Files
lammps/examples/PACKAGES/fep/CH4-CF4/fep10/log.fep01
2021-06-29 11:23:47 -04:00

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LAMMPS (24 Dec 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# created by fftool
units real
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
special_bonds lj/coul 0.0 0.0 0.5
read_data data.1.lmp
Reading data file ...
orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
2 by 2 by 3 MPI processor grid
reading atoms ...
1089 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
28 = max angles/atom
reading bonds ...
728 bonds
reading angles ...
388 angles
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0.5
special bond factors coul: 0 0 0.5
8 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
7 = max # of 1-4 neighbors
8 = max # of special neighbors
special bonds CPU = 0.001 seconds
read_data CPU = 0.015 seconds
# read_restart restart.*.lmp
# reset_timestep 0
pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
pair_modify tail yes
kspace_style pppm 1.0e-4
pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # CF-C CF-C
pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # CF-C HD-
pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # CF-C F-D
pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw
pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow
pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # HD- HD-
pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # HD- F-D
pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw
pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # F-D F-D
pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw
pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow
pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
variable TK equal 300.0
variable PBAR equal 1.0
neighbor 2.0 bin
timestep 1.0
velocity all create ${TK} 12345
velocity all create 300 12345
fix SHAKE all shake 0.0001 20 0 b 3 a 4
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
360 = # of frozen angles
find clusters CPU = 0.001 seconds
fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500
fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500
fix NPT all npt temp 300 300 100 iso 1 1 500
thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
thermo 1000
run 200000
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
G vector (1/distance) = 0.27021277
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.016919794
estimated relative force accuracy = 5.0953457e-05
using double precision FFTW3
3d grid and FFT values/proc = 2352 450
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 5 5 5
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair lj/cut/coul/long, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(3) neighbor class addition, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes
Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density
0 796.45148 972.9364 -176.48492 -201.60386 19459.424 -19434.493 448.35165 1111.1116 0.56189244
1000 -3137.174 617.28966 -3754.4636 775.70717 15120.529 -19651.539 284.46138 234.96113 0.8036709
2000 -3276.4234 641.32256 -3917.7459 751.03162 14987.012 -19657.347 295.53631 74.246561 0.95940486
3000 -3344.7647 655.67451 -4000.4393 722.61082 14934.713 -19658.889 302.15002 -668.98748 0.97525111
4000 -3329.3372 669.38236 -3998.7196 766.90691 14892.648 -19659.221 308.46691 68.476393 0.98537187
5000 -3284.8346 666.24224 -3951.0768 733.71768 14973.11 -19659.051 307.01987 -210.71817 0.9857541
6000 -3332.7706 677.96139 -4010.732 776.73605 14869.568 -19658.321 312.42032 -28.984996 0.9761603
7000 -3385.9008 636.92323 -4022.824 822.09215 14809.969 -19655.868 293.50899 1315.174 1.0045463
8000 -3432.7582 652.13946 -4084.8977 792.90184 14784.77 -19663.308 300.52098 171.74504 1.0083786
9000 -3372.9394 642.79844 -4015.7378 763.7926 14877.365 -19657.892 296.21642 11.438126 0.99149436
10000 -3360.95 640.53103 -4001.481 743.68857 14914.633 -19660.894 295.17155 -528.65739 0.98337356
11000 -3374.6046 640.08549 -4014.6901 771.61231 14872.599 -19660.053 294.96623 564.27238 1.0181638
12000 -3311.3632 660.50157 -3971.8648 731.94432 14956.66 -19661.422 304.37444 313.33466 1.0210757
13000 -3381.3113 630.21256 -4011.5238 777.09053 14871.001 -19660.806 290.41656 459.90117 1.0155071
14000 -3387.9258 655.6625 -4043.5883 787.87261 14826.636 -19660.279 302.14448 426.93604 1.0023424
15000 -3361.1521 639.7612 -4000.9133 758.28261 14898.477 -19660.825 294.81679 521.84404 1.0247838
16000 -3389.8388 648.73303 -4038.5718 784.89421 14837.725 -19663.587 298.95122 412.49791 1.0047224
17000 -3285.5184 682.68662 -3968.205 741.24607 14949.552 -19660.579 314.59782 -63.901957 0.9997234
18000 -3365.6832 637.27623 -4002.9594 791.30655 14863.23 -19659.828 293.67166 538.9356 0.99861148
19000 -3366.8362 657.17381 -4024.01 694.04208 14939.215 -19658.372 302.84093 -1442.5502 0.98450314
20000 -3308.9271 649.27421 -3958.2013 775.93001 14922.481 -19659.267 299.20061 421.60633 0.97783819
21000 -3302.9713 641.44437 -3944.4157 731.65794 14982.087 -19659.037 295.59244 251.20854 1.0159042
22000 -3346.4921 641.46103 -3987.9531 753.77802 14916.096 -19660.744 295.60011 195.02526 0.99654075
23000 -3422.1086 620.26433 -4042.3729 719.41672 14895.98 -19661.32 285.83218 -1036.0805 0.99481974
24000 -3396.7679 637.73877 -4034.5067 745.48672 14877.62 -19660.48 293.88481 -809.38908 0.99385275
25000 -3378.7951 650.6991 -4029.4942 729.11489 14897.401 -19659.346 299.85723 -532.89655 1.0035854
26000 -3351.6229 652.65669 -4004.2796 754.53302 14898.1 -19660.62 300.75933 157.46894 1.0160449
27000 -3400.3587 650.92745 -4051.2861 711.19845 14895.279 -19659.918 299.96246 -922.0713 1.0211154
28000 -3356.5518 635.11283 -3991.6647 702.75571 14964.179 -19660.204 292.67471 -973.07424 1.0015755
29000 -3307.582 666.28725 -3973.8692 731.92317 14949.657 -19660.65 307.04061 -863.1943 0.97296234
30000 -3368.8316 643.31549 -4012.1471 802.01738 14843.665 -19661.651 296.45469 957.26649 1.0025427
31000 -3355.936 671.05142 -4026.9874 694.84192 14934.614 -19660.355 309.23605 -1301.8085 1.0000074
32000 -3345.4858 643.00118 -3988.487 778.89782 14889.278 -19660.588 296.30985 305.63786 0.99001903
33000 -3419.9279 632.32372 -4052.2516 756.57014 14848.636 -19660.89 291.38943 -76.447605 1.0039596
34000 -3420.1024 623.14171 -4043.2441 751.20343 14862.222 -19660.979 287.15815 -148.789 1.0289613
35000 -3353.8647 632.01734 -3985.882 780.36142 14889.507 -19659.01 291.24824 678.64872 1.0047406
36000 -3370.0618 643.51208 -4013.5739 712.54896 14932.507 -19661.648 296.54529 -411.21947 1.0292754
37000 -3318.6433 671.86768 -3990.511 760.44583 14905.105 -19658.819 309.6122 196.83869 1.0081241
38000 -3439.7997 617.00503 -4056.8047 773.64719 14825.726 -19658.711 284.33022 105.3722 1.0108832
39000 -3386.6339 619.69162 -4006.3255 735.039 14915.866 -19659.301 285.56827 -446.75015 0.99805009
40000 -3338.6751 635.35829 -3974.0334 751.24796 14932.847 -19661.768 292.78783 -121.74161 0.99930036
41000 -3392.8122 614.8572 -4007.6694 782.56019 14864.231 -19659.035 283.34045 109.96354 0.99369166
42000 -3308.2678 662.12443 -3970.3922 758.45574 14929.768 -19660.036 305.12229 713.21311 1.0098798
43000 -3355.3102 663.85047 -4019.1607 723.0514 14914.088 -19660.209 305.91769 -556.96188 1.0063791
44000 -3356.5852 635.2663 -3991.8515 754.13718 14908.356 -19659.548 292.74544 30.252306 1.0038122
45000 -3426.3463 653.50487 -4079.8511 790.29635 14786.089 -19660.139 301.15019 148.55058 0.99871511
46000 -3358.9948 662.1605 -4021.1553 822.98948 14814.483 -19662.356 305.13891 1349.0304 1.0027956
47000 -3378.361 640.67429 -4019.0353 730.44178 14904.995 -19657.818 295.23757 -770.15494 0.99532297
48000 -3363.4208 644.52315 -4007.9439 776.53018 14865.65 -19654.803 297.01121 305.34819 1.0007566
49000 -3344.4615 657.51347 -4001.975 709.17096 14942.387 -19658.102 302.99745 -919.6298 0.97138872
50000 -3306.6349 669.53942 -3976.1743 752.62992 14925.712 -19656.494 308.53929 104.49198 0.9898985
51000 -3392.0071 639.56133 -4031.5684 745.50903 14882.159 -19662.125 294.72469 -265.30701 1.020723
52000 -3373.4189 669.84157 -4043.2605 725.93743 14888.295 -19661.363 308.67852 -917.92603 0.99292576
53000 -3377.7021 642.32073 -4020.0228 737.30969 14901.838 -19661.96 295.99628 -263.96717 1.009553
54000 -3412.5078 617.74315 -4030.2509 745.34154 14882.297 -19660.095 284.67036 -446.20999 1.0145164
