253 lines
24 KiB
Groff
253 lines
24 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style lj/cut/coul/long 12.0 12.0
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kspace_style pppm 1.0e-3
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read_data data.swm4-ndp
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orthogonal box = (-12 -12 -12) to (12 12 12)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2500 atoms
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scanning bonds ...
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1 = max bonds/atom
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scanning angles ...
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1 = max angles/atom
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reading bonds ...
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2000 bonds
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reading angles ...
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500 angles
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4 = max # of 1-2 neighbors
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3 = max # of 1-3 neighbors
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3 = max # of 1-4 neighbors
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4 = max # of special neighbors
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pair_coeff 1 1 0.210939 3.183950 # ODw ODw
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pair_coeff * 2* 0.000000 0.0
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group ATOMS type 1:3
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2000 atoms in group ATOMS
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group CORES type 1
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500 atoms in group CORES
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group DRUDES type 4
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500 atoms in group DRUDES
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variable TK equal 300.0
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variable TDK equal 1.0
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variable PBAR equal 1.0
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neighbor 2.0 bin
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timestep 1.0
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fix DRUDE all drude C N N D
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velocity ATOMS create ${TK} 12345
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velocity ATOMS create 300 12345
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velocity DRUDES create ${TDK} 12345
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velocity DRUDES create 1 12345
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delete_bonds ATOMS multi
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
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G vector (1/distance) = 0.217457
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grid = 10 10 10
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stencil order = 5
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estimated absolute RMS force accuracy = 0.197288
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estimated relative force accuracy = 0.000594128
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using double precision FFTs
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3d grid and FFT values/proc = 1500 300
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Rebuild special list taking Drude particles into account
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Old max number of 1-2 to 1-4 neighbors: 4
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New max number of 1-2 to 1-4 neighbors: 4 (+0)
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 4 4 4
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut/coul/long, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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2000 total bonds, 500 turned on, 1500 turned off
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500 total angles, 0 turned on, 500 turned off
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0 total dihedrals, 0 turned on, 0 turned off
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0 total impropers, 0 turned on, 0 turned off
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comm_modify vel yes
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compute TATOM ATOMS temp/com
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compute TEMP all temp/drude
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fix DTDIR all drude/transform/direct
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fix RIGID ATOMS rigid/npt/small molecule temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
