
4350 18127.031 406.79738 0 3763.6551 16.067507
4400 18834.985 275.62909 0 3763.5892 -2.2201972
4450 19394.942 171.74025 0 3763.3962 -2.9926549
4500 19387.402 172.96984 0 3763.2295 -17.760204
4550 19274.201 194.05561 0 3763.3521 -1.0363385
4600 19283.152 192.46853 0 3763.4226 3.9126193
4650 16064.04 788.88544 0 3763.7077 17.631736
4700 17655.378 494.16275 0 3763.6772 8.9581192
4750 19812.326 94.29737 0 3763.2466 -3.4986305
4800 19721.731 110.93943 0 3763.1117 0.12938293
4850 18713.963 296.88251 0 3762.4313 -11.010689
4900 19020.921 240.57307 0 3762.9659 3.393091
4950 19948.521 69.07475 0 3763.2453 1.3859474
5000 19551.63 142.38764 0 3763.0598 0.11442397
5050 19137.743 219.1077 0 3763.1342 5.9176796
5100 18773.818 286.31925 0 3762.9522 -0.2373361
5150 18099.811 411.39663 0 3763.2134 8.6375975
5200 17846.906 457.88743 0 3762.87 -2.0505393
5250 19944.306 69.748442 0 3763.1385 -6.9425408
5300 19450.522 161.10582 0 3763.0542 7.2143045
5350 19390.015 172.36569 0 3763.1093 10.157015
5400 19470.97 157.37434 0 3763.1095 3.5799655
5450 19479.316 155.84099 0 3763.1218 1.1740089
5500 19375.652 174.93674 0 3763.0204 1.1717113
5550 19734.894 108.45566 0 3763.0656 3.1034224
5600 19844.39 88.085033 0 3762.972 -2.0205014
5650 19857.987 85.311039 0 3762.7161 -4.9320081
5700 18581.86 321.57045 0 3762.6556 -5.6155794
5750 19221.765 202.98431 0 3762.5704 -2.5334029
5800 20024.532 54.211383 0 3762.458 -0.49372865
5850 19922.504 73.137389 0 3762.49 -1.1010329
5900 19786.736 98.238826 0 3762.4491 2.1353348
5950 20032.341 52.713358 0 3762.4062 1.5918447
6000 19698.515 114.39821 0 3762.2714 5.2535905
6050 20092.47 41.535531 0 3762.3633 4.4313158
6100 18992.382 245.20955 0 3762.3174 3.9955856
6150 19056.092 233.37305 0 3762.279 5.2642063
6200 19708.988 112.39981 0 3762.2124 0.96401793
6250 19082.974 228.50073 0 3762.3848 0.97053036
6300 18314.601 371.09065 0 3762.6835 4.1816668
6350 19485.484 154.20696 0 3762.63 3.5350706
6400 18854 271.1418 0 3762.6233 0.54359448
6450 19553.532 141.6281 0 3762.6526 -0.46938904
6500 18945.656 253.94707 0 3762.4019 3.5625277
6550 20012.296 56.680245 0 3762.661 -4.1708783
6600 20204.53 21.188284 0 3762.7679 -0.28565823
6650 19751.393 105.15751 0 3762.8228 5.92772
6700 17573.47 508.27022 0 3762.6166 16.658203
6750 18426.349 350.52107 0 3762.8078 6.227176
6800 19334.399 182.31214 0 3762.7564 -4.7185337
6850 20022.947 54.961512 0 3762.9147 -2.2879225
6900 19411.473 168.41252 0 3763.1297 -1.3873275
6950 18876.66 267.21676 0 3762.8946 -3.2564665
7000 17990.388 431.53047 0 3763.0838 -0.3491292
7050 17951.598 438.8029 0 3763.1728 4.2039822
7100 19923.689 73.464237 0 3763.0364 -1.1504562
7150 19392.656 171.83189 0 3763.0644 10.31436
7200 19457.417 159.68635 0 3762.9117 5.8258777
7250 18114.335 408.39509 0 3762.9015 12.886558
7300 18679.28 303.83668 0 3762.9625 1.9199952
7350 19795.977 97.071046 0 3762.9928 2.4437023
7400 18801.218 281.95262 0 3763.6596 0.93917193
7450 18781.093 284.88553 0 3762.8657 4.8917751
7500 18745.565 291.50921 0 3762.9102 -2.0549521
7550 19129.479 220.32749 0 3762.8236 -9.6927174
7600 18605.766 317.2091 0 3762.7214 4.3022816
7650 19634.199 127.0486 0 3763.0114 6.175997
7700 19826.006 91.467354 0 3762.95 4.0154955
7750 18032.954 423.98368 0 3763.4197 13.002863
7800 18558.862 325.97557 0 3762.8018 -3.6197214
7850 16967.35 620.30619 0 3762.408 8.4527056
7900 18915.691 260.04265 0 3762.9484 -0.50054873
7950 19521.375 147.88527 0 3762.9548 8.5103423
8000 18120.738 407.31117 0 3763.0034 7.9410575
8050 18392.236 357.04015 0 3763.0098 9.2821515
8100 19213.135 204.96593 0 3762.9539 -4.2134754
8150 19837.014 89.423132 0 3762.9442 -15.238147
8200 19570.852 138.62193 0 3762.8537 -0.37736505