55000 -3352.7615 622.65814 -3975.4196 717.04474 14965.397 -19659.572 286.9353 -179.10108 1.0100285
56000 -3343.8978 643.21129 -3987.109 730.66799 14938.507 -19661.471 296.40667 -145.08058 1.0077369
57000 -3295.437 708.4704 -4003.9074 761.2564 14889.628 -19656.979 326.47958 -294.25895 0.9772106
58000 -3394.2471 655.27691 -4049.524 704.24611 14905.439 -19660.595 301.96679 -917.06631 1.0169303
59000 -3302.8206 672.33898 -3975.1595 757.72324 14922.73 -19658.448 309.82939 854.45339 1.0328067
60000 -3341.0939 662.1191 -4003.213 766.3794 14890.225 -19662.226 305.11983 -136.18004 0.99494137
61000 -3323.4989 656.215 -3979.7139 735.32243 14938.56 -19656.229 302.39909 -285.59711 0.99781434
62000 -3393.8797 637.22448 -4031.1042 788.64265 14836.228 -19657.771 293.64781 410.69713 1.0015855
63000 -3368.1252 623.65859 -3991.7838 755.12112 14908.671 -19657.575 287.39634 -167.31766 0.98720622
64000 -3346.6346 663.67839 -4010.313 749.07041 14895.147 -19657.919 305.83839 -26.482046 0.99502152
65000 -3308.8676 652.86466 -3961.7322 749.90861 14947.123 -19660.254 300.85517 136.75536 0.98513082
66000 -3298.4838 654.23713 -3952.7209 736.72641 14965.464 -19659.748 301.48763 -130.65309 0.9931552
67000 -3333.1479 674.93693 -4008.0849 702.12741 14947.279 -19661.338 311.02659 -1078.8851 0.98838329
68000 -3278.0242 668.63576 -3946.66 688.83538 15019.323 -19658.79 308.12286 -831.5252 0.9857515
69000 -3316.8045 648.51037 -3965.3149 701.22978 14992.019 -19661.247 298.84861 -1072.5124 0.97445521
70000 -3349.0176 670.22471 -4019.2424 750.02725 14886.77 -19658.826 308.85508 -16.730915 0.99830305
71000 -3371.1933 639.5987 -4010.792 775.22378 14868.66 -19658.897 294.74191 694.31109 1.0189707
72000 -3355.7001 641.65852 -3997.3586 739.74012 14917.846 -19658.191 295.69112 -268.62285 1.0154814
73000 -3376.499 633.34827 -4009.8473 728.45963 14919.091 -19660.755 291.86157 -1056.8005 0.98899494
74000 -3386.081 644.38668 -4030.4677 749.61041 14877.149 -19661.706 296.94832 -191.36624 0.99857607
75000 -3358.8629 640.51413 -3999.377 789.26274 14864.461 -19658.184 295.16376 505.51476 1.008853
76000 -3388.8683 654.12881 -4042.9971 804.39569 14804.781 -19657.153 301.43772 1297.3519 1.0373216
77000 -3357.1653 669.61102 -4026.7764 759.9809 14870.965 -19662.538 308.57228 317.9752 1.0180531
78000 -3381.1822 630.48763 -4011.6698 733.10358 14913.112 -19659.789 290.54331 -684.10012 0.99462945
79000 -3326.1204 663.99093 -3990.1113 732.60198 14935.007 -19660.353 305.98241 -135.8725 0.9945486
80000 -3379.6217 656.04765 -4035.6693 751.71458 14869.506 -19662.118 302.32196 56.565926 1.024412
81000 -3357.5334 641.77888 -3999.3123 739.88923 14916.649 -19661.458 295.74659 -653.71401 1.0009198
82000 -3334.4311 657.29638 -3991.7275 747.59119 14918.339 -19661.799 302.89741 251.73339 1.0047823
83000 -3417.3168 628.27286 -4045.5897 719.93427 14889.812 -19657.317 289.5227 -996.00116 0.99798083
84000 -3394.3696 649.15959 -4043.5291 763.98012 14847.394 -19657.368 299.14779 -454.13625 0.98529844
85000 -3324.7667 690.5945 -4015.3612 793.73448 14844.258 -19657.275 318.24195 976.7504 1.0107195
86000 -3381.9285 663.55685 -4045.4854 796.69708 14815.479 -19659.947 305.78238 1000.4997 1.0132057
87000 -3378.8578 675.88866 -4054.7465 755.04157 14847.331 -19660.783 311.46516 -516.90953 1.0023501
88000 -3346.2594 664.68172 -4010.9411 797.70685 14850.756 -19662.047 306.30075 661.14928 0.99465633
89000 -3324.8167 658.82016 -3983.6368 682.94666 14992.076 -19660.096 303.5996 -941.73884 1.008544
90000 -3323.619 653.91771 -3977.5367 718.47403 14963.289 -19661.073 301.34044 -784.33167 0.97956151
91000 -3360.1679 635.52364 -3995.6916 762.08329 14896.628 -19658.028 292.86403 -203.5482 0.98030647
92000 -3333.994 666.22741 -4000.2214 780.85767 14874.475 -19658.425 307.01304 267.99257 0.97467696
93000 -3330.4971 651.12942 -3981.6265 733.87532 14940.996 -19659.1 300.05553 -526.24523 0.98893131
94000 -3354.5817 664.39741 -4018.9791 754.99855 14882.393 -19659.307 306.16973 -780.32893 0.96077912
95000 -3312.1413 655.16877 -3967.3101 716.81709 14972.147 -19659.775 301.91696 -492.99968 1.0003736
96000 -3334.6146 665.03826 -3999.6528 782.1841 14873.628 -19657.366 306.46505 866.90593 1.0094511
97000 -3360.8095 640.85175 -4001.6612 762.98405 14892.357 -19659.69 295.31934 170.74108 1.0117919
98000 -3317.8301 656.1979 -3974.028 784.12965 14901.217 -19661.303 302.3912 502.89547 0.98625233
99000 -3365.3336 620.04757 -3985.3812 725.83981 14947.068 -19660.647 285.73229 -599.5875 0.98754724
100000 -3424.2223 625.13175 -4049.354 784.54333 14823.791 -19659.33 288.0752 236.8686 1.0178446
101000 -3384.9158 635.04518 -4019.961 718.59682 14919.391 -19660.143 292.64354 -585.17723 1.0203038
102000 -3389.21 642.27452 -4031.4845 756.97025 14870.747 -19661.6 295.97499 -71.057469 1.003558
103000 -3382.5023 653.83898 -4036.3412 805.70766 14815.581 -19661.431 301.30416 1269.1149 1.0321631
104000 -3394.9283 648.60109 -4043.5294 753.89542 14861.136 -19661.466 298.89042 304.11019 1.0292524
105000 -3359.698 662.48213 -4022.1802 728.98523 14905.232 -19660.332 305.28712 -465.30457 1.0161266
106000 -3354.9197 647.65812 -4002.5778 805.62025 14847.558 -19658.489 298.45588 1173.77 1.0026531
107000 -3320.6917 684.932 -4005.6237 725.70763 14926.639 -19660.362 315.63254 -482.72539 0.99773376
108000 -3392.2613 651.11147 -4043.3728 805.84675 14805.912 -19657.462 300.04726 809.6814 1.0090936
109000 -3344.4238 651.61485 -3996.0386 739.02643 14919.441 -19658.097 300.27923 -436.46078 0.99540243
110000 -3347.1202 649.42072 -3996.5409 770.11624 14887.39 -19658.593 299.26812 330.9828 0.99991918
111000 -3353.7911 667.73954 -4021.5306 672.89881 14963.638 -19661.828 307.70986 -1882.6261 0.98797331
112000 -3350.3916 647.27266 -3997.6642 756.63903 14901.965 -19659.112 298.27825 -238.23736 0.98791398
113000 -3309.2625 650.72133 -3959.9838 710.21281 14984.97 -19658.662 299.86747 -158.9845 1.0074867
114000 -3384.6902 630.89701 -4015.5872 762.8435 14879.769 -19659.874 290.73197 111.63981 1.000779
115000 -3287.8822 694.22546 -3982.1077 716.31133 14956.653 -19657.98 319.91518 -1156.6803 0.96768463
116000 -3315.983 656.47561 -3972.4586 795.74337 14890.57 -19661.354 302.51918 753.65832 0.99129117
117000 -3348.667 625.25174 -3973.9187 790.55913 14892.915 -19661.033 288.13049 566.42984 0.98705817
118000 -3366.9224 635.82586 -4002.7482 755.38856 14899.869 -19662.229 293.00329 -198.51408 1.0009907
119000 -3305.0654 660.63677 -3965.7021 711.52258 14979.052 -19658.369 304.43674 -86.614123 1.0165993
120000 -3417.3375 622.00605 -4039.3435 727.77649 14893.102 -19663.165 286.63481 -293.14217 1.0251268
121000 -3357.918 674.81593 -4032.7339 727.11428 14898.167 -19660.766 310.97082 -633.79575 1.0079808
122000 -3360.3317 665.07838 -4025.4101 759.26263 14874.623 -19662.174 306.48354 151.45003 1.0213944
123000 -3412.0181 640.67875 -4052.6968 766.08001 14839.24 -19660.259 295.23962 205.95885 1.0205044
124000 -3278.8311 635.89219 -3914.7233 671.15345 15070.182 -19658.449 293.03386 -1183.6781 0.98797871
125000 -3386.4029 640.18891 -4026.5918 784.78353 14843.728 -19659.099 295.01389 325.74695 1.0026185
126000 -3433.9016 622.38584 -4056.2875 727.37366 14876.347 -19663.451 286.80982 -1038.9896 0.99778985
127000 -3349.3076 655.0774 -4004.385 763.37375 14883.51 -19656.035 301.87485 -218.4718 0.98529401
128000 -3339.0931 626.19766 -3965.2907 720.96067 14969.801 -19659.646 288.5664 -859.58403 0.97831242
129000 -3346.5322 680.51576 -4027.048 771.13094 14859.986 -19661.265 313.59744 324.004 1.0028283
130000 -3439.7255 635.6154 -4075.3409 805.01634 14776.315 -19661.649 292.90631 -115.49488 0.99844891
131000 -3307.7761 691.75317 -3999.5293 755.30916 14905.425 -19663.215 318.7759 81.880397 1.0031868
132000 -3388.2977 654.22524 -4042.5229 747.15553 14867.45 -19660.76 301.48216 190.52151 1.0254334
133000 -3384.94 654.35668 -4039.2967 748.8742 14870.882 -19661.092 301.54273 -541.01657 1.0071557
134000 -3407.6402 624.84343 -4032.4836 774.97903 14849.539 -19661.683 287.94234 133.81081 1.0071177
135000 -3359.6634 670.10754 -4029.771 756.31413 14870.242 -19659.474 308.80109 63.113655 1.0093123
136000 -3382.261 630.92636 -4013.1873 734.67421 14905.21 -19659.114 290.74549 -1083.8007 0.98719851
137000 -3365.9813 634.50886 -4000.4901 741.17998 14915.079 -19659.506 292.39639 -187.81356 0.99987926
138000 -3353.7085 646.75511 -4000.4636 815.12165 14837.948 -19657.096 298.03975 1649.4459 1.0237904