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fix RIGID ATOMS rigid/npt/small molecule temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
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fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso ${PBAR} ${PBAR} 500
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fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 ${PBAR} 500
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fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 1 500
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500 rigid bodies with 2000 atoms
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0.832099 = max distance from body owner to body atom
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fix_modify RIGID temp TATOM press thermo_press
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WARNING: Temperature for fix modify is not for group all (src/RIGID/fix_rigid_nh_small.cpp:1338)
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fix NVT DRUDES nvt temp ${TDK} ${TDK} 100.0
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fix NVT DRUDES nvt temp 1 ${TDK} 100.0
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fix NVT DRUDES nvt temp 1 1 100.0
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fix DTINV all drude/transform/inverse
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thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
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thermo 20
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run 2000
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
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G vector (1/distance) = 0.217457
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grid = 10 10 10
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stencil order = 5
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estimated absolute RMS force accuracy = 0.197288
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estimated relative force accuracy = 0.000594128
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using double precision FFTs
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3d grid and FFT values/proc = 1500 300
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Per MPI rank memory allocation (min/avg/max) = 18.29 | 18.3 | 18.3 Mbytes
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Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp c_TEMP[1] c_TEMP[2]
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0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
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20 0.45823026 3742.7989 5338.7966 -1595.9977 567.29056 0 662.23349 155098.48 -157924 31679.045 13979.575 1194.8336 1690.2267 201.65776
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40 0.95719695 2752.9392 4407.9332 -1654.994 792.86724 0 870.27523 154593.92 -157912.06 27392.303 14278.564 986.5045 1450.7624 56.079839
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60 1.4402499 1995.9776 3980.851 -1984.8734 660.64219 0 750.43211 154538.47 -157934.42 22242.677 14691.413 890.92262 1315.3403 40.305318
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80 1.9050057 1377.133 3449.7879 -2072.6549 617.64238 0 605.75691 154628.64 -157924.69 17345.359 15201.397 772.06961 1146.6088 21.447181
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100 2.3745039 886.38999 3038.411 -2152.021 537.89929 0 450.99966 154789.13 -157930.05 13299.226 15783.335 680.00261 1011.6773 15.016235
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120 2.8589215 488.05512 2928.1336 -2440.0785 536.23142 0 334.886 154620.05 -157931.25 8694.3495 16409.509 655.32232 977.40122 9.853881
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140 3.2965367 160.14918 2538.5119 -2378.3627 509.19544 0 249.89187 154793.34 -157930.79 6363.0936 17053.486 568.12418 847.92535 7.2744487
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160 3.7223189 -103.57483 2403.1617 -2506.7365 494.69852 0 144.07166 154790.83 -157936.34 4017.2081 17699.095 537.83252 803.44789 5.3901447
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180 4.1554348 -315.60495 2216.8001 -2532.405 477.29347 0 80.852028 154842.41 -157932.96 1958.2418 18336.716 496.1244 741.47039 4.4401782
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200 4.5533779 -490.60343 2058.8989 -2549.5023 470.22934 0 80.797892 154831.65 -157932.18 1260.3909 18960.132 460.78579 688.924 3.5878094
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220 4.9085493 -644.11131 2001.1202 -2645.2315 494.11411 0 53.067462 154741.64 -157934.05 -16.783051 19564.819 447.8548 669.94702 2.7746354
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240 5.2955835 -773.77077 1911.0789 -2684.8496 491.56671 0 36.573942 154722.87 -157935.86 -773.28467 20144.754 427.70337 639.97783 2.2990474