8250 19610.573 131.27814 0 3762.8657 6.8244003
8300 18687.881 302.17082 0 3762.8895 8.4063197
8350 19407.666 168.76224 0 3762.7745 -3.0661227
8400 17285.006 562.03508 0 3762.9622 3.9287852
8450 18840.99 273.43835 0 3762.5106 -1.0962917
8500 17182.062 579.51501 0 3761.3783 13.412302
8550 19979.115 62.965345 0 3762.8014 -2.0139735
8600 19665.679 120.93899 0 3762.7313 -2.999444
8650 18295.226 374.90941 0 3762.9142 3.4631849
8700 19920.717 73.752253 0 3762.7739 -0.93777645
8750 19017.257 240.90435 0 3762.6185 2.4007777
8800 19932.012 71.749635 0 3762.8629 -0.73172205
8850 19237.614 200.1468 0 3762.6679 6.0415591
8900 19800.197 96.222223 0 3762.9254 4.1785184
8950 19932.602 71.810474 0 3763.0331 -5.8050034
9000 18339.859 366.44711 0 3762.7173 -4.7267911
9050 20096.72 41.332233 0 3762.947 -9.6973698
9100 18062.57 418.37013 0 3763.2904 -0.80559636
9150 18803.34 280.85955 0 3762.9595 8.8360837
9200 18365.945 361.84728 0 3762.9482 7.3647233
9250 18905.489 262.04172 0 3763.0582 7.4145993
9300 19764.225 102.97155 0 3763.0132 -4.9376786
9350 20076.437 45.187928 0 3763.0467 -7.8308512
9400 19056.309 234.007 0 3762.9531 -2.9122232
9450 19438.273 163.13956 0 3762.8197 2.7012236
9500 19094.484 226.91102 0 3762.9265 6.1216059
9550 18158.716 399.83409 0 3762.5592 -1.6916112
9600 18281.259 377.36345 0 3762.7818 1.1120263
9650 19078.997 229.64374 0 3762.7913 -8.8131107
9700 19028.247 239.40438 0 3763.1538 2.8821261
9750 20048.955 50.659497 0 3763.429 2.1417216
9800 19488.071 153.82382 0 3762.7258 2.3577617
9850 19015.362 242.02177 0 3763.3851 -1.8015405
9900 20075.334 46.105104 0 3763.7595 -0.89524798
9950 19317.316 186.6637 0 3763.9445 5.2299099
10000 17977.67 434.29852 0 3763.4966 7.3824807
Loop time of 7.50939 on 1 procs for 10000 steps with 81 atoms
Pair time (%) = 0.207044 (2.75713)
Neigh time (%) = 0.0954578 (1.27118)
Comm time (%) = 0.0212927 (0.283548)
Outpt time (%) = 0.0310807 (0.413892)
Other time (%) = 7.15451 (95.2743)
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 67 ave 67 max 67 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 734 ave 734 max 734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 734
Ave neighs/atom = 9.06173
Neighbor list builds = 995
Dangerous builds = 964

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LAMMPS (15 Jan 2010)
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 processor grid
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 36 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 2 chains of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 37 45
9 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4
1 clusters, 4 bodies, 3 joints, 36 atoms
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
1 clusters, 5 bodies, 4 joints, 45 atoms
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
dump 1 all atom 50 dump.rigid
timestep 0.0001
thermo 50
run 10000
Memory usage per processor = 2.01123 Mbytes
Step Temp E_pair E_mol TotEng Press
0 196.00047 3632.2347 0 3668.5311 -2.7403788
50 12167.633 1505.5478 0 3758.8133 35.125973
100 17556.978 512.66277 0 3763.9549 11.137534
150 19579.586 138.04942 0 3763.8987 -29.953971
200 19757.51 105.30542 0 3764.1036 -0.030645317
250 18218.374 390.10747 0 3763.8804 13.711001
300 19383.039 174.40688 0 3763.8586 5.7240693
350 20125.986 36.972611 0 3764.0071 1.9559205
400 18888.816 266.10975 0 3764.0386 9.6362168
450 19307.656 188.2511 0 3763.743 1.9326206
500 16331.197 738.56392 0 3762.8597 9.1715579
550 19318.722 186.16172 0 3763.7027 3.0115336
600 19455.268 161.20621 0 3764.0336 0.55208034
650 18487.011 340.03216 0 3763.5528 -8.0359122
700 17321.201 556.32471 0 3763.9545 -13.631751
750 18979.187 249.04389 0 3763.7082 -2.6072455
800 19342.456 181.85552 0 3763.7918 8.1918726