139000 -3380.2196 634.4666 -4014.6862 742.16735 14900.35 -19660.374 292.37692 -319.39752 1.0125335
140000 -3330.5989 657.0196 -3987.6185 752.66316 14914.623 -19659.716 302.76986 -318.68873 0.98117194
141000 -3367.4498 603.19547 -3970.6452 824.1362 14862.08 -19660.738 277.96646 1438.5379 0.98658599
142000 -3330.7577 668.74521 -3999.5029 664.85502 14989.466 -19657.795 308.1733 -1862.2996 0.98495754
143000 -3381.7701 608.32915 -3990.0993 723.50214 14945.969 -19662.92 280.33218 -633.19689 1.0014092
144000 -3410.3169 628.35826 -4038.6751 757.63746 14855.963 -19657.484 289.56205 -187.13502 1.0088411
145000 -3365.3473 647.06629 -4012.4136 742.0013 14903.442 -19661.697 298.18315 -421.16208 0.99408582
146000 -3376.8539 654.17852 -4031.0324 715.49185 14910.393 -19661.789 301.46063 -852.17172 1.0206474
147000 -3257.5396 700.88336 -3958.423 732.69568 14967.053 -19661.415 322.9833 307.93031 1.0028674
148000 -3370.6566 640.17598 -4010.8326 741.48808 14901.667 -19659.35 295.00793 -431.04255 0.99460872
149000 -3417.4353 636.74525 -4054.1806 762.29561 14838.793 -19659.835 293.42697 170.63908 1.0357165
150000 -3374.4532 645.7685 -4020.2217 740.60439 14897.529 -19661.726 297.58509 -284.00874 1.0080469
151000 -3342.683 650.39477 -3993.0778 741.32188 14921.249 -19659.531 299.71699 265.34275 1.0307513
152000 -3339.9678 666.9058 -4006.8736 781.55709 14865.062 -19658.412 307.32565 304.09161 0.999532
153000 -3392.5258 654.42152 -4046.9474 755.1475 14853.388 -19658.578 301.57261 -139.79905 1.0098517
154000 -3379.9628 643.77563 -4023.7385 810.93581 14822.067 -19661.222 296.66673 951.32837 0.99882612
155000 -3387.157 653.5319 -4040.6889 719.87271 14896.957 -19660.533 301.16265 -1187.5171 0.99050682
156000 -3337.9608 646.62242 -3984.5832 745.0894 14927.653 -19659.671 297.9786 -157.20261 0.99847283
157000 -3355.7815 643.98662 -3999.7681 814.39316 14841.752 -19660.628 296.76397 1175.8758 0.99591594
158000 -3278.6076 662.68104 -3941.2886 771.39393 14943.059 -19659.158 305.37879 646.7184 0.99937501
159000 -3322.9035 673.4448 -3996.3483 816.50684 14843.74 -19660.696 310.33897 1420.1814 1.0216189
160000 -3359.5945 662.50336 -4022.0979 753.49747 14881.129 -19662.166 305.2969 403.42443 1.0250673
161000 -3340.2143 660.52013 -4000.7344 833.29527 14821.175 -19658.452 304.38299 1690.2541 1.0145823
162000 -3315.1616 638.18042 -3953.342 733.51367 14969.511 -19659.934 294.08833 -11.410296 1.0148008
163000 -3414.8517 660.56527 -4075.417 784.94697 14796.249 -19660.745 304.40379 717.17786 1.0296659
164000 -3392.5227 635.49213 -4028.0149 744.10606 14885.663 -19659.894 292.84951 -484.79847 1.0092161
165000 -3370.5939 635.64081 -4006.2347 735.69635 14914.837 -19659.221 292.91802 -366.20675 1.0176318
166000 -3351.9259 662.73663 -4014.6625 754.47609 14887.005 -19659.53 305.4044 347.92099 1.0101698
167000 -3324.8585 682.5223 -4007.3808 741.55118 14906.258 -19658.32 314.5221 -312.59063 0.994102
168000 -3385.9671 608.49721 -3994.4643 799.73792 14864.419 -19661.057 280.40962 996.09172 1.017453
169000 -3363.1368 666.31755 -4029.4543 798.24615 14831.781 -19662.556 307.05458 1171.7075 1.0158424
170000 -3340.8253 654.42857 -3995.2538 695.60616 14966.164 -19660.825 301.57586 -1081.5065 0.99365107
171000 -3369.9132 647.91166 -4017.8249 779.49077 14860.846 -19663.261 298.57271 439.1861 1.0224981
172000 -3279.0991 675.98169 -3955.0807 808.81599 14890.264 -19657.617 311.50804 2078.4207 1.0214338
173000 -3346.3465 634.06962 -3980.4161 706.77967 14969.535 -19661.012 292.19398 -500.64414 1.0095511
174000 -3319.4978 675.05736 -3994.5551 752.95312 14909.169 -19659.612 311.08208 -164.78094 0.99105181
175000 -3419.6514 623.99952 -4043.6509 719.50252 14892.82 -19659.434 287.55345 -1023.3189 1.0021013
176000 -3365.6575 658.97556 -4024.6331 779.26542 14853.65 -19661.063 303.67121 452.22531 1.0169943
177000 -3376.2528 638.11848 -4014.3713 731.62896 14909.638 -19659.342 294.05979 -880.97848 0.99373891
178000 -3400.8487 673.42455 -4074.2732 832.06208 14749.718 -19659.167 310.32964 1337.4358 1.0166219
179000 -3316.1651 661.15445 -3977.3195 781.57106 14898.739 -19661.801 304.6753 989.22559 0.99713614
180000 -3363.0125 622.13259 -3985.145 735.01185 14936.549 -19660.757 286.69312 -724.92051 0.99852171
181000 -3419.7374 649.38245 -4069.1199 728.39068 14859.398 -19659.343 299.25049 -1000.9797 1.001436
182000 -3370.1782 639.49004 -4009.6683 740.02839 14907.731 -19660.171 294.69183 -233.58514 1.0045299
183000 -3390.4796 626.61079 -4017.0904 826.51423 14812.674 -19659.793 288.75678 1627.8211 1.0217672
184000 -3415.5959 649.88609 -4065.482 793.66482 14798.685 -19661.081 299.48258 417.93747 1.0033315
185000 -3397.5662 630.39485 -4027.961 768.92995 14859.523 -19659.862 290.50056 383.4633 1.020639
186000 -3418.3605 649.84969 -4068.2102 783.92147 14804.565 -19659.175 299.4658 72.04256 1.0115824
187000 -3432.4487 585.95407 -4018.4028 786.2218 14852.57 -19659.276 270.02122 336.11138 1.0021074
188000 -3373.1116 672.17332 -4045.2849 772.99626 14839.215 -19661.12 309.75305 -58.493651 0.98903714
189000 -3295.273 668.9156 -3964.1886 703.61731 14987.479 -19657.926 308.25182 -799.25148 0.98864366
190000 -3414.4996 625.65276 -4040.1524 783.95452 14836.123 -19662.015 288.3153 427.29632 1.016338
191000 -3347.84 630.45947 -3978.2995 734.98451 14943.479 -19659.113 290.53034 -484.20843 0.98702195
192000 -3377.5308 624.6704 -4002.2012 777.34284 14876.908 -19658.478 287.8626 393.02771 0.99136481
193000 -3337.0899 656.75025 -3993.8402 771.40143 14890.2 -19658.528 302.64574 284.94044 0.99909588
194000 -3373.4236 635.77963 -4009.2032 742.75456 14903.858 -19658.671 292.98199 -591.29578 0.98103585
195000 -3338.2396 634.71832 -3972.9579 718.30184 14965.507 -19659.862 292.49292 -971.9023 0.97301737
196000 -3384.8433 613.31046 -3998.1538 792.41129 14866.921 -19660.368 282.62768 849.20195 1.010842
197000 -3364.543 656.04681 -4020.5898 728.40423 14911.697 -19662.873 302.32158 -558.1508 1.0033262
198000 -3280.6737 667.84991 -3948.5237 721.09287 14984.947 -19657.751 307.76072 -372.17558 1.0083832
199000 -3353.5271 646.52939 -4000.0565 763.56646 14890.737 -19658.516 297.93573 90.341544 1.0047352
200000 -3429.7279 650.20138 -4079.9293 778.52437 14798.897 -19661.287 299.62787 450.35651 1.0265565
Loop time of 593.502 on 12 procs for 200000 steps with 1089 atoms
Performance: 29.115 ns/day, 0.824 hours/ns, 336.983 timesteps/s
93.0% CPU use with 12 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 250.43 | 272.64 | 290.68 | 84.1 | 45.94
Bond | 0.17363 | 0.32522 | 0.78092 | 39.2 | 0.05
Kspace | 131.23 | 148.53 | 171.54 | 115.0 | 25.03
Neigh | 21.673 | 21.699 | 21.732 | 0.4 | 3.66
Comm | 55.499 | 62.335 | 65.325 | 47.0 | 10.50
Output | 0.011747 | 0.012142 | 0.015849 | 1.0 | 0.00
Modify | 61.211 | 69.793 | 87.29 | 119.9 | 11.76
Other | | 18.17 | | | 3.06
Nlocal: 90.7500 ave 99 max 85 min
Histogram: 3 0 2 1 1 1 2 1 0 1
Nghost: 3840.92 ave 3901 max 3811 min
Histogram: 5 0 1 1 1 1 1 1 0 1
Neighs: 33120.1 ave 37893 max 30075 min
Histogram: 2 1 1 3 2 1 1 0 0 1
Total # of neighbors = 397441
Ave neighs/atom = 364.95960
Ave special neighs/atom = 2.0495868
Neighbor list builds = 8482
Dangerous builds = 4
reset_timestep 0
variable lambda equal ramp(1.0,0.0)
variable minusl equal 1.0-v_lambda
variable qC equal 0.48*v_lambda-0.24*(1.0-v_lambda)
variable qH equal 0.06*(1.0-v_lambda)
variable qF equal -0.12*v_lambda
fix ADAPT all adapt/fep 100000 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda atom charge 1 v_qC atom charge 2 v_qH atom charge 3 v_qF after yes
thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_qC v_qH v_qF
variable dlambda equal -0.05
variable minusdl equal 0.05
variable dqC equal (0.48+0.24)*v_dlambda
variable dqH equal -0.06*v_dlambda
variable dqF equal -0.12*v_dlambda
compute FEP all fep ${TK} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF volume yes
compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF volume yes
fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep
dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
dump_modify TRAJ element C H F H O
run 2000000
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
G vector (1/distance) = 0.26835398
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.025279937
estimated relative force accuracy = 7.6129779e-05
using double precision FFTW3
3d grid and FFT values/proc = 1859 144
FEP settings ...