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260 5.7046614 -886.74825 1719.7065 -2606.4547 462.97836 0 47.58745 154814.53 -157931.55 -695.31939 20696.484 384.87384 575.96438 1.9230094
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280 6.0633757 -983.59043 1659.2126 -2642.803 476.05207 0 65.528 154749.28 -157933.67 -1099.7766 21220.608 371.33519 555.77921 1.7044743
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300 6.4097662 -1069.381 1531.6365 -2601.0175 487.38768 0 130.0599 154709.01 -157927.47 -548.94313 21717.512 342.78339 513.13082 1.4029607
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320 6.7455602 -1144.854 1562.925 -2707.779 508.98546 0 127.16624 154591.4 -157935.34 -1515.6429 22190.677 349.78582 523.6096 1.414493
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340 7.0504746 -1216.4848 1511.8539 -2728.3386 518.41635 0 144.67031 154541.86 -157933.28 -1346.5299 22636.537 338.356 506.57907 1.2331509
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360 7.3652327 -1279.8842 1434.5465 -2714.4306 524.92137 0 153.81139 154537.16 -157930.32 -1445.625 23056.451 321.05444 480.69079 1.1396531
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380 7.6638732 -1340.1922 1391.8227 -2732.0149 537.12747 0 180.48607 154482.89 -157932.52 -1316.0441 23450.122 311.49278 466.4254 1.0045437
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400 7.9763258 -1398.97 1401.3049 -2800.275 547.10484 0 190.74701 154394.07 -157932.19 -1697.8502 23818.202 313.61492 469.64586 0.92579849
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420 8.2703266 -1450.483 1357.937 -2808.4199 555.88824 0 178.22829 154390.11 -157932.65 -1958.9883 24158.533 303.90908 455.10587 0.90768013
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440 8.5902264 -1501.4161 1341.5516 -2842.9677 573.14949 0 195.16753 154320.41 -157931.7 -1876.025 24469.636 300.24201 449.65628 0.81297929
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460 8.8937869 -1551.3256 1326.1262 -2877.4518 581.25352 0 206.82716 154267.73 -157933.26 -2033.2771 24752.01 296.78977 444.48443 0.8068672
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480 9.1780484 -1598.4261 1289.0614 -2887.4875 599.31424 0 250.55266 154195.32 -157932.67 -1734.9907 25004.733 288.4946 432.05986 0.78706924
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500 9.4627533 -1647.1265 1310.6504 -2957.7768 620.75343 0 278.84436 154075.73 -157933.11 -1819.9564 25230.755 293.32624 439.2975 0.79707067
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520 9.744127 -1694.4448 1256.1824 -2950.6272 640.46082 0 300.05753 154043.8 -157934.95 -1676.1925 25430.395 281.13621 421.05228 0.74177674
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540 10.022904 -1741.636 1235.1581 -2976.794 663.79651 0 343.79844 153947.6 -157931.99 -1450.0194 25605.442 276.43091 414.00136 0.73713962
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560 10.317977 -1784.6341 1213.4226 -2998.0567 667.043 0 361.93171 153904.04 -157931.07 -1633.3649 25757.73 271.56648 406.71944 0.71740617
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580 10.599227 -1824.7401 1203.2527 -3027.9928 695.49991 0 399.21355 153809.37 -157932.08 -1210.3391 25887.112 269.29042 403.29611 0.74045254
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600 10.872629 -1865.8971 1201.7743 -3067.6714 714.59075 0 432.45767 153718.17 -157932.89 -1199.4783 25998.228 268.95956 402.78195 0.77684613
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620 11.144566 -1905.4349 1175.2733 -3080.7082 746.97979 0 456.14057 153649.58 -157933.41 -952.82994 26092.511 263.02858 393.89597 0.76773558
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640 11.426686 -1943.5065 1165.9307 -3109.4372 755.41374 0 483.29607 153585.09 -157933.23 -984.52156 26172.87 260.93768 390.78613 0.7189019
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660 11.699499 -1980.6601 1149.4782 -3130.1383 744.34638 0 460.44858 153597.74 -157932.67 -1312.9908 26238.692 257.25559 385.23533 0.78159645
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680 12.011345 -2017.8555 1159.1341 -3176.9896 734.22636 0 422.37481 153599.86 -157933.45 -1747.0103 26285.639 259.41659 388.49552 0.73989774
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700 12.310963 -2054.4791 1156.1376 -3210.6166 733.10466 0 423.00212 153565.55 -157932.27 -1636.1386 26309.504 258.74596 387.47025 0.77987596
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720 12.582198 -2091.6681 1174.8015 -3266.4696 739.49203 0 428.4236 153500.55 -157934.93 -1696.6642 26311.163 262.923 393.72409 0.79497316
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740 12.970993 -2130.5966 1159.8063 -3290.403 749.2778 0 449.89501 153443.16 -157932.74 -1820.153 26290.013 259.56704 388.70043 0.78112554