850 19070.641 232.19342 0 3763.7936 7.3148472
900 19478.873 156.65987 0 3763.8586 2.4284987
950 19912.415 76.437437 0 3763.9216 -1.4667227
1000 16003.749 802.39753 0 3766.0548 46.642188
1050 19859.583 86.64176 0 3764.3424 -2.1961943
1100 19229.575 203.61488 0 3764.6473 -10.632365
1150 18821.6 279.15861 0 3764.64 -0.89495035
1200 19392.695 173.59744 0 3764.8373 1.8508753
1250 16459.624 717.32104 0 3765.3995 33.478127
1300 19343.863 182.59043 0 3764.7874 0.75890736
1350 20019.643 57.503573 0 3764.8448 0.31444671
1400 18549.582 329.31436 0 3764.4221 10.738303
1450 15163.926 957.47586 0 3765.6103 -17.92346
1500 19223.687 204.15183 0 3764.0939 -1.613452
1550 18147.996 404.12678 0 3764.8668 8.4194792
1600 18615.043 317.42471 0 3764.6548 -2.328888
1650 20120.654 38.887881 0 3764.935 -8.7620354
1700 19450.909 162.98241 0 3765.0025 2.3254789
1750 19374.63 177.37995 0 3765.2744 8.9328763
1800 19424.404 167.93955 0 3765.0514 0.081220933
1850 17936.1 442.87 0 3764.3699 6.6014756
1900 19982.594 64.406503 0 3764.8868 -2.9529121
1950 16215.619 761.95672 0 3764.8492 13.995838
2000 18584.496 322.10685 0 3763.6801 7.1651945
2050 20107.964 41.026039 0 3764.723 -0.31084414
2100 20002.302 60.598773 0 3764.7288 -6.7920451
2150 16950.131 626.52771 0 3765.4408 3.5076647
2200 20010.956 58.807771 0 3764.5404 -10.861976
2250 18982.744 247.00634 0 3762.3293 -0.53839654
2300 18401.154 354.9061 0 3762.5273 1.0923966
2350 19390.595 172.92834 0 3763.7792 -3.3521101
2400 16078.625 786.7919 0 3764.3151 -16.207471
2450 18869.621 268.89582 0 3763.27 11.21117
2500 19689.747 117.31178 0 3763.5612 4.3696681
2550 18867.503 269.40267 0 3763.3847 -5.6740544
2600 17025.031 610.65544 0 3763.4389 6.2922035
2650 18722.979 296.68253 0 3763.9008 2.4486275
2700 19752.631 105.35565 0 3763.2503 -0.38806443
2750 19523.86 147.89214 0 3763.4217 -1.5699212
2800 17824.742 462.36762 0 3763.2457 29.88684
2850 18900.07 263.12089 0 3763.1339 3.7469477
2900 20156.26 30.547086 0 3763.1879 2.8531769
2950 17892.834 449.47501 0 3762.9628 4.2604498
3000 18921.535 258.83469 0 3762.8227 3.6366493
3050 18942.264 255.34101 0 3763.1677 5.9431888
3100 19186.564 210.61998 0 3763.6874 -1.5092481
3150 19329.841 184.38858 0 3763.9887 -12.789867
3200 19513.54 150.18116 0 3763.7996 -4.3347529
3250 19255.507 197.87801 0 3763.7127 1.6002526
3300 18556.725 327.9082 0 3764.3388 2.4974803
3350 17608.395 503.54346 0 3764.3574 8.6712486
3400 17603.805 504.39392 0 3764.3579 22.038889
3450 19367.153 177.62013 0 3764.13 4.3869626
3500 19490.748 154.55154 0 3763.9494 4.2491723
3550 19252.577 198.74542 0 3764.0375 3.7555647
3600 19618.71 131.08723 0 3764.1817 1.1641057
3650 19764.817 104.02195 0 3764.1733 -5.3879599
3700 20065.851 48.303428 0 3764.2017 -8.5287482
3750 19657.673 123.7888 0 3764.0986 -3.0574522
3800 19231.172 202.8531 0 3764.1813 -1.2557769
3850 16977.006 619.97078 0 3763.8609 35.024596
3900 18162.257 400.96022 0 3764.3412 5.1826166
3950 19396.674 171.98603 0 3763.9626 -4.0493383
4000 17097.924 596.93651 0 3763.2187 -2.4355895
4050 19430.757 165.64349 0 3763.9319 2.7828421
4100 18179.952 396.66435 0 3763.3222 12.030454
4150 18069.67 417.5026 0 3763.7378 13.1993
4200 18830.585 276.37372 0 3763.519 0.20219018
4250 18593.941 319.94813 0 3763.2706 12.934954
4300 19222.198 204.0215 0 3763.6877 -7.8670773
4350 18788.218 284.19011 0 3763.4898 2.642334
4400 17135.462 589.60206 0 3762.8357 20.662124
4450 17710.847 484.4311 0 3764.2176 13.607715
4500 18252.744 383.62367 0 3763.7615 1.7152902
4550 19313.302 186.96858 0 3763.506 -6.0976906
4600 19779.729 100.71531 0 3763.6281 3.744918
4650 17249.548 568.7429 0 3763.1037 36.950665
4700 17365.318 547.8892 0 3763.6888 -5.7640157