temperature = 300.000000
tail no
lj/cut/coul/long/soft lambda 2-2 4-5
lj/cut/coul/long/soft lambda 3-3 4-5
1-1 charge
2-2 charge
3-3 charge
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 4 4 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair lj/cut/coul/long, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(3) neighbor class addition, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes
Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_qC v_qH v_qF
0 -3429.7922 650.20138 -4079.9936 778.52437 14663.799 -19526.253 299.62787 652.44739 1.0265565 1 0.48 0 -0.12
1000 -3316.147 658.1231 -3974.2701 736.85109 14807.902 -19523.733 303.27838 -374.05834 0.98874986 0.9995 0.47964 3e-05 -0.11994
2000 -3346.1753 662.04028 -4008.2156 772.1381 14740.56 -19523.952 305.08351 230.29372 0.99048821 0.999 0.47928 6e-05 -0.11988
3000 -3395.5137 623.68458 -4019.1983 758.32054 14742.14 -19523.896 287.40831 62.534607 0.99632008 0.9985 0.47892 9e-05 -0.11982
4000 -3407.0775 605.53996 -4012.6174 747.45276 14762.93 -19526.467 279.04685 -492.73002 1.0001818 0.998 0.47856 0.00012 -0.11976
5000 -3315.5869 667.24823 -3982.8351 724.51674 14810.461 -19522.26 307.48345 -534.4498 0.99131131 0.9975 0.4782 0.00015 -0.1197
6000 -3407.633 668.39348 -4076.0265 764.76222 14681.94 -19526.786 308.01121 -66.777361 1.0153356 0.997 0.47784 0.00018 -0.11964
7000 -3347.0654 655.01919 -4002.0846 762.70996 14755.155 -19525.1 301.84803 524.3365 1.0134287 0.9965 0.47748 0.00021 -0.11958
8000 -3388.4634 672.62935 -4061.0928 801.69089 14658.926 -19526.326 309.9632 941.71243 1.0157886 0.996 0.47712 0.00024 -0.11952
9000 -3349.0774 651.73515 -4000.8126 714.79969 14806.582 -19525.625 300.33467 -951.30645 0.99889458 0.9955 0.47676 0.00027 -0.11946
10000 -3344.2617 671.03066 -4015.2923 748.1027 14761.18 -19527.63 309.22649 -217.88653 0.99331505 0.995 0.4764 0.0003 -0.1194
11000 -3388.9249 630.6195 -4019.5444 781.24009 14720.119 -19525.396 290.60409 647.52766 1.018833 0.9945 0.47604 0.00033 -0.11934
12000 -3316.6725 674.94198 -3991.6145 740.21313 14790.934 -19526.62 311.02891 247.56906 1.0229001 0.994 0.47568 0.00036 -0.11928
13000 -3331.0683 694.54026 -4025.6086 743.59379 14754.047 -19528.066 320.06025 -269.57483 1.0012756 0.9935 0.47532 0.00039 -0.11922
14000 -3372.8192 654.88878 -4027.708 879.85374 14613.357 -19525.419 301.78793 2565.0727 1.0214491 0.993 0.47496 0.00042 -0.11916
15000 -3394.0234 632.76675 -4026.7901 741.28147 14754.354 -19525.677 291.59359 -121.18489 1.0106721 0.9925 0.4746 0.00045 -0.1191
16000 -3380.2598 621.41848 -4001.6783 764.34931 14754.516 -19524.847 286.36404 283.5008 1.0142803 0.992 0.47424 0.00048 -0.11904
17000 -3343.1928 643.01398 -3986.2067 766.74629 14769.036 -19525.243 296.31575 574.08533 1.0086823 0.9915 0.47388 0.00051 -0.11898
18000 -3283.0501 695.20455 -3978.2547 719.06398 14823.548 -19523.402 320.36638 -237.4498 1.0061319 0.991 0.47352 0.00054 -0.11892
19000 -3356.1499 648.68202 -4004.8319 742.16729 14771.989 -19521.159 298.92771 -99.795964 1.0149363 0.9905 0.47316 0.00057 -0.11886
20000 -3368.7851 671.11654 -4039.9016 769.60969 14710.973 -19524.276 309.26606 416.47459 1.0162699 0.99 0.4728 0.0006 -0.1188
21000 -3299.5729 658.1902 -3957.7631 782.2327 14782.407 -19525.62 303.3093 1071.3053 1.0035771 0.9895 0.47244 0.00063 -0.11874
22000 -3379.704 655.41174 -4035.1157 773.00058 14715.678 -19526.74 302.02892 -180.7041 0.97379694 0.989 0.47208 0.00066 -0.11868
23000 -3332.7458 649.99945 -3982.7453 764.36913 14773.902 -19525.066 299.53482 221.18832 0.98295716 0.9885 0.47172 0.00069 -0.11862
24000 -3332.7728 665.48827 -3998.2611 727.13455 14797.435 -19525.393 306.67242 -665.05711 0.99247118 0.988 0.47136 0.00072 -0.11856
25000 -3331.4489 639.2815 -3970.7304 747.05129 14802.546 -19524.678 294.59573 74.514679 0.97949206 0.9875 0.471 0.00075 -0.1185
26000 -3315.8965 676.6702 -3992.5667 736.52423 14793.158 -19526.328 311.82531 -268.41046 1.0064695 0.987 0.47064 0.00078 -0.11844
27000 -3375.5744 637.93345 -4013.5078 808.70132 14697.848 -19526.133 293.97452 1264.2137 1.0237858 0.9865 0.47028 0.00081 -0.11838
28000 -3330.9842 652.95273 -3983.9369 745.64061 14792.918 -19527.075 300.89576 147.37817 1.0073478 0.986 0.46992 0.00084 -0.11832
29000 -3341.6179 679.50986 -4021.1277 748.47673 14747.938 -19522.419 313.13389 -408.78642 1.0010407 0.9855 0.46956 0.00087 -0.11826
30000 -3425.7144 651.67542 -4077.3898 767.2653 14673.532 -19523.388 300.30714 -582.28209 0.99497661 0.985 0.4692 0.0009 -0.1182
31000 -3375.7436 625.36405 -4001.1077 813.90981 14704.239 -19525.488 288.18225 947.74344 0.99482559 0.9845 0.46884 0.00093 -0.11814
32000 -3336.3186 650.19288 -3986.5115 716.52359 14816.89 -19524.033 299.62395 -800.81289 0.99410777 0.984 0.46848 0.00096 -0.11808
33000 -3342.8213 651.41861 -3994.2399 734.01766 14793.177 -19523.14 300.1888 -520.651 0.98979761 0.9835 0.46812 0.00099 -0.11802
34000 -3330.6458 663.40144 -3994.0473 804.34206 14720.599 -19522.914 305.71076 1454.6935 1.0091323 0.983 0.46776 0.00102 -0.11796
35000 -3363.7457 631.47365 -3995.2193 740.98515 14785.072 -19525.693 290.9977 -442.7447 0.98836742 0.9825 0.4674 0.00105 -0.1179
36000 -3333.7323 653.45224 -3987.1845 747.00728 14788.459 -19526.52 301.12594 47.7627 1.006325 0.982 0.46704 0.00108 -0.11784
37000 -3351.8495 666.97891 -4018.8284 741.08423 14759.72 -19525.933 307.35934 31.73107 1.0087614 0.9815 0.46668 0.00111 -0.11778
38000 -3343.8362 629.03765 -3972.8738 772.3556 14776.905 -19527.508 289.87513 510.06236 0.99225864 0.981 0.46632 0.00114 -0.11772
39000 -3305.2908 659.2338 -3964.5246 767.43662 14786.512 -19524.224 303.79022 534.33232 0.99994426 0.9805 0.46596 0.00117 -0.11766
40000 -3325.7031 663.11915 -3988.8223 755.24634 14775.906 -19525.304 305.58068 165.20041 1.0079548 0.98 0.4656 0.0012 -0.1176
41000 -3291.4732 684.67697 -3976.1502 727.97422 14814.226 -19524.298 315.51502 38.990536 0.99616134 0.9795 0.46524 0.00123 -0.11754
42000 -3342.6418 652.58623 -3995.228 711.16249 14813.521 -19526.161 300.72686 -826.06443 0.99099131 0.979 0.46488 0.00126 -0.11748
43000 -3313.3322 672.59457 -3985.9267 767.16527 14766.742 -19525.403 309.94717 383.68079 1.0085393 0.9785 0.46452 0.00129 -0.11742
44000 -3428.0372 608.73228 -4036.7695 799.79542 14684.949 -19526.926 280.51795 831.71927 1.0158309 0.978 0.46416 0.00132 -0.11736
45000 -3328.4628 617.08608 -3945.5489 706.65853 14866.473 -19523.234 284.36757 -588.77586 0.99537853 0.9775 0.4638 0.00135 -0.1173
46000 -3320.1 661.62304 -3981.723 722.38962 14816.748 -19524.586 304.89124 -630.53844 1.0044489 0.977 0.46344 0.00138 -0.11724
47000 -3362.2712 635.99723 -3998.2685 776.41216 14745.944 -19525.879 293.08227 485.97845 1.0008195 0.9765 0.46308 0.00141 -0.11718
48000 -3431.041 626.32984 -4057.3708 769.63463 14694.175 -19525.316 288.62731 -718.26793 0.98948261 0.976 0.46272 0.00144 -0.11712
49000 -3378.4163 643.75979 -4022.1761 804.11682 14694.209 -19523.892 296.65944 574.36439 0.99562959 0.9755 0.46236 0.00147 -0.11706
50000 -3410.8796 624.62545 -4035.505 726.10793 14760.837 -19526.439 287.84189 -983.15774 0.98588725 0.975 0.462 0.0015 -0.117
51000 -3368.8633 648.51216 -4017.3754 782.5394 14722.971 -19525.837 298.84944 255.6867 1.0052081 0.9745 0.46164 0.00153 -0.11694
52000 -3379.8134 666.14958 -4045.963 767.93117 14707.672 -19524.484 306.97717 -46.940422 0.99723544 0.974 0.46128 0.00156 -0.11688
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75000 -3388.388 649.26191 -4037.6499 692.79407 14791.815 -19526.196 299.19494 -1886.8985 0.96722783 0.9625 0.453 0.00225 -0.1155
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77000 -3391.7096 616.16372 -4007.8733 748.60806 14762 -19521.519 283.94253 -180.84717 1.0017383 0.9615 0.45228 0.00231 -0.11538
78000 -3373.2147 660.33815 -4033.5529 680.80035 14806.488 -19526.66 304.29913 -2098.0696 0.99004866 0.961 0.45192 0.00234 -0.11532
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81000 -3348.6824 671.50319 -4020.1856 815.99464 14686.329 -19526.515 309.44424 1397.451 1.0117803 0.9595 0.45084 0.00243 -0.11514
82000 -3332.8474 643.72061 -3976.568 752.5341 14788.359 -19523.001 296.64138 295.36459 1.0110442 0.959 0.45048 0.00246 -0.11508
83000 -3413.6081 617.22958 -4030.8376 772.99259 14716.759 -19524.183 284.4337 151.07011 1.0022203 0.9585 0.45012 0.00249 -0.11502
84000 -3366.2983 682.32294 -4048.6212 798.4511 14669.61 -19522.972 314.43023 452.34814 0.99692972 0.958 0.44976 0.00252 -0.11496
85000 -3437.0694 621.00928 -4058.0787 792.37285 14672.445 -19526.594 286.17547 396.54017 1.0044991 0.9575 0.4494 0.00255 -0.1149
86000 -3351.1839 685.83427 -4037.0182 796.65994 14689.512 -19527.393 316.04833 866.23593 1.0052393 0.957 0.44904 0.00258 -0.11484
