170 lines
15 KiB
Plaintext
170 lines
15 KiB
Plaintext
LAMMPS (8 Feb 2023)
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Processor partition = 0
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using 1 OpenMP thread(s) per MPI task
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# Example for an alchemical transformation simulation of pure copper into an aluminium bronze
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# set up different names for two partitions
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variable name world pure alloy
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# create pure copper system
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units metal
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lattice fcc 3.75
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Lattice spacing in x,y,z = 3.75 3.75 3.75
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region box block 0 6 0 6 0 6
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create_box 2 box
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Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
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1 by 1 by 2 MPI processor grid
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timestep 0.002
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create_atoms 1 box
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Created 864 atoms
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using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
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create_atoms CPU = 0.001 seconds
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displace_atoms all random 0.3 0.3 0.3 57845645
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Displacing atoms ...
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pair_style eam/alloy
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pair_coeff * * AlCu.eam.alloy Cu Al
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Reading eam/alloy potential file AlCu.eam.alloy with DATE: 2008-10-01
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# replace 5% of copper with aluminium on the second partition only
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if "${name} == alloy" then "set type 1 type/fraction 2 0.05 6745234"
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# define ramp variable to combine the two different partitions
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if "${name} == pure" then "variable ramp equal ramp(1.0,0.0)" else "variable ramp equal ramp(0.0,1.0)"
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variable ramp equal ramp(1.0,0.0)
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velocity all create 5000.0 6567345
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fix 1 all nvt temp 2500.0 500.0 0.002
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fix 2 all alchemy v_ramp
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compute pressure all pressure/alchemy 2
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# only need to output a dump file from one partition
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#if "${name} == alloy" then # "dump 1 all custom 100 ${name}.lammpstrj id type element x y z" # "dump_modify 1 element Cu Al"
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thermo_style custom step temp press etotal density pe ke f_2 f_2[3]
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thermo_modify colname f_2 lambda colname f_2[3] EPot_mixed
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thermo_modify press pressure
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thermo 100
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run 10000 post no
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.6825
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ghost atom cutoff = 8.6825
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binsize = 4.34125, bins = 6 6 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam/alloy, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.474 | 3.474 | 3.474 Mbytes
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Step Temp Press TotEng Density PotEng KinEng lambda EPot_mixed
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0 5000 2135632.8 10911.637 8.0039334 10353.88 557.75753 1 10353.88
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100 2424.8703 98461.445 -2402.724 8.0039334 -2673.222 270.49793 0.99 -2673.3837
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200 2404.4922 111478.55 -2381.5114 8.0039334 -2649.7361 268.22473 0.98 -2650.057
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300 2388.2899 109429.75 -2387.7985 8.0039334 -2654.2158 266.41733 0.97 -2654.7075
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400 2377.6418 97114.07 -2409.7114 8.0039334 -2674.9409 265.22953 0.96 -2675.755
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500 2371.5028 98285.746 -2408.3248 8.0039334 -2672.8695 264.54471 0.95 -2673.6895
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600 2368.0363 101125.13 -2402.9816 8.0039334 -2667.1396 264.15802 0.94 -2668.238
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700 2364.8386 96916.491 -2410.1795 8.0039334 -2673.9808 263.80131 0.93 -2675.3394
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800 2361.5815 101050.97 -2404.7579 8.0039334 -2668.1958 263.43797 0.92 -2669.6797
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900 2355.1085 95290.542 -2416.4508 8.0039334 -2679.1667 262.7159 0.91 -2681.0381
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1000 2344.579 90348.199 -2430.3553 8.0039334 -2691.8966 261.54132 0.9 -2693.7969
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1100 2328.7808 87089.44 -2435.1426 8.0039334 -2694.9216 259.779 0.89 -2696.9199
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1200 2310.0924 89628.642 -2438.4943 8.0039334 -2696.1886 257.69429 0.88 -2698.4983