4750 18735.4 294.47323 0 3763.9918 -13.921515
4800 19516.348 149.54153 0 3763.6801 -1.1225408
4850 19893.801 79.890958 0 3763.9283 -2.6978448
4900 18870.675 268.8245 0 3763.394 -1.205972
4950 18786.324 285.06829 0 3764.0172 -6.3220806
5000 19556.384 142.41419 0 3763.9667 -8.0772447
5050 19748.811 106.55285 0 3763.7401 -2.9201553
5100 18825.455 277.63941 0 3763.8347 2.6584804
5150 17813.427 464.9856 0 3763.7684 5.6228029
5200 18971.586 250.49268 0 3763.7493 4.2221084
5250 18457.47 345.69505 0 3763.7451 17.424882
5300 19599.702 133.99385 0 3763.5683 3.7445015
5350 17670.404 490.74628 0 3763.0432 -10.596773
5400 18914.057 260.33687 0 3762.94 0.95984051
5450 18811.87 279.62435 0 3763.304 0.032108848
5500 19679.315 119.19158 0 3763.5093 -1.0801324
5550 17547.564 514.05408 0 3763.603 2.932047
5600 19527.283 147.12679 0 3763.2904 -5.5487295
5650 19636.243 127.17887 0 3763.5201 3.8600669
5700 18858.375 271.27235 0 3763.564 13.25638
5750 19598.598 133.92658 0 3763.2966 5.6608095
5800 19765.637 103.21215 0 3763.5154 5.7387962
5850 17903.638 448.17509 0 3763.6636 7.6021051
5900 19937.298 71.544085 0 3763.6362 3.6343453
5950 19743.551 107.50494 0 3763.7181 -0.28879171
6000 17341.747 552.09661 0 3763.5312 -11.172997
6050 20159.583 30.566286 0 3763.8225 -20.216023
6100 19656.067 123.70924 0 3763.7217 -8.9594266
6150 19419.747 167.41543 0 3763.6649 2.7360986
6200 19156.034 216.10407 0 3763.5178 5.3716251
6250 19936.825 71.594811 0 3763.5994 4.4997421
6300 18907.669 262.32421 0 3763.7445 7.1419863
6350 19131.84 220.66403 0 3763.5973 4.5814013
6400 18596.838 319.56455 0 3763.4235 0.36054246
6450 19163.662 214.37943 0 3763.2057 8.1195998
6500 19423.798 166.08278 0 3763.0823 2.6599459
6550 18617.609 315.18414 0 3762.8896 4.6351787
6600 19058.151 233.87235 0 3763.1596 2.5493616
6650 19320.833 185.16292 0 3763.095 -2.7409621
6700 18866.113 269.11301 0 3762.8376 3.667815
6750 18398.3 355.57998 0 3762.6725 4.1400138
6800 19775.119 101.0808 0 3763.1399 -0.41724796
6850 19450.434 161.2115 0 3763.1438 3.3480054
6900 19660.769 122.24506 0 3763.1282 6.8214494
6950 19862.396 84.929556 0 3763.151 3.4682885
7000 19178.709 211.49744 0 3763.1103 2.1915699
7050 19307.098 187.73187 0 3763.1204 -6.1641344
7100 19801.521 96.166898 0 3763.1152 -9.1812404
7150 19630.398 127.87118 0 3763.1301 -0.54468764
7200 19879.695 81.695648 0 3763.1207 -8.3577309
7250 20049.061 50.355713 0 3763.1448 -0.89513129
7300 19965.303 65.868487 0 3763.1467 5.5243409
7350 19221.344 203.65165 0 3763.1599 7.9634924
7400 19080.032 229.80747 0 3763.1467 7.9373476
7450 19533.575 145.82808 0 3763.1569 5.7752799
7500 17038.63 608.54005 0 3763.8419 19.831909
7550 19812.43 94.110679 0 3763.0792 -4.0396879
7600 18033.196 423.47442 0 3762.9552 -0.29911651
7650 18485.224 339.58147 0 3762.7712 10.978311
7700 18418.868 352.05469 0 3762.9561 12.577451
7750 19236.207 200.77192 0 3763.0325 -5.3134885
7800 19793.261 97.561016 0 3762.9798 -7.4446478
7850 17973.458 434.44135 0 3762.8596 2.976453
7900 19828.512 91.242788 0 3763.1894 1.8434493
7950 18711.872 298.03827 0 3763.1998 7.274524
8000 18703.549 299.67744 0 3763.2977 -0.55225735
8050 18845.516 273.15653 0 3763.0668 -9.5959435
8100 17453.542 531.39597 0 3763.5335 -0.58613283
8150 19939.294 70.858759 0 3763.3207 -7.7879396
8200 19638.228 126.67658 0 3763.3855 -9.4045425
8250 18794.522 282.4717 0 3762.9387 -7.875818
8300 18100.273 410.46952 0 3762.3719 -2.5085703
8350 15878.668 822.55512 0 3763.0492 -5.169235
8400 18925.386 257.73318 0 3762.4344 -1.6783529
8450 17065.046 601.98685 0 3762.1806 10.985553
8500 15933.21 812.81643 0 3763.4109 9.3461117
8550 18400.539 355.52075 0 3763.0279 -2.7182209
8600 17671.834 490.71057 0 3763.2724 -4.5016918
8650 16882.152 636.54752 0 3762.8721 8.1748844