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88000 -3356.4128 653.09719 -4009.51 755.38704 14756.501 -19526.395 300.96232 294.97718 1.017813 0.956 0.44832 0.00264 -0.11472
89000 -3349.1313 639.77118 -3988.9025 808.32616 14718.91 -19522.554 294.82139 844.65132 1.0066324 0.9555 0.44796 0.00267 -0.11466
90000 -3275.5446 670.0201 -3945.5647 744.59841 14828.617 -19524.855 308.7608 553.36206 1.0128633 0.955 0.4476 0.0027 -0.1146
91000 -3396.3359 673.28976 -4069.6257 778.36173 14671.093 -19524.17 310.26753 199.88341 1.0119483 0.9545 0.44724 0.00273 -0.11454
92000 -3338.2026 677.50659 -4015.7092 766.27786 14736.888 -19525.76 312.21074 329.01655 1.0169114 0.954 0.44688 0.00276 -0.11448
93000 -3267.6499 711.72625 -3979.3762 750.62511 14787.739 -19524.55 327.97996 221.87556 0.98177864 0.9535 0.44652 0.00279 -0.11442
94000 -3326.2183 632.61946 -3958.8378 729.8182 14829.837 -19524.678 291.52571 -225.32829 0.99052306 0.953 0.44616 0.00282 -0.11436
95000 -3318.84 685.35794 -4004.1979 755.58257 14762.741 -19526.738 315.82883 305.3872 1.0077178 0.9525 0.4458 0.00285 -0.1143
96000 -3368.4322 643.97009 -4012.4022 771.32361 14734.952 -19525.508 296.75635 170.63879 0.99072037 0.952 0.44544 0.00288 -0.11424
97000 -3405.9197 659.06255 -4064.9823 760.35626 14695.092 -19526.711 303.7113 -349.6084 1.0126042 0.9515 0.44508 0.00291 -0.11418
98000 -3348.0375 623.30125 -3971.3387 725.85612 14823.654 -19526.199 287.23167 -417.72078 0.99941161 0.951 0.44472 0.00294 -0.11412
99000 -3399.3902 605.62766 -4005.0179 709.75747 14807.817 -19526.037 279.08727 -935.51705 0.99768809 0.9505 0.44436 0.00297 -0.11406
100000 -3338.2883 685.78371 -4024.072 752.07692 14743.655 -19525.485 316.02503 394.05297 1.0230751 0.95 0.444 0.003 -0.114
101000 -3356.2635 660.83713 -4017.1006 752.30566 14748.838 -19524.632 304.52907 400.89311 1.0358089 0.9495 0.44364 0.00303 -0.11394
102000 -3360.3048 663.38602 -4023.6908 710.03535 14784.689 -19522.697 305.70366 -752.12342 1.0145475 0.949 0.44328 0.00306 -0.11388
103000 -3286.9816 677.53505 -3964.5167 721.76078 14829.395 -19522.686 312.22386 -92.745997 1.0066875 0.9485 0.44292 0.00309 -0.11382
104000 -3348.8409 644.38983 -3993.2307 829.67067 14697.896 -19526.475 296.94977 1477.2794 1.0068707 0.948 0.44256 0.00312 -0.11376
105000 -3313.4294 663.26462 -3976.694 742.4558 14797.287 -19523.188 305.64771 -181.56419 0.99998055 0.9475 0.4422 0.00315 -0.1137
106000 -3358.8829 676.83243 -4035.7153 745.96473 14732.648 -19520.725 311.90007 -589.53861 0.99846236 0.947 0.44184 0.00318 -0.11364
107000 -3447.8342 640.35856 -4088.1928 771.43821 14657.715 -19524.158 295.09207 167.54917 1.0241261 0.9465 0.44148 0.00321 -0.11358
108000 -3397.5448 654.92292 -4052.4677 794.04645 14671.636 -19522.421 301.80367 293.10246 1.0004164 0.946 0.44112 0.00324 -0.11352
109000 -3363.7341 632.51169 -3996.2458 778.13914 14739.756 -19521.527 291.47605 648.09827 1.0106829 0.9455 0.44076 0.00327 -0.11346
110000 -3332.7648 624.00292 -3956.7677 829.954 14730.695 -19522.595 287.55501 1531.6721 0.99387773 0.945 0.4404 0.0033 -0.1134
111000 -3425.9527 622.39375 -4048.3465 844.20473 14627.751 -19525.596 286.81347 1013.2218 0.99215689 0.9445 0.44004 0.00333 -0.11334
112000 -3414.3586 661.7474 -4076.106 730.36685 14711.641 -19522.902 304.94854 -1237.8105 0.99130789 0.944 0.43968 0.00336 -0.11328
113000 -3398.9333 656.98454 -4055.9178 805.21413 14655.257 -19521.411 302.75371 219.66354 0.9768123 0.9435 0.43932 0.00339 -0.11322
114000 -3384.1992 660.42823 -4044.6275 854.24975 14621.641 -19523.691 304.34064 1199.6995 0.97452729 0.943 0.43896 0.00342 -0.11316
115000 -3412.9575 670.34903 -4083.3065 749.70933 14685.647 -19523.485 308.91237 -1085.1606 0.9812358 0.9425 0.4386 0.00345 -0.1131
116000 -3347.3787 651.81055 -3999.1893 818.06541 14703.369 -19525.204 300.36941 995.28414 0.98828879 0.942 0.43824 0.00348 -0.11304
117000 -3340.9482 657.08243 -3998.0307 755.22527 14766.886 -19525.291 302.79882 -121.01111 0.98395341 0.9415 0.43788 0.00351 -0.11298
118000 -3378.725 654.47885 -4033.2038 766.57808 14717.202 -19523.541 301.59902 -64.212477 1.009869 0.941 0.43752 0.00354 -0.11292
119000 -3368.6603 666.62814 -4035.2884 759.71292 14722.917 -19523.547 307.1977 -85.972919 1.0009424 0.9405 0.43716 0.00357 -0.11286
120000 -3370.2111 641.6914 -4011.9025 749.14131 14757.81 -19521.745 295.70627 -170.88196 1.0014179 0.94 0.4368 0.0036 -0.1128
121000 -3376.3063 656.47521 -4032.7816 722.5844 14761.7 -19522.27 302.519 -1054.5956 0.98978411 0.9395 0.43644 0.00363 -0.11274
122000 -3352.3946 661.41779 -4013.8124 713.87484 14789.467 -19522.488 304.79665 -731.12335 1.003422 0.939 0.43608 0.00366 -0.11268
123000 -3398.9465 669.92092 -4068.8674 789.60536 14662.603 -19524.531 308.71509 301.60789 1.0094544 0.9385 0.43572 0.00369 -0.11262
124000 -3420.2156 610.92661 -4031.1422 752.54797 14735.601 -19523.358 281.52914 -764.59727 0.98760053 0.938 0.43536 0.00372 -0.11256
125000 -3374.3958 659.37428 -4033.7701 762.79388 14720.865 -19522.95 303.85495 100.04607 0.99248663 0.9375 0.435 0.00375 -0.1125
126000 -3353.6653 653.29735 -4006.9627 803.82793 14709.397 -19523.925 301.05456 860.14666 1.0062619 0.937 0.43464 0.00378 -0.11244
127000 -3433.7436 639.85396 -4073.5976 764.55834 14676.382 -19520.462 294.85954 -135.09769 1.0297424 0.9365 0.43428 0.00381 -0.11238
128000 -3349.1681 650.4187 -3999.5868 738.32118 14784.995 -19526.112 299.72801 -454.1085 1.0054128 0.936 0.43392 0.00384 -0.11232
129000 -3345.9133 653.04406 -3998.9573 712.39772 14808.349 -19524.932 300.93784 -712.05275 1.0042291 0.9355 0.43356 0.00387 -0.11226
130000 -3396.5851 675.5545 -4072.1396 738.33555 14708.872 -19524.547 311.31117 -899.04933 0.99363257 0.935 0.4332 0.0039 -0.1122
131000 -3382.2889 598.40116 -3980.69 716.62138 14822.911 -19525.002 275.75713 -509.72611 1.0048622 0.9345 0.43284 0.00393 -0.11214
132000 -3359.7906 675.18473 -4034.9753 756.28915 14726.84 -19521.255 311.14077 -508.72305 0.99448082 0.934 0.43248 0.00396 -0.11208
133000 -3350.3684 650.98923 -4001.3577 685.52478 14829.644 -19522.264 299.99093 -1496.5218 0.99072475 0.9335 0.43212 0.00399 -0.11202
134000 -3444.6739 621.55687 -4066.2308 802.4654 14652.478 -19526.296 286.42782 79.349089 0.99504258 0.933 0.43176 0.00402 -0.11196
135000 -3350.3037 665.9969 -4016.3006 795.56602 14706.807 -19524.107 306.90681 467.86147 0.99474872 0.9325 0.4314 0.00405 -0.1119
136000 -3351.4316 665.02711 -4016.4587 742.43582 14758.197 -19521.941 306.45991 -502.84104 0.98376371 0.932 0.43104 0.00408 -0.11184
137000 -3327.1937 669.64205 -3996.8357 729.19357 14791.592 -19523.528 308.58658 -845.49826 0.99038229 0.9315 0.43068 0.00411 -0.11178
138000 -3343.2119 663.79763 -4007.0095 681.90152 14831.672 -19525.128 305.89334 -1352.2737 1.017572 0.931 0.43032 0.00414 -0.11172
139000 -3392.488 656.7003 -4049.1883 814.8701 14652.215 -19522.648 302.62272 1151.21 1.0099373 0.9305 0.42996 0.00417 -0.11166
140000 -3386.222 627.62694 -4013.8489 716.64457 14788.78 -19525.031 289.22504 -544.42365 1.0139284 0.93 0.4296 0.0042 -0.1116
141000 -3353.4858 648.98048 -4002.4662 776.98087 14736.242 -19521.85 299.06525 360.60167 1.0067201 0.9295 0.42924 0.00423 -0.11154
142000 -3358.6576 638.07084 -3996.7285 758.62336 14761.849 -19523.77 294.03784 377.18887 1.0005258 0.929 0.42888 0.00426 -0.11148
143000 -3306.2853 643.08477 -3949.3701 720.20964 14848.539 -19522.313 296.34837 -599.53887 0.97315922 0.9285 0.42852 0.00429 -0.11142
144000 -3370.8043 670.15027 -4040.9545 830.29135 14643.671 -19522.725 308.82078 1282.4964 1.0085257 0.928 0.42816 0.00432 -0.11136
145000 -3313.9961 648.61878 -3962.6149 764.60705 14790.45 -19522.808 298.89857 568.25007 0.99938071 0.9275 0.4278 0.00435 -0.1113
146000 -3398.549 628.85499 -4027.404 759.6628 14733.948 -19525.76 289.79096 -36.535154 1.014885 0.927 0.42744 0.00438 -0.11124
147000 -3356.7714 628.06554 -3984.8369 776.20861 14757.9 -19524.717 289.42716 635.97928 1.0037219 0.9265 0.42708 0.00441 -0.11118
148000 -3388.2212 669.53098 -4057.7522 829.8645 14630.974 -19524.166 308.5354 830.42589 0.99421435 0.926 0.42672 0.00444 -0.11112
149000 -3382.6304 660.71799 -4043.3484 720.26133 14755.137 -19523.063 304.47417 -1476.0641 0.96947498 0.9255 0.42636 0.00447 -0.11106
150000 -3379.6884 655.42636 -4035.1148 819.82293 14659.086 -19520.364 302.03566 462.68364 0.98432694 0.925 0.426 0.0045 -0.111
151000 -3407.4169 623.2507 -4030.6676 763.08548 14723.626 -19523.327 287.20837 -67.865876 0.99928193 0.9245 0.42564 0.00453 -0.11094
152000 -3323.1715 673.03968 -3996.2112 718.40708 14804.301 -19522.528 310.15229 -32.03858 1.0192211 0.924 0.42528 0.00456 -0.11088
153000 -3367.4421 648.09548 -4015.5376 756.12911 14745.743 -19523.512 298.65742 -438.46788 0.99250895 0.9235 0.42492 0.00459 -0.11082