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1300 2288.2762 92771.824 -2430.0042 8.0039334 -2685.2648 255.26065 0.87 -2687.6406
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1400 2258.3028 83029.221 -2451.9432 8.0039334 -2703.8603 251.91707 0.86 -2706.638
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1500 2226.5131 83386 -2452.9658 8.0039334 -2701.3367 248.37089 0.85 -2704.0915
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1600 2192.5777 81801.467 -2460.6692 8.0039334 -2705.2546 244.58535 0.84 -2708.3304
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1700 2158.7421 84933.294 -2456.2782 8.0039334 -2697.0891 240.81093 0.83 -2700.142
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1800 2123.8912 76700.779 -2474.2534 8.0039334 -2711.1767 236.92327 0.82 -2714.6978
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1900 2091.3912 82568.985 -2469.6316 8.0039334 -2702.9295 233.29783 0.81 -2706.5643
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2000 2061.868 79024.983 -2476.3262 8.0039334 -2706.3307 230.00448 0.8 -2710.7
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2100 2036.179 72408.502 -2493.6936 8.0039334 -2720.8324 227.13884 0.79 -2725.1617
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2200 2014.0161 81172.694 -2479.0525 8.0039334 -2703.719 224.66652 0.78 -2708.4618
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2300 1996.2707 78029.129 -2485.3835 8.0039334 -2708.0706 222.687 0.77 -2712.5894
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2400 1982.6409 79691.571 -2483.2441 8.0039334 -2704.4107 221.16658 0.76 -2709.4434
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2500 1971.6774 75015.359 -2493.8754 8.0039334 -2713.819 219.94358 0.75 -2719.4159
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2600 1963.0369 74845.99 -2493.3203 8.0039334 -2712.3 218.97972 0.74 -2718.1619
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2700 1955.2025 76756.042 -2491.6282 8.0039334 -2709.7339 218.10578 0.73 -2716.0963
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2800 1947.4326 70627.84 -2507.5853 8.0039334 -2724.8243 217.23904 0.72 -2730.7999
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2900 1939.4308 70852.114 -2508.8277 8.0039334 -2725.1742 216.34642 0.71 -2731.5024
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3000 1929.3184 75867.616 -2497.0826 8.0039334 -2712.301 215.21837 0.7 -2718.4146
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3100 1916.202 68984.855 -2517.8316 8.0039334 -2731.5868 213.75522 0.69 -2738.0966
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3200 1901.363 73304.621 -2508.0281 8.0039334 -2720.128 212.09991 0.68 -2727.1933
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3300 1881.196 69447.29 -2513.9782 8.0039334 -2723.8285 209.85024 0.67 -2730.768
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3400 1856.1833 64973.868 -2526.8095 8.0039334 -2733.8695 207.06004 0.66 -2741.4173
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3500 1829.7246 64688.566 -2528.8664 8.0039334 -2732.9749 204.10853 0.65 -2740.986
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3600 1800.1245 56451.766 -2547.6377 8.0039334 -2748.4443 200.80659 0.64 -2756.4626
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3700 1771.5886 68268.147 -2530.5906 8.0039334 -2728.214 197.62337 0.63 -2735.8618
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3800 1740.3894 64187.24 -2539.0772 8.0039334 -2733.2202 194.14306 0.62 -2742.67
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3900 1709.6971 61697.296 -2548.5651 8.0039334 -2739.2844 190.71928 0.61 -2748.648
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4000 1680.6126 58960.336 -2557.3154 8.0039334 -2744.7902 187.47487 0.6 -2753.7317
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4100 1653.386 49607.708 -2575.5217 8.0039334 -2759.9594 184.43769 0.59 -2769.1633
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4200 1628.5806 59615.376 -2562.3155 8.0039334 -2743.9861 181.67062 0.58 -2753.41
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4300 1605.7638 57213.496 -2568.9241 8.0039334 -2748.0495 179.12536 0.57 -2758.0401
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4400 1586.3539 57319.854 -2567.3656 8.0039334 -2744.3258 176.96016 0.56 -2754.0451
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4500 1569.1762 51130.713 -2581.1996 8.0039334 -2756.2435 175.04397 0.55 -2767.0321
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4600 1554.2279 51209.179 -2582.5415 8.0039334 -2755.918 173.37646 0.54 -2767.2662
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4700 1541.2064 51391.73 -2584.9958 8.0039334 -2756.9197 171.92389 0.53 -2768.7565
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4800 1529.3566 48164.466 -2590.6042 8.0039334 -2761.2062 170.60203 0.52 -2773.7243
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4900 1517.8359 47270.397 -2595.8724 8.0039334 -2765.1893 169.31688 0.51 -2777.023
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5000 1506.2157 46127.507 -2595.6789 8.0039334 -2763.6995 168.02063 0.5 -2777.2298
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5100 1494.4675 45092.69 -2600.075 8.0039334 -2766.7851 166.7101 0.49 -2779.7181
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5200 1480.2051 41485.775 -2607.0151 8.0039334 -2772.1342 165.1191 0.48 -2785.5483
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5300 1465.1748 39849.775 -2612.3292 8.0039334 -2775.7716 163.44246 0.47 -2788.9493
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5400 1447.9857 39330.898 -2615.0485 8.0039334 -2776.5735 161.52498 0.46 -2790.3996
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5500 1427.9752 35674.647 -2624.4226 8.0039334 -2783.7154 159.29278 0.45 -2797.922
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5600 1406.1138 33960.907 -2630.1163 8.0039334 -2786.9704 156.85411 0.44 -2801.8887
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5700 1383.2834 39122.559 -2621.0951 8.0039334 -2775.4025 154.30734 0.43 -2790.3487