8700 19302.972 188.50187 0 3763.1263 3.9263132
8750 19148.106 217.12855 0 3763.0741 0.87905637
8800 18081.197 414.88251 0 3763.2523 15.896023
8850 18515.824 334.37499 0 3763.2312 -2.1535329
8900 19177.409 211.40159 0 3762.7736 6.2782336
8950 18825.723 275.64695 0 3761.8919 -1.4629014
9000 16213.989 763.41693 0 3766.0074 28.041436
9050 16649.08 678.75989 0 3761.9229 9.1222856
9100 19637.715 126.57522 0 3763.1891 0.36977524
9150 19022.662 240.6876 0 3763.4028 -13.813046
9200 19625.142 128.93061 0 3763.2162 0.0246202
9250 15974.485 805.21436 0 3763.4523 23.17349
9300 18543.839 329.23058 0 3763.2749 2.3639361
9350 16989.506 616.07879 0 3762.2836 8.0415847
9400 16186.964 765.76391 0 3763.3499 -3.7036622
9450 15636.673 867.43389 0 3763.1141 42.450187
9500 18074.528 415.75995 0 3762.8948 -10.308175
9550 19507.08 150.78418 0 3763.2064 -12.434749
9600 19694.211 115.53858 0 3762.6147 1.2116206
9650 18638.567 310.78659 0 3762.3731 -0.89821286
9700 15252.287 938.88024 0 3763.3778 27.200069
9750 17157.545 585.07819 0 3762.4013 12.219964
9800 16669.206 676.55598 0 3763.446 5.4584777
9850 17372.206 545.72657 0 3762.8018 0.82067295
9900 19636.581 126.56591 0 3762.9697 -3.1626822
9950 16860.357 641.3009 0 3763.5893 4.0415447
10000 19959.36 66.839595 0 3763.0173 -4.2182701
Loop time of 11.7502 on 4 procs for 10000 steps with 81 atoms
Pair time (%) = 0.0708543 (0.603003)
Neigh time (%) = 0.0341409 (0.290555)
Comm time (%) = 2.87406 (24.4596)
Outpt time (%) = 0.138991 (1.18288)
Other time (%) = 8.63219 (73.464)
Nlocal: 20.25 ave 45 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 23.5 ave 45 max 12 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs: 139.75 ave 321 max 0 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 559
Ave neighs/atom = 6.90123
Neighbor list builds = 992
Dangerous builds = 933

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LAMMPS (15 Jan 2010)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.98543 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346
50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
Loop time of 0.467755 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 0.443997 (94.9209)
Neigh time (%) = 0.0119872 (2.56271)
Comm time (%) = 0.00291729 (0.623679)
Outpt time (%) = 0.000121593 (0.0259951)
Other time (%) = 0.00873184 (1.86676)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2122 ave 2122 max 2122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 45975 ave 45975 max 45975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 45975
Ave neighs/atom = 24.0455
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 2.06028 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399
100 300 -8260.7953 0 -8225.0549 3177.3605 19809.773
200 298.50746 -8257.8441 0 -8222.2815 1696.64 19926.446
300 296.80999 -8250.2343 0 -8214.8739 -338.92466 20051.103
400 306.47135 -8245.2265 0 -8208.7151 9.7606112 20134.594
500 298.68843 -8240.244 0 -8204.6599 722.49284 20161.098
600 302.37622 -8230.4652 0 -8194.4417 4007.3859 20279.478
700 300 -8222.0223 0 -8186.2819 6769.4135 20405.698
800 303.21952 -8210.998 0 -8174.874 8152.7988 20510.204
900 297.74338 -8197.2403 0 -8161.7687 10764.828 20634.767
1000 300 -8180.7508 0 -8145.0104 14227.468 20760.551
1100 305.89822 -8166.6544 0 -8130.2113 18078.278 20875.344
1200 295.27459 -8152.0699 0 -8116.8924 21328.094 21001.128
1300 300 -8141.732 0 -8105.9916 22799.705 21115.921
1400 300 -8130.0647 0 -8094.3243 23526.574 21246.59
1500 300 -8125.4387 0 -8089.6983 22002.546 21356.499
1600 300 -8128.9533 0 -8093.2128 18328.671 21485.946
1700 300 -8151.4563 0 -8115.7159 11511.304 21600.74
1800 300 -8160.1502 0 -8124.4098 7547.562 21724.081