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760 13.328577 -2169.5713 1138.8137 -3308.385 783.90384 0 538.06269 153303 -157933.35 -1011.1163 26246.385 254.86884 381.62657 0.84363887
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780 13.701648 -2205.5168 1142.2259 -3347.7427 832.2034 0 585.43846 153169.83 -157935.21 -877.81856 26188.431 255.63251 382.73539 0.91548041
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800 14.064343 -2244.3113 1142.1063 -3386.4176 846.00692 0 618.31624 153083.94 -157934.68 -661.72264 26119.157 255.60573 382.69013 0.92572469
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820 14.33644 -2280.7153 1109.9081 -3390.6234 858.49264 0 654.04808 153031.02 -157934.18 -465.91138 26042.068 248.39971 371.86079 0.98075233
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840 14.635953 -2313.2679 1104.4689 -3417.7368 870.71302 0 653.66264 152993.54 -157935.66 -613.02846 25959.467 247.1824 370.05309 0.94666727
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860 14.907509 -2345.7077 1108.2969 -3454.0045 887.72574 0 641.79104 152948.54 -157932.06 -761.70678 25870.075 248.03912 371.27357 1.0741475
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880 15.183513 -2377.4774 1063.4515 -3440.9289 869.82787 0 628.04321 152993.89 -157932.69 -855.49925 25771.822 238.00263 356.26939 0.99311617
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900 15.507916 -2408.6686 1102.0685 -3510.7371 895.2471 0 633.04968 152893.8 -157932.84 -816.76925 25662.984 246.64518 369.19309 1.0560774
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920 15.786689 -2440.9159 1064.6296 -3505.5455 907.99426 0 640.59576 152879.85 -157933.98 -771.43262 25544.45 238.26628 356.60949 1.103337
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940 16.081306 -2471.511 1069.129 -3540.64 935.37062 0 676.1306 152783.76 -157935.9 -835.05654 25417.183 239.27326 358.07731 1.186596
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960 16.361392 -2501.4199 1106.6503 -3608.0702 940.89653 0 655.04578 152730.01 -157934.03 -1188.2588 25280.379 247.6706 370.62835 1.259746
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980 16.6468 -2536.7151 1106.7401 -3643.4553 955.83568 0 689.00094 152647 -157935.3 -1034.563 25131.304 247.69072 370.65118 1.2744144
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1000 16.935502 -2570.2795 1086.764 -3657.0436 980.59572 0 714.89208 152582.49 -157935.02 -778.85654 24971.385 243.22002 363.90242 1.3687958
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1020 17.227137 -2602.1046 1057.6875 -3659.7921 986.13374 0 727.61595 152561.35 -157934.9 -733.05283 24804.434 236.71263 354.20236 1.2597408
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1040 17.498504 -2630.2834 1061.6996 -3691.9831 979.55337 0 702.15346 152561.09 -157934.78 -845.34279 24631.58 237.61056 355.56436 1.2277288
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1060 17.773529 -2662.6359 1059.732 -3722.3679 987.68613 0 704.67809 152519.16 -157933.89 -870.46195 24451.603 237.17019 354.91872 1.1988053
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1080 18.050301 -2692.4034 1097.314 -3789.7174 1025.2827 0 758.27603 152361.94 -157935.22 -859.61672 24264.679 245.58112 367.45939 1.3334136
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1100 18.32944 -2721.6082 1035.0808 -3756.689 1024.3757 0 793.48607 152361.85 -157936.4 -398.00889 24072.334 231.65321 346.6143 1.2677215
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1120 18.641844 -2749.785 1044.4525 -3794.2375 1055.3749 0 824.30266 152262.04 -157935.96 -237.96338 23879.17 233.75062 349.76962 1.2451155
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1140 18.960959 -2772.8286 1065.2495 -3838.078 1064.0529 0 819.37794 152214.82 -157936.33 -419.50711 23686.912 238.40502 356.77133 1.1955971
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1160 19.294018 -2799.8843 1046.0072 -3845.8914 1068.2773 0 805.55181 152215.61 -157935.33 -627.01178 23494.818 234.09856 350.34221 1.1430413
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1180 19.649965 -2828.7115 1062.1027 -3890.8142 1081.854 0 768.64664 152195.11 -157936.43 -1113.3883 23300.677 237.70076 355.77198 1.0829394
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1200 19.96859 -2856.704 1046.499 -3903.203 1081.2546 0 753.81059 152196.72 -157934.99 -1184.6559 23100.615 234.20861 350.52914 1.0991524
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1220 20.326653 -2886.057 1023.9211 -3909.9781 1088.5712 0 740.41133 152197.78 -157936.75 -1477.5653 22893.4 229.15565 343.00067 1.0072919
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1240 20.659779 -2913.7708 995.31097 -3909.0818 1069.874 0 758.11146 152202.13 -157939.2 -1090.4758 22677.17 222.75264 333.41163 0.98913753