154000 -3302.0794 663.40116 -3965.4805 749.94035 14800.288 -19523.017 305.71064 58.680347 0.98951888 0.923 0.42456 0.00462 -0.11076
155000 -3346.1968 664.14131 -4010.3381 808.48499 14698.36 -19521.114 306.05171 965.83683 0.99637627 0.9225 0.4242 0.00465 -0.1107
156000 -3397.0313 648.74332 -4045.7747 747.37043 14725.17 -19522.149 298.95596 -949.46995 0.98524904 0.922 0.42384 0.00468 -0.11064
157000 -3352.2777 676.39899 -4028.6767 756.63194 14732.564 -19521.613 311.70034 -327.47223 1.002516 0.9215 0.42348 0.00471 -0.11058
158000 -3336.0072 693.51675 -4029.5239 743.76504 14743.704 -19521.567 319.58859 -248.02512 1.0111463 0.921 0.42312 0.00474 -0.11052
159000 -3369.4692 649.82878 -4019.2979 803.31423 14696.185 -19524.016 299.45616 1165.8012 1.037986 0.9205 0.42276 0.00477 -0.11046
160000 -3405.4554 641.77409 -4047.2295 777.00062 14694.748 -19522.625 295.74438 765.83324 1.0320621 0.92 0.4224 0.0048 -0.1104
161000 -3354.4094 659.01938 -4013.4288 741.8715 14766.676 -19525.437 303.69141 -103.47054 1.0100646 0.9195 0.42204 0.00483 -0.11034
162000 -3459.597 622.54676 -4082.1438 764.32671 14677.831 -19526.584 286.88398 -364.67848 1.0135911 0.919 0.42168 0.00486 -0.11028
163000 -3342.7265 642.87922 -3985.6057 710.13794 14824.568 -19524.193 296.25365 -399.08213 1.0217099 0.9185 0.42132 0.00489 -0.11022
164000 -3348.2757 657.07772 -4005.3534 796.58285 14718.103 -19524.289 302.79665 751.34652 0.99430408 0.918 0.42096 0.00492 -0.11016
165000 -3402.1726 652.23418 -4054.4068 780.98349 14683.109 -19523.422 300.56463 -91.286366 0.99372202 0.9175 0.4206 0.00495 -0.1101
166000 -3431.8894 643.15997 -4075.0494 795.40699 14646.967 -19523.08 296.38302 148.54368 1.0024594 0.917 0.42024 0.00498 -0.11004
167000 -3362.1672 665.31708 -4027.4843 804.77397 14690.664 -19526.451 306.59353 712.24478 1.0000822 0.9165 0.41988 0.00501 -0.10998
168000 -3378.6599 650.53454 -4029.1945 747.70328 14742.54 -19522.196 299.7814 -340.06759 1.0008123 0.916 0.41952 0.00504 -0.10992
169000 -3394.7073 631.67685 -4026.3841 734.86025 14758.671 -19524.583 291.09134 -532.26576 1.0080548 0.9155 0.41916 0.00507 -0.10986
170000 -3365.3248 659.66508 -4024.9899 757.08363 14736.368 -19523.597 303.98896 -431.82803 0.98997987 0.915 0.4188 0.0051 -0.1098
171000 -3349.0243 626.26169 -3975.286 747.4303 14793.918 -19522.832 288.59591 -187.75148 1.0011985 0.9145 0.41844 0.00513 -0.10974
172000 -3340.5348 653.07443 -3993.6093 706.69627 14821.166 -19525.424 300.95184 -1102.1919 0.99359372 0.914 0.41808 0.00516 -0.10968
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1038000 -3335.4113 659.9987 -3995.41 769.79053 14742.013 -19512.185 304.1427 158.82009 1.0003844 0.481 0.10632 0.03114 -0.05772
1039000 -3354.4217 629.76565 -3984.1874 727.91921 14795.202 -19511.118 290.21061 -450.39438 1.006706 0.4805 0.10596 0.03117 -0.05766
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1041000 -3406.5182 595.4146 -4001.9328 757.23174 14748.164 -19514.11 274.38085 -166.15694 0.99153699 0.4795 0.10524 0.03123 -0.05754
1042000 -3332.9824 650.32712 -3983.3095 703.24958 14819.325 -19510.54 299.68581 -1098.4071 0.99881929 0.479 0.10488 0.03126 -0.05748
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1045000 -3298.184 661.44312 -3959.6272 760.97894 14783.978 -19511.534 304.80832 396.23613 1.0096321 0.4775 0.1038 0.03135 -0.0573
1046000 -3323.7451 665.89481 -3989.6399 735.12424 14780.437 -19510.829 306.85977 -127.12925 1.0076397 0.477 0.10344 0.03138 -0.05724
1047000 -3349.4939 656.68507 -4006.1789 765.54169 14732.183 -19511.369 302.6157 255.73585 1.0116887 0.4765 0.10308 0.03141 -0.05718
1048000 -3397.824 649.69231 -4047.5163 780.11629 14677.905 -19511.374 299.39328 -16.791396 1.005943 0.476 0.10272 0.03144 -0.05712
1049000 -3358.2121 634.34693 -3992.5591 705.05405 14808.123 -19513.855 292.32177 -1334.4115 0.98412492 0.4755 0.10236 0.03147 -0.05706
1050000 -3258.0819 702.85146 -3960.9334 715.45997 14828.924 -19512.967 323.89025 -74.365064 1.0147283 0.475 0.102 0.0315 -0.057
1051000 -3340.4823 673.90829 -4014.3906 810.54646 14682.178 -19513.051 310.55256 1095.9767 1.013074 0.4745 0.10164 0.03153 -0.05694
1052000 -3349.9209 648.59997 -3998.5209 703.85529 14804.726 -19514.063 298.8899 -1114.0877 1.0082743 0.474 0.10128 0.03156 -0.05688
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1054000 -3326.5892 652.19211 -3978.7813 787.23048 14738.936 -19512.748 300.54524 744.67209 0.98858295 0.473 0.10056 0.03162 -0.05676
1055000 -3374.4912 626.48744 -4000.9786 747.18758 14756.68 -19513.405 288.69993 35.537445 1.0076515 0.4725 0.1002 0.03165 -0.0567
1056000 -3356.4655 642.9659 -3999.4314 768.91117 14738.925 -19512.716 296.29359 627.12176 1.0281268 0.472 0.09984 0.03168 -0.05664
1057000 -3281.4259 672.81085 -3954.2368 794.12567 14755.511 -19511.411 310.04684 976.91884 1.0004109 0.4715 0.09948 0.03171 -0.05658
1058000 -3393.1976 657.92652 -4051.1241 774.28384 14682.616 -19512.658 303.18779 704.81356 1.0334849 0.471 0.09912 0.03174 -0.05652
1059000 -3424.0399 628.75833 -4052.7982 802.02804 14654.76 -19514.073 289.74641 995.49154 1.0339761 0.4705 0.09876 0.03177 -0.05646
1060000 -3321.1225 670.58294 -3991.7054 775.06804 14742.151 -19513.433 309.02017 744.90854 1.0290876 0.47 0.0984 0.0318 -0.0564
1061000 -3431.5297 619.14082 -4050.6705 726.28031 14729.798 -19512.953 285.31444 -743.12377 1.0092925 0.4695 0.09804 0.03183 -0.05634
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1063000 -3373.4385 632.70617 -4006.1447 778.95082 14721.479 -19513.181 291.56567 500.93482 1.0053451 0.4685 0.09732 0.03189 -0.05622
1064000 -3417.6569 598.16508 -4015.822 729.2076 14760.852 -19513.336 275.64834 -838.60334 0.98964414 0.468 0.09696 0.03192 -0.05616
1065000 -3366.8793 660.3271 -4027.2064 746.14681 14728.744 -19510.35 304.29404 -273.23699 1.0063608 0.4675 0.0966 0.03195 -0.0561
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1067000 -3396.3481 621.19597 -4017.5441 754.68856 14734.311 -19512.745 286.26151 -332.7688 0.98605419 0.4665 0.09588 0.03201 -0.05598
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1070000 -3392.6763 646.80301 -4039.4793 786.33103 14681.954 -19513.548 298.06182 33.375674 0.98756016 0.465 0.0948 0.0321 -0.0558
1071000 -3413.9911 615.60838 -4029.5995 795.50103 14683.287 -19514.796 283.68661 563.92588 1.0096321 0.4645 0.09444 0.03213 -0.05574
1072000 -3374.5022 638.1257 -4012.6279 752.21382 14741.436 -19511.409 294.06311 297.66181 1.0283443 0.464 0.09408 0.03216 -0.05568
1073000 -3397.6109 643.90103 -4041.512 719.35665 14747.615 -19513.986 296.72452 -747.2515 1.0204583 0.4635 0.09372 0.03219 -0.05562
1074000 -3343.1625 661.52522 -4004.6877 721.70499 14781.054 -19513.93 304.84616 -988.12955 0.99129196 0.463 0.09336 0.03222 -0.05556
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1076000 -3313.6769 685.63138 -3999.3083 754.3698 14749.935 -19510.12 315.95483 1.5898019 1.0050142 0.462 0.09264 0.03228 -0.05544
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1078000 -3300.5484 655.04448 -3955.5929 734.02371 14816.251 -19512.757 301.85968 145.1193 1.018399 0.461 0.09192 0.03234 -0.05532
1079000 -3338.9398 648.10578 -3987.0456 750.69351 14770.544 -19513.302 298.66217 -99.96249 1.00264 0.4605 0.09156 0.03237 -0.05526
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1081000 -3394.2927 642.77478 -4037.0675 799.10645 14668.664 -19512.005 296.20552 380.7955 0.9991943 0.4595 0.09084 0.03243 -0.05514
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1085000 -3417.0292 632.56505 -4049.5942 786.37661 14669.581 -19512.296 291.50064 652.13537 1.016127 0.4575 0.0894 0.03255 -0.0549
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1091000 -3346.3596 657.59825 -4003.9578 753.16127 14748.332 -19511.573 303.03652 -181.14975 0.99750093 0.4545 0.08724 0.03273 -0.05454
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1101000 -3413.6454 638.61285 -4052.2583 840.09359 14614.72 -19511.254 294.28761 1412.7838 1.0139119 0.4495 0.08364 0.03303 -0.05394
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1111000 -3350.9576 653.86838 -4004.826 848.99437 14649.966 -19509.022 301.31771 1810.2927 1.005213 0.4445 0.08004 0.03333 -0.05334
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1878000 -3380.3178 664.8781 -4045.1959 753.76036 14707.131 -19512.22 306.39124 104.05456 1.0223021 0.061 -0.19608 0.05634 -0.00732
1879000 -3416.0335 658.60391 -4074.6374 796.56008 14636.984 -19513.272 303.49995 776.12632 1.0375098 0.0605 -0.19644 0.05637 -0.00726
1880000 -3373.1204 641.63359 -4014.754 696.77407 14798.483 -19515.907 295.67963 -1439.0649 1.0117017 0.06 -0.1968 0.0564 -0.0072
1881000 -3389.7006 645.68856 -4035.3892 749.41036 14717.788 -19508.707 297.54826 102.94063 1.0270292 0.0595 -0.19716 0.05643 -0.00714