1900 309.29943 -8153.7122 0 -8116.8639 8409.7432 21858.414
2000 307.15092 -8160.675 0 -8124.0826 5894.1343 21976.871
2100 308.54207 -8156.5601 0 -8119.802 4916.8536 22095.327
2200 300 -8157.4804 0 -8121.74 2411.8958 22217.448
2300 300 -8162.7297 0 -8126.9893 -128.11671 22334.684
2400 300 -8166.1396 0 -8130.3991 -1504.9194 22459.246
2500 300 -8169.094 0 -8133.3536 -119.96486 22578.925
2600 304.76063 -8162.5898 0 -8126.2822 2246.5398 22714.478
2700 308.04872 -8167.1208 0 -8130.4215 77.151948 22834.156
2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392
2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955
3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527
Loop time of 14.4295 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 13.3189 (92.3038)
Neigh time (%) = 0.661937 (4.5874)
Comm time (%) = 0.094722 (0.656449)
Outpt time (%) = 0.0895798 (0.620812)
Other time (%) = 0.264277 (1.83151)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2104 ave 2104 max 2104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 44986 ave 44986 max 44986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 44986
Ave neighs/atom = 23.5282
Neighbor list builds = 221
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.88566 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346
50 300 -8239.0761 0 -8185.446 13404.703 19669.87
75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549
100 300 -8250.5856 0 -8196.9555 6735.754 19818.526
Loop time of 0.201878 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.147729 (73.177)
Neigh time (%) = 0.00303864 (1.50519)
Comm time (%) = 0.0390465 (19.3416)
Outpt time (%) = 0.0015955 (0.790325)
Other time (%) = 0.0104692 (5.18589)
Nlocal: 478 ave 490 max 468 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 1033.75 ave 1043 max 1021 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 11508.8 ave 12218 max 10874 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 46035
Ave neighs/atom = 24.0769
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 1.90439 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781
100 298.90147 -8254.2464 0 -8218.6368 1673.5647 19875.172
200 292.67105 -8257.6816 0 -8222.8143 597.02209 19851.638
300 304.83817 -8252.3996 0 -8216.0828 -1766.9124 19972.145
400 304.67912 -8245.8917 0 -8209.5938 984.88656 20123.442
500 304.19559 -8240.3464 0 -8204.1061 858.95575 20228.779
600 300 -8228.866 0 -8193.1256 3277.69 20298.36
700 301.21369 -8221.8851 0 -8186.0001 5982.9806 20420.849
800 292.95939 -8207.7529 0 -8172.8512 9954.3357 20536.518
900 301.91087 -8196.792 0 -8160.8239 12198.791 20621.333
1000 304.47104 -8183.7675 0 -8147.4944 16413.662 20759.329
1100 309.51789 -8171.7638 0 -8134.8895 19823.617 20871.68
1200 300 -8162.1479 0 -8126.4075 21358.891 21002.349
1300 306.82902 -8154.9346 0 -8118.3806 19922.78 21112.258
1400 302.84766 -8146.0057 0 -8109.926 20387.683 21245.369
1500 300 -8136.5305 0 -8100.7901 19767.587 21371.153
1600 300 -8133.8687 0 -8098.1282 16820.721 21487.167
1700 300 -8138.1712 0 -8102.4307 13421.303 21603.182
1800 300 -8156.4639 0 -8120.7235 8511.6435 21732.63
1900 300 -8171.1239 0 -8135.3835 5041.7586 21849.865
2000 300 -8163.4848 0 -8127.7444 3694.8641 21970.765
2100 308.72044 -8171.8831 0 -8135.1038 970.54577 22092.885
2200 302.52995 -8169.1085 0 -8133.0666 52.192359 22216.227
2300 300 -8170.9512 0 -8135.2107 -1542.8185 22335.905
2400 300 -8172.0501 0 -8136.3097 -2043.706 22458.025
2500 308.89262 -8175.1797 0 -8138.3798 -3806.7013 22581.367
2600 308.78531 -8173.0575 0 -8136.2705 -3040.4487 22705.93
2700 309.91867 -8169.3099 0 -8132.3878 -3733.9914 22819.502
2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834