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1260 20.982659 -2936.9388 1011.886 -3948.8248 1101.8407 0 796.10406 152091.56 -157938.33 -917.17194 22454.903 226.46216 338.97372 0.98612749
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1280 21.296781 -2960.7771 994.15899 -3954.9361 1129.3448 0 823.90727 152029.43 -157937.61 -820.42886 22229.299 222.49482 333.04692 0.94562797
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1300 21.610997 -2984.3569 1049.8825 -4034.2394 1141.808 0 815.97434 151946.6 -157938.63 -777.81536 22002.292 234.96586 351.7259 0.97584665
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1320 21.939147 -3010.5287 1015.4181 -4025.9468 1162.122 0 814.19766 151933.87 -157936.14 -896.97771 21774.771 227.25266 340.00602 1.1005558
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1340 22.290971 -3038.0553 985.5931 -4023.6484 1161.8588 0 834.2486 151919.16 -157938.92 -776.69761 21546.055 220.57776 330.09107 1.0139801
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1360 22.647999 -3060.107 995.10747 -4055.2145 1155.9364 0 823.15336 151904.81 -157939.11 -1060.7954 21316.783 222.70709 333.36443 0.91659915
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1380 23.10948 -3084.6301 1045.0151 -4129.6452 1182.7352 0 811.15693 151815.78 -157939.31 -1245.9569 21085.59 233.87652 350.01917 1.0453875
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1400 23.508905 -3109.9777 987.57375 -4097.5514 1174.5153 0 826.73317 151839.75 -157938.55 -936.38803 20851.737 221.02103 330.8031 0.91405623
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1420 23.906708 -3133.4897 996.08018 -4129.5698 1204.428 0 883.9796 151722.31 -157940.29 -279.27606 20617.831 222.92479 333.68351 0.93320818
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1440 24.340815 -3156.6284 1002.5391 -4159.1675 1256.8861 0 938.67074 151584.42 -157939.15 -252.37357 20388.73 224.3703 335.78661 1.0353205
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1460 24.814756 -3174.2482 1025.2447 -4199.493 1219.0264 0 890.12474 151633.42 -157942.07 -472.20532 20165.369 229.45188 343.47039 0.91379457
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1480 25.194546 -3199.1381 1019.3011 -4218.4392 1263.6197 0 907.8062 151551.73 -157941.59 -357.34642 19946.233 228.12168 341.47893 0.95052162
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1500 25.6163 -3221.8311 999.94752 -4221.7787 1277.1026 0 966.69277 151477.62 -157943.19 163.84163 19732.291 223.79031 334.84833 1.1106364
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1520 26.062775 -3240.6737 1026.9402 -4267.6139 1307.0169 0 971.17205 151397.27 -157943.07 300.59837 19526.783 229.83132 344.05076 0.92328807
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1540 26.51185 -3263.1162 1054.1755 -4317.2916 1310.0417 0 972.81145 151342.02 -157942.16 -71.812538 19330.083 235.92663 353.19321 0.92162655
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1560 26.975349 -3285.1217 1012.3967 -4297.5183 1317.4278 0 1037.4478 151290.29 -157942.68 862.26427 19140.892 226.57645 339.17946 0.91729521
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1580 27.358741 -3305.5601 989.56962 -4295.1297 1340.9939 0 1081.7847 151223.92 -157941.82 1218.8084 18963.059 221.46771 331.53455 0.89110049
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1600 27.75085 -3325.3691 1029.8506 -4355.2197 1351.2586 0 1061.6722 151170.95 -157939.1 749.81991 18797.795 230.48267 344.98106 1.0044287
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1620 28.144375 -3345.1891 1016.654 -4361.8431 1337.3071 0 1043.5237 151199.64 -157942.31 600.76159 18642.93 227.52925 340.61677 0.89914217
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1640 28.539596 -3364.6709 980.13009 -4344.801 1354.0177 0 1066.4673 151176.84 -157942.13 1010.3991 18496.839 219.35513 328.33786 0.95094445
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|
1660 28.935194 -3382.7945 996.82121 -4379.6158 1343.4606 0 1016.5523 151199.22 -157938.85 546.93155 18360.15 223.09063 333.92162 0.96051901
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|
1680 29.338179 -3403.1864 976.66081 -4379.8472 1355.1038 0 1029.6963 151176.44 -157941.09 748.54459 18230.922 218.57869 327.20355 0.89183674
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1700 29.743355 -3417.6904 994.06517 -4411.7556 1368.1157 0 1013.9323 151145.57 -157939.38 351.45668 18109.291 222.47382 332.98346 0.9529814
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|
1720 30.14859 -3434.6282 979.89215 -4414.5203 1377.0869 0 1043.321 151104.18 -157939.11 1004.1915 17993.82 219.30187 328.11073 1.0747474
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|