1882000 -3388.2678 662.83771 -4051.1055 782.73422 14672.554 -19513.507 305.45098 626.08506 1.0168835 0.059 -0.19752 0.05646 -0.00708
1883000 -3364.8776 654.93056 -4019.8082 848.44339 14641.931 -19514.603 301.80718 1677.7578 0.99734323 0.0585 -0.19788 0.05649 -0.00702
1884000 -3331.3722 658.99089 -3990.3631 721.67566 14789.773 -19509.561 303.67828 -437.53817 1.0182305 0.058 -0.19824 0.05652 -0.00696
1885000 -3393.4228 628.20964 -4021.6325 767.2767 14716.731 -19511.184 289.49357 162.21564 1.0095124 0.0575 -0.1986 0.05655 -0.0069
1886000 -3410.7442 661.68549 -4072.4296 816.73728 14617.939 -19513.145 304.92001 919.44327 1.0079542 0.057 -0.19896 0.05658 -0.00684
1887000 -3397.503 649.0555 -4046.5585 762.54842 14696.934 -19512.134 299.09982 -1035.2614 0.9650423 0.0565 -0.19932 0.05661 -0.00678
1888000 -3394.3936 636.61864 -4031.0122 749.59146 14729.943 -19516.35 293.36863 -374.51654 0.99685784 0.056 -0.19968 0.05664 -0.00672
1889000 -3353.1635 649.47949 -4002.643 724.05843 14777.726 -19511.82 299.29521 -744.14287 0.99557552 0.0555 -0.20004 0.05667 -0.00666
1890000 -3389.8178 687.02853 -4076.8463 775.08081 14652.17 -19511.418 316.59867 56.377202 1.0123354 0.055 -0.2004 0.0567 -0.0066
1891000 -3368.7851 671.62031 -4040.4054 750.13738 14718.195 -19513.415 309.49821 -385.79338 1.0155045 0.0545 -0.20076 0.05673 -0.00654
1892000 -3344.7175 650.80334 -3995.5208 689.40894 14823.392 -19513.916 299.90527 -1698.9011 0.99308704 0.054 -0.20112 0.05676 -0.00648
1893000 -3348.6824 673.66254 -4022.3449 723.95992 14758.093 -19510.356 310.43931 -529.0114 1.002171 0.0535 -0.20148 0.05679 -0.00642
1894000 -3365.4165 640.35066 -4005.7672 724.61454 14779.278 -19514.001 295.08843 -721.72689 0.99770389 0.053 -0.20184 0.05682 -0.00636
1895000 -3402.0548 654.88729 -4056.942 772.98573 14676.884 -19511.654 301.78724 34.437001 1.0209836 0.0525 -0.2022 0.05685 -0.0063
1896000 -3357.6037 667.42943 -4025.0331 735.32564 14747.702 -19512.935 307.56696 -596.64205 0.99977884 0.052 -0.20256 0.05688 -0.00624
1897000 -3369.9489 656.90189 -4026.8508 795.13108 14683.025 -19509.766 302.71562 538.58558 0.99148534 0.0515 -0.20292 0.05691 -0.00618
1898000 -3314.0382 644.87681 -3958.915 724.43084 14821.363 -19511.129 297.17418 -514.55857 0.99244773 0.051 -0.20328 0.05694 -0.00612
1899000 -3292.8915 715.00682 -4007.8983 748.65212 14752.171 -19514.451 329.49172 -372.85457 0.99704543 0.0505 -0.20364 0.05697 -0.00606
1900000 -3367.1955 634.54691 -4001.7424 743.29191 14762.308 -19512.826 292.41393 -427.88865 1.0003735 0.05 -0.204 0.057 -0.006
1901000 -3405.3734 609.89497 -4015.2683 746.58224 14744.394 -19513.452 281.05374 -338.31138 0.99614645 0.0495 -0.20436 0.05703 -0.00594
1902000 -3425.8527 639.79464 -4065.6473 804.50843 14637.784 -19513.621 294.8322 777.55477 1.034818 0.049 -0.20472 0.05706 -0.00588
1903000 -3359.6975 685.84673 -4045.5442 739.34366 14721.481 -19512.268 316.05407 -943.23376 0.99216574 0.0485 -0.20508 0.05709 -0.00582
1904000 -3375.7405 638.97529 -4014.7158 744.35743 14754.195 -19517.761 294.45463 -457.82533 0.98398253 0.048 -0.20544 0.05712 -0.00576
1905000 -3361.0041 648.47319 -4009.4772 795.30455 14704.035 -19513.896 298.83148 944.93777 1.0079192 0.0475 -0.2058 0.05715 -0.0057
1906000 -3343.7798 637.51086 -3981.2906 788.14441 14736.94 -19512.566 293.77978 826.29251 1.0047524 0.047 -0.20616 0.05718 -0.00564
1907000 -3361.5893 675.45814 -4037.0474 812.04274 14656.5 -19512.042 311.26677 563.86178 0.99270516 0.0465 -0.20652 0.05721 -0.00558
1908000 -3351.8717 641.68386 -3993.5556 774.33426 14735.811 -19509.42 295.7028 616.49628 1.0045389 0.046 -0.20688 0.05724 -0.00552
1909000 -3335.5204 665.44366 -4000.9641 751.01042 14761.11 -19515.301 306.65186 6.5370044 0.99445299 0.0455 -0.20724 0.05727 -0.00546
1910000 -3367.5367 654.84619 -4022.3829 748.75672 14736.653 -19513.822 301.7683 -603.79436 0.99760776 0.045 -0.2076 0.0573 -0.0054
1911000 -3356.2363 659.31287 -4015.5492 770.17019 14723.94 -19515.042 303.82665 331.89585 1.0010995 0.0445 -0.20796 0.05733 -0.00534
1912000 -3417.4875 632.47626 -4049.9637 740.27012 14719.171 -19515.975 291.45972 -455.10719 1.0050657 0.044 -0.20832 0.05736 -0.00528
1913000 -3388.3221 642.52482 -4030.847 768.17415 14708.62 -19514.71 296.09033 64.351984 1.0165019 0.0435 -0.20868 0.05739 -0.00522
1914000 -3407.1624 629.04582 -4036.2083 710.68417 14761.311 -19514.691 289.8789 -1556.9291 0.98218933 0.043 -0.20904 0.05742 -0.00516
1915000 -3400.4163 647.59398 -4048.0103 764.151 14695.809 -19513.922 298.42632 -473.6418 1.0029582 0.0425 -0.2094 0.05745 -0.0051
1916000 -3382.4959 635.26612 -4017.7621 747.34618 14741.643 -19513.898 292.74535 22.757241 1.0073167 0.042 -0.20976 0.05748 -0.00504
1917000 -3431.5758 634.11451 -4065.6903 760.96373 14679.443 -19513.639 292.21467 -440.202 1.0067761 0.0415 -0.21012 0.05751 -0.00498
1918000 -3424.8339 633.04517 -4057.879 722.38856 14726.366 -19513.555 291.72189 -1130.5894 1.0158187 0.041 -0.21048 0.05754 -0.00492
1919000 -3378.826 631.21757 -4010.0436 713.13519 14783.176 -19513.946 290.87969 -912.96669 1.0099382 0.0405 -0.21084 0.05757 -0.00486
1920000 -3360.4859 658.43125 -4018.9171 782.3485 14707.411 -19512.066 303.42038 776.36864 1.0060219 0.04 -0.2112 0.0576 -0.0048
1921000 -3368.9105 671.10143 -4040.0119 801.32302 14665.935 -19512.695 309.2591 843.91576 1.0279755 0.0395 -0.21156 0.05763 -0.00474
1922000 -3337.1715 621.80936 -3958.9808 691.38218 14860.617 -19515.108 286.54417 -940.28987 1.0168103 0.039 -0.21192 0.05766 -0.00468
1923000 -3362.1375 660.78444 -4022.9219 791.91608 14695.798 -19515.516 304.50479 936.8575 1.0242035 0.0385 -0.21228 0.05769 -0.00462
1924000 -3391.3059 667.44228 -4058.7482 768.48046 14680.909 -19514.852 307.57288 -39.130953 1.0063643 0.038 -0.21264 0.05772 -0.00456
1925000 -3290.7103 680.74629 -3971.4566 683.4031 14854.506 -19515.582 313.70367 -1791.9775 0.9851916 0.0375 -0.213 0.05775 -0.0045
1926000 -3351.9911 657.83886 -4009.8299 758.50586 14737.669 -19512.354 303.1474 -262.41319 1.0047198 0.037 -0.21336 0.05778 -0.00444
1927000 -3396.0523 655.0783 -4051.1306 757.91098 14699.614 -19512.2 301.87527 -208.00882 1.0031562 0.0365 -0.21372 0.05781 -0.00438
1928000 -3380.2733 680.60244 -4060.8757 776.69088 14671.022 -19514.049 313.63738 373.35676 1.0258711 0.036 -0.21408 0.05784 -0.00432
1929000 -3365.9441 691.36722 -4057.3113 827.97406 14621.262 -19513.483 318.59804 1711.8575 1.0562509 0.0355 -0.21444 0.05787 -0.00426
1930000 -3361.0883 647.97522 -4009.0635 721.40457 14775.118 -19512.609 298.602 -630.03557 1.0214544 0.035 -0.2148 0.0579 -0.0042
1931000 -3422.852 635.64621 -4058.4982 755.57814 14694.339 -19513.926 292.92051 -155.92944 1.0100235 0.0345 -0.21516 0.05793 -0.00414
1932000 -3417.3254 653.21977 -4070.5452 793.41539 14646.312 -19514.792 301.01881 229.29891 1.0067909 0.034 -0.21552 0.05796 -0.00408
1933000 -3379.8497 644.54053 -4024.3902 806.43938 14678.163 -19514.801 297.01922 801.4932 1.0143301 0.0335 -0.21588 0.05799 -0.00402
1934000 -3382.4366 658.50997 -4040.9466 693.39655 14774.338 -19513.826 303.45666 -1563.9017 1.0168434 0.033 -0.21624 0.05802 -0.00396
1935000 -3447.501 644.75586 -4092.2568 768.34506 14646.703 -19513.255 297.11845 -377.04136 1.0110739 0.0325 -0.2166 0.05805 -0.0039
1936000 -3370.4951 694.26279 -4064.7579 801.29323 14644.189 -19515.145 319.93239 800.7963 1.0149963 0.032 -0.21696 0.05808 -0.00384
1937000 -3363.49 681.26464 -4044.7547 719.81561 14744.05 -19511.929 313.94254 -1153.9336 0.99318823 0.0315 -0.21732 0.05811 -0.00378
1938000 -3375.5892 655.78657 -4031.3758 813.09493 14665.707 -19513.478 302.20166 515.39207 0.99176515 0.031 -0.21768 0.05814 -0.00372
1939000 -3347.9174 654.36567 -4002.2831 719.75832 14785.213 -19510.983 301.54687 -805.08436 0.99837651 0.0305 -0.21804 0.05817 -0.00366
1940000 -3357.2522 641.54314 -3998.7954 761.65568 14746.413 -19510.67 295.63795 152.69921 1.01035 0.03 -0.2184 0.0582 -0.0036
1941000 -3382.0593 658.05416 -4040.1135 785.71607 14682.52 -19513.803 303.24661 653.11461 1.0313916 0.0295 -0.21876 0.05823 -0.00354
1942000 -3368.7008 650.36817 -4019.0689 751.75036 14738.699 -19511.902 299.70473 -121.04492 0.99583306 0.029 -0.21912 0.05826 -0.00348
1943000 -3394.8867 637.82653 -4032.7133 749.13685 14726.513 -19512.612 293.92525 -214.44073 1.0139293 0.0285 -0.21948 0.05829 -0.00342
1944000 -3351.1804 664.83024 -4016.0107 755.73546 14739.681 -19515.13 306.36919 -333.47662 0.99272548 0.028 -0.21984 0.05832 -0.00336
1945000 -3368.1058 635.294 -4003.3998 795.91797 14710.48 -19512.182 292.7582 187.74393 0.97908394 0.0275 -0.2202 0.05835 -0.0033
1946000 -3399.432 648.17489 -4047.6069 774.78755 14686.437 -19512.858 298.69402 81.297752 0.99832353 0.027 -0.22056 0.05838 -0.00324