2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955
3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739
Loop time of 6.01743 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 4.44472 (73.864)
Neigh time (%) = 0.167853 (2.78944)
Comm time (%) = 1.03555 (17.2092)
Outpt time (%) = 0.116564 (1.93711)
Other time (%) = 0.252751 (4.20031)
Nlocal: 478 ave 512 max 446 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 1006 ave 1055 max 967 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 11265.2 ave 12221 max 10346 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 45061
Ave neighs/atom = 23.5675
Neighbor list builds = 223
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
region void cylinder z 8 3.535534 2.5 INF INF
delete_atoms region void
Deleted 204 atoms, new total = 1708
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.96813 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346
50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
100 300 -7297.4174 0 -7251.698 1627.881 19767.928
Loop time of 0.399141 on 1 procs for 100 steps with 1708 atoms
Pair time (%) = 0.378168 (94.7454)
Neigh time (%) = 0.0104058 (2.60704)
Comm time (%) = 0.00260615 (0.652941)
Outpt time (%) = 0.000128031 (0.0320766)
Other time (%) = 0.00783324 (1.96253)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1898 ave 1898 max 1898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 39444 ave 39444 max 39444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39444
Ave neighs/atom = 23.0937
Neighbor list builds = 4
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 2.03328 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704
100 290.32156 -7309.73 0 -7280.2463 -5963.004 19831.09
200 290.76236 -7306.4805 0 -7276.952 -7421.6375 19919.327
300 293.25821 -7304.1086 0 -7274.3267 -11013.42 20035.976
400 293.84766 -7299.0985 0 -7269.2567 -7886.1633 20097.992
500 291.74499 -7299.9751 0 -7270.3468 -5636.1333 20137.736
600 303.46664 -7291.5162 0 -7260.6975 -1010.2257 20269.626
700 300 -7287.9569 0 -7257.4903 -2205.2748 20391.564
800 300 -7280.4222 0 -7249.9555 -2876.2467 20512.915
900 292.92463 -7272.7361 0 -7242.9881 -1776.974 20633.545
1000 307.93499 -7265.1866 0 -7233.9141 -1238.6225 20750.781
1100 300.17079 -7260.1229 0 -7229.6389 -1843.002 20881.45
1200 302.06128 -7255.9277 0 -7225.2517 -1889.3058 21004.792
1300 300 -7259.2664 0 -7228.7998 -3186.0907 21111.036
1400 300 -7265.444 0 -7234.9774 -6109.5646 21244.148
1500 308.79162 -7271.0073 0 -7239.6478 -6107.0978 21361.383
1600 300 -7275.2324 0 -7244.7658 -8519.8045 21492.052
1700 309.22602 -7278.5756 0 -7247.172 -13752.852 21610.509
1800 300 -7284.3068 0 -7253.8402 -14337.648 21720.418
1900 299.75827 -7283.413 0 -7252.9709 -14463.157 21846.202
2000 297.70312 -7274.9007 0 -7244.6674 -20480.857 21978.092
2100 304.09482 -7269.8328 0 -7238.9503 -19791.258 22092.885
2200 299.66443 -7269.2566 0 -7238.8241 -16602.972 22216.227
2300 299.27231 -7268.2781 0 -7237.8853 -15847.311 22337.126
2400 300.69324 -7259.5316 0 -7228.9946 -14598.831 22462.91
2500 297.44581 -7258.0006 0 -7227.7934 -17846.994 22581.367
2600 300 -7253.3731 0 -7222.9065 -18557.919 22710.815
2700 305.12651 -7253.1648 0 -7222.1775 -20331.834 22824.387
2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613
2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07
3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297
Loop time of 12.2391 on 1 procs for 3000 steps with 1708 atoms
Pair time (%) = 11.3049 (92.3669)
Neigh time (%) = 0.53402 (4.36321)
Comm time (%) = 0.0834522 (0.681847)
Outpt time (%) = 0.0808129 (0.660282)