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5800 1357.4953 34996.372 -2632.2759 8.0039334 -2783.7065 151.43064 0.42 -2798.8306
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5900 1331.345 30380.598 -2640.9488 8.0039334 -2789.4624 148.51354 0.41 -2804.9873
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6000 1304.5621 26910.214 -2652.7787 8.0039334 -2798.3046 145.52587 0.4 -2814.8623
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6100 1278.2361 34273.343 -2642.9208 8.0039334 -2785.51 142.58917 0.39 -2801.9949
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6200 1251.7315 29640.216 -2651.6543 8.0039334 -2791.2868 139.63253 0.38 -2807.555
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6300 1226.3243 25302.881 -2660.8448 8.0039334 -2797.6431 136.79832 0.37 -2815.3412
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6400 1202.0501 23978.218 -2668.9812 8.0039334 -2803.0717 134.09049 0.36 -2820.0498
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6500 1178.656 25315.547 -2668.8266 8.0039334 -2800.3074 131.48085 0.35 -2817.3114
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6600 1156.9362 22676.36 -2673.1256 8.0039334 -2802.1835 129.05797 0.34 -2819.6239
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6700 1163.8953 22497.41 -2674.4164 8.0039334 -2804.2506 129.83427 0.33 -2821.3556
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6800 1123.3867 18193.925 -2685.3997 8.0039334 -2810.7152 125.31548 0.32 -2830.2267
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6900 1147.6164 19451.295 -2682.5112 8.0039334 -2810.5295 128.01834 0.31 -2830.1189
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7000 1096.0437 16757.031 -2689.5567 8.0039334 -2811.822 122.26532 0.3 -2832.475
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7100 1065.1232 11734.429 -2703.0123 8.0039334 -2821.8284 118.8161 0.29 -2841.8886
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7200 1048.459 15187.579 -2697.6953 8.0039334 -2814.6525 116.95718 0.28 -2834.2885
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7300 1067.9311 13697.721 -2698.4027 8.0039334 -2817.532 119.12932 0.27 -2838.9073
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7400 998.4963 13330.213 -2707.915 8.0039334 -2819.2987 111.38377 0.26 -2840.2979
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7500 1023.6105 7070.7227 -2712.3293 8.0039334 -2826.5146 114.18529 0.25 -2848.8706
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7600 970.8256 7694.074 -2717.03 8.0039334 -2825.3271 108.29706 0.24 -2848.0154
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7700 966.64807 2336.6244 -2727.1914 8.0039334 -2835.0224 107.83105 0.23 -2858.6468
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7800 961.41051 564.58952 -2731.2826 8.0039334 -2838.5294 107.24679 0.22 -2862.4362
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7900 880.63112 3569.7496 -2734.8614 8.0039334 -2833.0971 98.235727 0.21 -2857.2329
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8000 904.4189 -883.03123 -2738.386 8.0039334 -2839.2753 100.88929 0.2 -2864.1778
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8100 901.36129 -977.71992 -2739.797 8.0039334 -2840.3452 100.54821 0.19 -2864.7239
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8200 834.53102 2535.4088 -2741.7378 8.0039334 -2834.831 93.093191 0.18 -2859.9007
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8300 830.12299 -6039.909 -2755.2151 8.0039334 -2847.8166 92.601469 0.17 -2873.9613
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8400 807.63492 -5386.015 -2755.7433 8.0039334 -2845.8362 90.092891 0.16 -2872.8494
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8500 792.64609 -6372.4363 -2758.8515 8.0039334 -2847.2724 88.420864 0.15 -2874.8424
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8600 758.58937 -11610.225 -2770.2002 8.0039334 -2854.822 84.621786 0.14 -2882.1413
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8700 758.23023 -10178.597 -2769.9169 8.0039334 -2854.4986 84.581724 0.13 -2881.6683
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8800 743.6008 -12026.268 -2776.0268 8.0039334 -2858.9766 82.949788 0.12 -2886.1335
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8900 734.90694 -17472.954 -2783.3532 8.0039334 -2865.3332 81.979975 0.11 -2893.7244
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9000 707.10989 -17006.609 -2785.8037 8.0039334 -2864.6829 78.879173 0.1 -2893.2911
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9100 695.13334 -20282.325 -2793.2101 8.0039334 -2870.7532 77.543171 0.09 -2899.891
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9200 642.26078 -20368.748 -2798.1031 8.0039334 -2869.7483 71.645157 0.08 -2899.7706
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9300 641.79203 -21031.839 -2798.6175 8.0039334 -2870.2104 71.592866 0.07 -2901.0899
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9400 640.84125 -20243.066 -2799.2216 8.0039334 -2870.7084 71.486807 0.06 -2901.4655
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9500 609.96498 -23936.746 -2809.3896 8.0039334 -2877.4321 68.042512 0.05 -2908.2797
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9600 574.1911 -26956.034 -2817.6178 8.0039334 -2881.6696 64.051882 0.04 -2912.6742
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9700 567.47641 -28321.949 -2818.8602 8.0039334 -2882.163 63.302848 0.03 -2914.4223
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9800 520.37758 -31000.6 -2828.0252 8.0039334 -2886.0741 58.048903 0.02 -2918.4921
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9900 506.49368 -32223.744 -2830.1705 8.0039334 -2886.6706 56.500132 0.01 -2920.4741
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10000 507.13597 -33930.476 -2834.3236 8.0039334 -2890.8954 56.571781 0 -2924.5423
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Loop time of 17.7279 on 2 procs for 10000 steps with 864 atoms
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Total wall time: 0:00:17
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