213 lines
18 KiB
Plaintext
213 lines
18 KiB
Plaintext
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-124-gb4a6be2623)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
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using 1 OpenMP thread(s) per MPI task
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atom_style atomic
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units metal
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boundary p p p
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atom_modify sort 0 0.0
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lattice sc 1.0
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Lattice spacing in x,y,z = 1 1 1
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region box block 0 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region box
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Created 1000 atoms
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using lattice units in orthogonal box = (0 0 0) to (10 10 10)
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create_atoms CPU = 0.000 seconds
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variable l equal 47.6
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change_box all x final 0 $l y final 0 $l z final 0 $l remap
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change_box all x final 0 47.6 y final 0 $l z final 0 $l remap
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change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap
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change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap
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Changing box ...
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orthogonal box = (0 0 0) to (47.6 10 10)
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orthogonal box = (0 0 0) to (47.6 47.6 10)
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orthogonal box = (0 0 0) to (47.6 47.6 47.6)
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region world block INF INF INF INF INF INF
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### interactions
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pair_style hybrid/overlay pace table linear 10000
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ACE version: 2023.11.25
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Recursive evaluator is used
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pair_coeff * * pace potential_files/c_ace.yace C
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Loading potential_files/c_ace.yace
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Total number of basis functions
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C: 20 (r=1) 455 (r>1)
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Mapping LAMMPS atom type #1(C) -> ACE species type #0
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pair_coeff * * table potential_files/d2.table D2 9.0
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Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16
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WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr.
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WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
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WARNING: 2386 of 20000 distance values in table 1e-06 with relative error
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WARNING: over D2 to re-computed values (src/pair_table.cpp:474)
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mass 1 12.011000
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velocity all create 200 1234
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compute c1 all pair pace
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compute c2 all pair table
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# calculate the e/atom for each pair style individually
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variable dUpace equal c_c1/atoms
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variable dUd2 equal c_c2/atoms
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### run
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timestep 0.001
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fix 1 all nvt temp 200 8000 0.05
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thermo_style custom step time pe press density etotal v_dUpace v_dUd2 temp
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thermo 10
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run 1000
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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 = 11
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ghost atom cutoff = 11
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binsize = 5.5, bins = 9 9 9
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair pace, perpetual
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attributes: full, newton on, cut 7.5
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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(2) pair table, 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) = 3.735 | 3.735 | 3.735 Mbytes
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Step Time PotEng Press Density TotEng v_dUpace v_dUd2 Temp
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0 0 -262.26589 -9971.6713 0.18493 -236.43971 -0.2577066 -0.0045592958 200
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10 0.01 -261.95135 -9935.7706 0.18493 -236.30907 -0.2573846 -0.0045667539 198.57595
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20 0.02 -261.06474 -9829.6856 0.18493 -235.62735 -0.25647567 -0.0045890732 196.98928
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30 0.03 -259.77497 -9666.145 0.18493 -234.61161 -0.25514862 -0.0046263524 194.86706
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40 0.04 -258.39801 -9460.0072 0.18493 -233.60912 -0.25371931 -0.0046787005 191.96713