1740 30.591568 -3451.0422 966.54361 -4417.5858 1376.9794 0 1050.8109 151097.44 -157942.82 1079.9737 17886.467 216.31444 323.72083 1.0159044
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|
1760 31.006144 -3469.3784 980.75469 -4450.1331 1396.5756 0 1015.9581 151078.09 -157940.75 190.14272 17786.919 219.49491 328.49844 0.97971363
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|
1780 31.424875 -3485.9292 1008.375 -4494.3041 1373.9658 0 984.95385 151090.2 -157943.42 -155.51723 17691.03 225.67639 337.7992 0.97942677
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|
1800 31.849784 -3502.475 976.23102 -4478.706 1385.4591 0 994.63329 151084.94 -157943.74 288.55406 17597.361 218.48251 327.04845 0.91364963
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|
1820 32.275504 -3520.5204 971.19507 -4491.7155 1407.4082 0 1049.909 150992.97 -157942.01 526.1499 17507.18 217.35545 325.30923 0.99414761
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|
1840 32.701591 -3535.2936 982.97322 -4518.2668 1419.0124 0 1050.2222 150955.57 -157943.08 420.31843 17421.408 219.99142 329.22593 1.0824421
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|
1860 33.133267 -3551.8598 947.45359 -4499.3134 1430.136 0 1069.4805 150943.73 -157942.66 669.02599 17340.063 212.04206 317.36556 0.97096264
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|
1880 33.56593 -3564.7527 963.54319 -4528.2959 1418.0293 0 1050.1008 150947.78 -157944.21 529.33841 17263.982 215.64294 322.72997 0.96836521
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|
1900 34.00203 -3580.0607 963.5239 -4543.5846 1424.6268 0 1048.9836 150925.17 -157942.36 464.00157 17192.083 215.63863 322.69033 1.0695571
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|
1920 34.44279 -3593.8573 957.94124 -4551.7986 1437.3475 0 1061.2427 150893.58 -157943.97 400.78058 17123.621 214.38922 320.8512 1.015936
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|
1940 34.877758 -3608.3005 951.71962 -4560.0201 1421.2611 0 1059.2678 150903.97 -157944.52 332.6227 17058.096 212.9968 318.72703 1.0660417
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|
1960 35.315982 -3623.3562 948.66706 -4572.0233 1438.6049 0 1066.4475 150868.57 -157945.64 448.04656 16995.11 212.31364 317.61154 1.1874864
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|
1980 35.79727 -3635.1448 958.32383 -4593.4687 1448.1655 0 1056.2971 150846.27 -157944.2 110.28409 16935.142 214.47484 320.97102 1.0535213
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|
2000 36.231822 -3649.7345 959.87855 -4609.6131 1458.7554 0 1080.5488 150796.28 -157945.2 615.27816 16877.582 214.82279 321.49302 1.0526861
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Loop time of 36.2319 on 4 procs for 2000 steps with 2500 atoms
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Performance: 4.769 ns/day, 5.032 hours/ns, 55.200 timesteps/s
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96.5% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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|
---------------------------------------------------------------
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Pair | 19.246 | 21.089 | 23.446 | 32.8 | 58.21
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Bond | 0.012314 | 0.012709 | 0.013402 | 0.4 | 0.04
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Kspace | 2.0259 | 4.3875 | 6.228 | 72.1 | 12.11
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Neigh | 2.6629 | 2.6673 | 2.6718 | 0.3 | 7.36
|
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Comm | 0.95863 | 0.96795 | 0.97884 | 0.9 | 2.67
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Output | 0.0071304 | 0.0093493 | 0.0142 | 2.9 | 0.03
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Modify | 7.0096 | 7.0134 | 7.0186 | 0.1 | 19.36
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Other | | 0.08472 | | | 0.23
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|
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Nlocal: 625 ave 683 max 565 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Nghost: 12687 ave 12923 max 12461 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 531145 ave 625145 max 458041 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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|
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Total # of neighbors = 2124581
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|
Ave neighs/atom = 849.832
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Ave special neighs/atom = 4
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Neighbor list builds = 122
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Dangerous builds = 16
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Total wall time: 0:00:36
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