1947000 -3339.2428 676.86316 -4016.1059 758.2764 14734.667 -19511.701 311.91423 240.25205 1.0087668 0.0265 -0.22092 0.05841 -0.00318
1948000 -3319.0831 663.81983 -3982.9029 723.41993 14799.666 -19512.219 305.90357 -684.52878 1.0147301 0.026 -0.22128 0.05844 -0.00312
1949000 -3347.2087 639.37501 -3986.5838 769.51883 14750.843 -19509.969 294.63883 223.28838 0.99678557 0.0255 -0.22164 0.05847 -0.00306
1950000 -3385.129 615.46576 -4000.5947 733.706 14775.222 -19513.055 283.62089 -451.98283 0.99642529 0.025 -0.222 0.0585 -0.003
1951000 -3386.5346 644.86456 -4031.3991 792.52367 14684.14 -19512.005 297.16854 345.33135 1.0048035 0.0245 -0.22236 0.05853 -0.00294
1952000 -3408.3129 653.90113 -4062.2141 723.42101 14727.676 -19518.183 301.3328 -1228.8635 0.99931433 0.024 -0.22272 0.05856 -0.00288
1953000 -3332.8408 666.22564 -3999.0665 728.18306 14783.242 -19513.884 307.01222 -363.62345 1.0045011 0.0235 -0.22308 0.05859 -0.00282
1954000 -3355.2076 652.529 -4007.7366 769.30421 14730.394 -19512.908 300.70049 390.47161 0.99602796 0.023 -0.22344 0.05862 -0.00276
1955000 -3311.454 649.93521 -3961.3892 686.01034 14860.788 -19514.167 299.50521 -1169.2651 1.0052481 0.0225 -0.2238 0.05865 -0.0027
1956000 -3374.0847 626.34577 -4000.4305 762.84775 14744.612 -19513.044 288.63465 -118.43152 0.9972557 0.022 -0.22416 0.05868 -0.00264
1957000 -3336.3777 680.01539 -4016.3931 732.10555 14758.861 -19513.015 313.36686 -482.98565 1.0039742 0.0215 -0.22452 0.05871 -0.00258
1958000 -3340.4316 636.82221 -3977.2538 723.68443 14809.013 -19513.572 293.46244 -343.64384 1.0101305 0.021 -0.22488 0.05874 -0.00252
1959000 -3301.0441 683.32107 -3984.3652 746.78377 14777.973 -19513.939 314.89019 -154.39831 0.99109792 0.0205 -0.22524 0.05877 -0.00246
1960000 -3366.3216 689.34543 -4055.667 730.5799 14720.562 -19512.244 317.66636 -982.45815 1.0111607 0.02 -0.2256 0.0588 -0.0024
1961000 -3364.6103 672.90566 -4037.516 758.28201 14714.256 -19514.273 310.09053 -288.03762 0.99151146 0.0195 -0.22596 0.05883 -0.00234
1962000 -3370.5285 634.10059 -4004.6291 743.88928 14761.728 -19513.841 292.20825 -182.40276 1.0007865 0.019 -0.22632 0.05886 -0.00228
1963000 -3319.6103 664.82078 -3984.4311 687.47057 14836.747 -19514.887 306.36483 -1818.1311 0.97504978 0.0185 -0.22668 0.05889 -0.00222
1964000 -3450.0922 636.10069 -4086.1929 801.65471 14619.432 -19513.165 293.12995 122.89 1.0058733 0.018 -0.22704 0.05892 -0.00216
1965000 -3383.0198 635.14834 -4018.1681 735.78473 14754.628 -19513.123 292.69108 -218.84875 1.0116609 0.0175 -0.2274 0.05895 -0.0021
1966000 -3350.082 664.57757 -4014.6595 782.32486 14711.24 -19513.239 306.25275 398.0497 0.99912187 0.017 -0.22776 0.05898 -0.00204
1967000 -3382.0014 650.42426 -4032.4257 807.02834 14666.785 -19511.314 299.73058 560.80377 1.0049448 0.0165 -0.22812 0.05901 -0.00198
1968000 -3360.9038 698.24583 -4059.1496 717.86043 14730.031 -19512.701 321.76786 -1020.1849 1.0164553 0.016 -0.22848 0.05904 -0.00192
1969000 -3375.9654 607.9969 -3983.9623 683.40537 14841.489 -19514.205 280.17906 -1270.4944 0.99511213 0.0155 -0.22884 0.05907 -0.00186
1970000 -3324.381 680.6495 -4005.0305 765.58538 14738.691 -19514.206 313.65907 215.23003 1.0022697 0.015 -0.2292 0.0591 -0.0018
1971000 -3378.422 670.82895 -4049.251 759.68696 14699.226 -19515.587 309.13353 -338.95286 1.0010231 0.0145 -0.22956 0.05913 -0.00174
1972000 -3314.9636 684.18635 -3999.15 715.71413 14791.022 -19509.538 315.28893 -714.38633 0.99430944 0.014 -0.22992 0.05916 -0.00168
1973000 -3355.8756 646.15861 -4002.0342 789.38644 14718.241 -19513.884 297.76487 596.5129 1.001709 0.0135 -0.23028 0.05919 -0.00162
1974000 -3350.6197 646.94585 -3997.5656 768.57552 14738.914 -19512.385 298.12764 580.2788 1.0119403 0.013 -0.23064 0.05922 -0.00156
1975000 -3383.9394 623.25227 -4007.1916 783.87537 14718.304 -19513.527 287.20909 211.70391 0.99268413 0.0125 -0.231 0.05925 -0.0015
1976000 -3340.5208 660.11215 -4000.6329 804.04086 14703.277 -19513.699 304.19498 860.50953 0.98894151 0.012 -0.23136 0.05928 -0.00144
1977000 -3415.9422 641.61569 -4057.5579 745.87443 14708.085 -19514.485 295.67139 -493.96616 1.0009242 0.0115 -0.23172 0.05931 -0.00138
1978000 -3384.7971 642.45721 -4027.2544 791.74999 14689.168 -19514.153 296.05918 648.26298 1.0171043 0.011 -0.23208 0.05934 -0.00132
1979000 -3383.9484 668.78414 -4052.7326 729.00482 14729.453 -19515.042 308.19124 -872.86526 1.0090904 0.0105 -0.23244 0.05937 -0.00126
1980000 -3423.0478 638.96765 -4062.0154 734.97726 14708.815 -19511.87 294.4511 -833.46967 0.98601625 0.01 -0.2328 0.0594 -0.0012
1981000 -3432.9124 627.74413 -4060.6565 725.05056 14722.438 -19513.286 289.27905 -1072.7844 1.0063827 0.0095 -0.23316 0.05943 -0.00114
1982000 -3333.5074 650.32736 -3983.8347 715.25286 14806.545 -19511.736 299.68592 -768.30199 0.99640626 0.009 -0.23352 0.05946 -0.00108
1983000 -3318.9243 663.30397 -3982.2283 766.27795 14759.714 -19512.359 305.66585 400.93265 1.0143838 0.0085 -0.23388 0.05949 -0.00102
1984000 -3327.8544 638.49178 -3966.3462 706.84427 14834.328 -19512.777 294.23182 -563.35201 1.0021225 0.008 -0.23424 0.05952 -0.00096
1985000 -3316.3082 667.1638 -3983.472 781.57141 14741.439 -19511.257 307.44454 1108.4228 1.0147735 0.0075 -0.2346 0.05955 -0.0009
1986000 -3359.799 654.0139 -4013.8129 755.46507 14740.399 -19514.718 301.38476 -767.47996 0.97481387 0.007 -0.23496 0.05958 -0.00084
1987000 -3338.3465 640.61379 -3978.9603 740.9514 14786.268 -19511.954 295.20968 63.240693 1.0014847 0.0065 -0.23532 0.05961 -0.00078
1988000 -3386.0627 670.81503 -4056.8778 785.38211 14668.07 -19513.994 309.12712 438.14504 1.0175472 0.006 -0.23568 0.05964 -0.00072
1989000 -3393.7389 660.55498 -4054.2939 812.94272 14639.956 -19512.764 304.39905 757.18301 1.0199076 0.0055 -0.23604 0.05967 -0.00066
1990000 -3381.604 633.57831 -4015.1823 710.12738 14785.109 -19514.744 291.96757 -1180.5073 0.99682796 0.005 -0.2364 0.0597 -0.0006
1991000 -3320.8565 666.95176 -3987.8083 716.52836 14801.887 -19512.748 307.34683 -731.1691 1.0104041 0.0045 -0.23676 0.05973 -0.00054
1992000 -3390.8049 647.8865 -4038.6914 769.43725 14700.547 -19512.945 298.56112 462.08567 1.0378717 0.004 -0.23712 0.05976 -0.00048
1993000 -3380.8313 648.182 -4029.0133 813.98714 14663.027 -19512.562 298.69729 1003.0657 1.0185095 0.0035 -0.23748 0.05979 -0.00042
1994000 -3334.6508 639.76272 -3974.4135 705.87716 14827.452 -19514.786 294.81749 -574.4086 1.0139231 0.003 -0.23784 0.05982 -0.00036
1995000 -3369.2521 659.95155 -4029.2037 765.16172 14713.58 -19516.554 304.12098 584.96703 1.0279924 0.0025 -0.2382 0.05985 -0.0003
1996000 -3366.8372 653.9485 -4020.7857 686.42484 14798.949 -19512.114 301.35463 -1590.9845 0.99476263 0.002 -0.23856 0.05988 -0.00024
1997000 -3361.5882 645.94288 -4007.5311 775.07709 14726.214 -19514.024 297.66545 403.49137 1.0105895 0.0015 -0.23892 0.05991 -0.00018
1998000 -3409.9572 657.56765 -4067.5248 804.88678 14634.477 -19512.308 303.02242 480.88575 1.0044005 0.001 -0.23928 0.05994 -0.00012
1999000 -3401.9817 633.53895 -4035.5207 829.13487 14641.945 -19511.251 291.94943 1642.859 1.0234578 0.0005 -0.23964 0.05997 -6e-05
2000000 -3374.8975 656.57425 -4031.4718 764.1913 14714.782 -19517.051 302.56464 -75.447363 1.0058628 0 -0.24 0.06 -0
Loop time of 5880.22 on 12 procs for 2000000 steps with 1089 atoms
Performance: 29.387 ns/day, 0.817 hours/ns, 340.124 timesteps/s
93.1% CPU use with 12 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2854.2 | 2993.6 | 3158.6 | 171.6 | 50.91
Bond | 2.3145 | 3.1203 | 4.6014 | 45.1 | 0.05
Kspace | 1269.4 | 1438.6 | 1580.2 | 250.2 | 24.46
Neigh | 213.44 | 213.81 | 214.14 | 1.7 | 3.64
Comm | 549.05 | 554.8 | 559.96 | 14.0 | 9.44
Output | 0.23146 | 0.23606 | 0.27525 | 2.4 | 0.00
Modify | 544.13 | 558.19 | 564.47 | 20.9 | 9.49
Other | | 118 | | | 2.01
Nlocal: 90.7500 ave 101 max 83 min
Histogram: 1 2 2 1 1 0 3 1 0 1
Nghost: 3768.25 ave 3793 max 3737 min
Histogram: 1 0 1 3 1 0 2 0 1 3
Neighs: 32469.1 ave 35436 max 29500 min
Histogram: 1 0 1 4 1 1 0 2 1 1
Total # of neighbors = 389629
Ave neighs/atom = 357.78604
Ave special neighs/atom = 2.0495868
Neighbor list builds = 84201
Dangerous builds = 0
# write_restart restart.*.lmp
write_data data.*.lmp
System init for write_data ...
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
G vector (1/distance) = 0.26778419
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.025784596
estimated relative force accuracy = 7.7649546e-05
using double precision FFTW3
3d grid and FFT values/proc = 1859 144
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 4 4 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair lj/cut/coul/long, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(3) neighbor class addition, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Total wall time: 1:47:53