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50 0.05 -257.42829 -9211.9223 0.18493 -232.33835 -0.25268005 -0.00474824 194.29852
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60 0.06 -257.64576 -8921.8851 0.18493 -230.82671 -0.25280708 -0.0048386744 207.68885
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70 0.07 -260.19291 -8670.2037 0.18493 -229.01696 -0.25523515 -0.0049577577 241.42904
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80 0.08 -267.07185 -8527.7285 0.18493 -226.69446 -0.26194291 -0.0051289385 312.68573
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90 0.09 -283.47858 -8570.817 0.18493 -223.44732 -0.27806974 -0.0054088431 464.88695
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100 0.1 -326.68391 -8824.0846 0.18493 -218.48165 -0.32089849 -0.005785424 837.92705
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110 0.11 -448.97353 -8252.1979 0.18493 -212.28931 -0.44287582 -0.0060977064 1832.9017
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120 0.12 -650.7035 -5534.1655 0.18493 -223.5567 -0.64441185 -0.0062916514 3307.8593
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130 0.13 -933.81125 -4704.2854 0.18493 -286.56971 -0.92739847 -0.0064127776 5012.2907
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140 0.14 -1171.2517 -2968.8933 0.18493 -385.87385 -1.1646965 -0.0065552112 6082.0294
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150 0.15 -1350.8792 -3465.5935 0.18493 -519.52739 -1.3439344 -0.00694486 6438.0557
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160 0.16 -1496.2871 -6052.929 0.18493 -663.03127 -1.4888724 -0.0074146152 6452.8001
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170 0.17 -1625.3638 -4723.6011 0.18493 -807.89715 -1.6177834 -0.0075803815 6330.5274
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180 0.18 -1993.5565 -6304.6744 0.18493 -981.34811 -1.9859788 -0.0075776623 7838.6235
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190 0.19 -2364.1774 531.53194 0.18493 -1206.3755 -2.3564318 -0.0077456419 8966.1115
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200 0.2 -2628.1941 -2718.7472 0.18493 -1460.8709 -2.6203861 -0.0078079511 9039.8445
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210 0.21 -2836.1527 -4022.5749 0.18493 -1707.0994 -2.828074 -0.0080787109 8743.4799
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220 0.22 -3100.9732 1624.4001 0.18493 -1965.972 -3.0927333 -0.0082398276 8789.5409
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230 0.23 -3370.6913 3070.9084 0.18493 -2243.5466 -3.3625557 -0.0081356056 8728.6996
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240 0.24 -3602.4909 -1735.2825 0.18493 -2501.9426 -3.5942404 -0.0082504747 8522.735
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250 0.25 -3857.3489 -2511.3956 0.18493 -2742.6866 -3.8489787 -0.0083702484 8632.0352
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260 0.26 -4074.8199 -2326.8585 0.18493 -2978.0184 -4.0662712 -0.0085487139 8493.7195
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270 0.27 -4215.6482 473.11218 0.18493 -3199.9538 -4.2069996 -0.0086486808 7865.6201
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280 0.28 -4377.3473 -1850.0738 0.18493 -3408.2314 -4.368534 -0.0088133589 7504.9123
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290 0.29 -4535.6642 -2083.5888 0.18493 -3600.9914 -4.5267884 -0.0088757925 7238.1817
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300 0.3 -4718.0729 882.66946 0.18493 -3786.8652 -4.7093025 -0.008770345 7211.3475
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310 0.31 -4880.3655 817.82157 0.18493 -3969.3405 -4.8714715 -0.0088940655 7055.0517
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320 0.32 -4933.6562 -1094.978 0.18493 -4130.823 -4.9246965 -0.0089596459 6217.2048
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330 0.33 -5061.3213 -268.61359 0.18493 -4269.7685 -5.0522618 -0.0090594545 6129.8489
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340 0.34 -5176.3513 -1537.5534 0.18493 -4400.3453 -5.1671457 -0.0092056062 6009.4536
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350 0.35 -5283.9957 -1339.04 0.18493 -4523.9189 -5.2747842 -0.009211477 5886.0957
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360 0.36 -5350.9893 1996.8109 0.18493 -4641.944 -5.341861 -0.0091282094 5490.9034
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370 0.37 -5412.3608 57.954227 0.18493 -4750.0619 -5.4032943 -0.0090665534 5128.8963
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380 0.38 -5484.5551 2167.9835 0.18493 -4845.7867 -5.4754679 -0.0090872114 4946.6743
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390 0.39 -5542.3904 -503.58325 0.18493 -4932.9381 -5.5331485 -0.0092419018 4719.648
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400 0.4 -5602.9693 -2030.2886 0.18493 -5009.4029 -5.593625 -0.0093443079 4596.6259
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410 0.41 -5677.8083 71.960087 0.18493 -5081.6393 -5.6683398 -0.0094685032 4616.7808
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420 0.42 -5738.5801 974.10458 0.18493 -5151.6613 -5.7290267 -0.0095534249 4545.1463
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430 0.43 -5769.2898 299.81162 0.18493 -5216.2361 -5.7597547 -0.0095351226 4282.8922
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440 0.44 -5809.1708 465.95162 0.18493 -5273.5878 -5.7995775 -0.0095932998 4147.5975
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450 0.45 -5852.9472 57.326979 0.18493 -5325.7106 -5.8433004 -0.0096467857 4082.9622
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460 0.46 -5907.6597 682.93706 0.18493 -5374.2257 -5.8979408 -0.0097188622 4130.9557
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470 0.47 -5941.4434 -618.62936 0.18493 -5418.8665 -5.9317298 -0.0097135671 4046.8778
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480 0.48 -5957.9976 -416.5896 0.18493 -5458.6044 -5.9483591 -0.0096384535 3867.3411