Other time (%) = 0.235944 (1.92778)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1879 ave 1879 max 1879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 38632 ave 38632 max 38632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 38632
Ave neighs/atom = 22.6183
Neighbor list builds = 209
Dangerous builds = 0

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LAMMPS (15 Jan 2010)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
region void cylinder z 8 3.535534 2.5 INF INF
delete_atoms region void
Deleted 204 atoms, new total = 1708
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 1.87344 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582
50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062
75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777
100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395
Loop time of 0.177785 on 4 procs for 100 steps with 1708 atoms
Pair time (%) = 0.131347 (73.8801)
Neigh time (%) = 0.00335401 (1.88656)
Comm time (%) = 0.0329983 (18.5608)
Outpt time (%) = 0.00146717 (0.82525)
Other time (%) = 0.00861782 (4.84733)
Nlocal: 427 ave 435 max 419 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 780.25 ave 792 max 769 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 9878.75 ave 10203 max 9534 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 39515
Ave neighs/atom = 23.1352
Neighbor list builds = 5
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 1.89003 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521
100 309.43345 -7305.7349 0 -7274.3103 -4898.9067 19876.383
200 292.09158 -7308.3924 0 -7278.7289 -9672.4555 19871.139
300 297.20209 -7303.4054 0 -7273.2229 -10458.509 20026.545
400 301.76624 -7298.9615 0 -7268.3155 -8311.9182 20057.341
500 296.6739 -7299.7346 0 -7269.6058 -6648.1941 20142.621
600 301.5451 -7294.6131 0 -7263.9896 -4525.1055 20268.839
700 297.72688 -7285.6963 0 -7255.4605 -1774.5536 20391.147
800 309.01491 -7279.9489 0 -7248.5668 -394.2912 20501.655
900 307.05599 -7273.2334 0 -7242.0502 8.1721666 20633.545
1000 299.45693 -7266.8728 0 -7236.4613 -2338.8876 20759.329
1100 300 -7259.9532 0 -7229.4865 -3092.0664 20875.344
1200 300 -7258.5089 0 -7228.0423 -5092.1152 20997.464
1300 300 -7261.2914 0 -7230.8248 -5743.4972 21124.47
1400 300 -7266.0446 0 -7235.578 -7828.4242 21233.157
1500 307.13101 -7271.165 0 -7239.9741 -11309.87 21360.162
1600 300 -7273.2378 0 -7242.7712 -13366.956 21484.725
1700 301.7588 -7270.2824 0 -7239.6372 -14195.725 21609.288
1800 300 -7271.2595 0 -7240.7929 -11929.424 21736.293
1900 307.50197 -7274.3144 0 -7243.0859 -14024.738 21852.308
2000 300 -7267.9904 0 -7237.5238 -19598.421 21965.88
2100 300.69536 -7264.7536 0 -7234.2163 -20295.562 22090.443
2200 301.08099 -7267.9694 0 -7237.393 -22833.972 22223.554
2300 291.66065 -7261.6554 0 -7232.0357 -23125.705 22343.232
2400 298.88457 -7257.9563 0 -7227.603 -25049.249 22470.237
2500 304.37073 -7253.7601 0 -7222.8496 -25545.14 22589.915
2600 300 -7246.4222 0 -7215.9556 -25051.428 22710.815
2700 300 -7243.8917 0 -7213.4251 -28923.111 22826.829
2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719
2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291
3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518
Loop time of 5.31398 on 4 procs for 3000 steps with 1708 atoms
Pair time (%) = 3.89669 (73.3291)
Neigh time (%) = 0.137015 (2.57838)
Comm time (%) = 0.924654 (17.4004)
Outpt time (%) = 0.108387 (2.03966)
Other time (%) = 0.247229 (4.65243)
Nlocal: 427 ave 441 max 411 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 777.25 ave 826 max 727 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 9559.25 ave 10062 max 9128 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 38237
Ave neighs/atom = 22.387
Neighbor list builds = 210
Dangerous builds = 0