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490 0.49 -5979.6344 1385.12 0.18493 -5492.2506 -5.9700417 -0.0095926883 3774.3393
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500 0.5 -6024.6758 -9.5652415 0.18493 -5522.3748 -6.0151005 -0.0095753122 3889.8595
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510 0.51 -6026.0478 -1080.7173 0.18493 -5546.7752 -6.0163511 -0.0096966662 3711.5256
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520 0.52 -6068.8034 -643.46776 0.18493 -5567.3984 -6.0591415 -0.0096618327 3882.9204
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530 0.53 -6075.992 2010.2618 0.18493 -5583.54 -6.066495 -0.0094969682 3813.5881
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540 0.54 -6079.9143 -885.88914 0.18493 -5594.9638 -6.0704021 -0.0095122311 3755.4964
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550 0.55 -6097.3067 -1171.8104 0.18493 -5600.7043 -6.0876578 -0.0096488707 3845.7292
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560 0.56 -6117.0227 627.88359 0.18493 -5600.3503 -6.1073753 -0.009647382 4001.1525
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570 0.57 -6116.9782 1022.7137 0.18493 -5595.5349 -6.1072122 -0.0097660226 4038.0989
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580 0.58 -6104.8438 586.99369 0.18493 -5585.7283 -6.0950003 -0.0098435498 4020.0726
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590 0.59 -6125.598 676.67444 0.18493 -5570.8412 -6.115679 -0.0099189684 4296.0812
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600 0.6 -6122.5635 330.50198 0.18493 -5550.8304 -6.1125554 -0.010008085 4427.547
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610 0.61 -6090.3944 -1652.5027 0.18493 -5527.5632 -6.080305 -0.010089423 4358.6103
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620 0.62 -6098.1907 -786.82351 0.18493 -5500.2705 -6.0880437 -0.010147009 4630.3422
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630 0.63 -6075.0467 -1313.1815 0.18493 -5468.0898 -6.0647788 -0.010267888 4700.3236
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640 0.64 -6064.9995 956.38812 0.18493 -5433.2543 -6.0546543 -0.010345133 4892.2857
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650 0.65 -6088.4791 -742.68529 0.18493 -5397.0203 -6.078031 -0.010448027 5354.7127
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660 0.66 -6042.7568 -141.98203 0.18493 -5361.0033 -6.0321205 -0.010636322 5279.5543
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670 0.67 -6036.3033 1653.0956 0.18493 -5327.3039 -6.0256081 -0.010695208 5490.5488
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680 0.68 -6017.42 -1452.7402 0.18493 -5293.2338 -6.0064175 -0.011002505 5608.1563
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690 0.69 -5955.1575 215.6232 0.18493 -5261.3872 -5.9439668 -0.011190758 5372.6134
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700 0.7 -5975.0055 -741.27382 0.18493 -5229.1283 -5.963716 -0.011289528 5776.1333
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710 0.71 -5987.7863 -562.99679 0.18493 -5198.2353 -5.9763168 -0.011469527 6114.3469
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720 0.72 -5940.3632 -1627.0137 0.18493 -5168.682 -5.9286438 -0.011719374 5975.9613
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730 0.73 -5934.8989 -1041.7603 0.18493 -5141.626 -5.9231362 -0.011762772 6143.1698
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740 0.74 -5950.037 4094.0388 0.18493 -5117.8607 -5.9382783 -0.011758697 6444.4402
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750 0.75 -5883.3455 1214.5891 0.18493 -5096.183 -5.871255 -0.012090503 6095.8499
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760 0.76 -5888.6229 -1422.3903 0.18493 -5077.5998 -5.8763074 -0.012315554 6280.6283
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770 0.77 -5894.7303 1674.6972 0.18493 -5060.2667 -5.8824244 -0.012305977 6462.1534
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780 0.78 -5896.6263 -346.74886 0.18493 -5045.5139 -5.8842953 -0.012331074 6591.0834
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790 0.79 -5871.3295 1112.0246 0.18493 -5034.9971 -5.8589147 -0.012414823 6476.6256
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800 0.8 -5845.8627 678.3318 0.18493 -5025.1002 -5.8333382 -0.012524474 6356.0511
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810 0.81 -5828.4266 -548.60001 0.18493 -5015.2039 -5.8158213 -0.012605321 6297.6624
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820 0.82 -5853.214 -491.22619 0.18493 -5003.416 -5.8407273 -0.012486608 6580.9039
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830 0.83 -5869.0759 439.56721 0.18493 -4990.5625 -5.8564992 -0.012576678 6803.2784
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840 0.84 -5865.1166 -99.478523 0.18493 -4978.8202 -5.8523858 -0.012730825 6863.5511
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850 0.85 -5855.2419 -732.55874 0.18493 -4967.3792 -5.84249 -0.012751874 6875.6802
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860 0.86 -5866.1013 921.65497 0.18493 -4957.1555 -5.8532203 -0.012880963 7038.9492
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870 0.87 -5864.0326 1705.8786 0.18493 -4947.683 -5.8510565 -0.012976114 7096.2854
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880 0.88 -5815.8591 759.99567 0.18493 -4938.5735 -5.8027576 -0.013101457 6793.77
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890 0.89 -5832.8968 -509.98486 0.18493 -4928.2034 -5.819886 -0.013010787 7006.0183
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900 0.9 -5840.2215 940.2682 0.18493 -4914.6206 -5.8271597 -0.013061705 7167.9278
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910 0.91 -5814.3807 -1222.9944 0.18493 -4899.2274 -5.801348 -0.013032692 7087.0205
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920 0.92 -5799.0309 -583.22898 0.18493 -4882.1693 -5.7857635 -0.013267464 7100.2505
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930 0.93 -5804.1259 -143.75436 0.18493 -4862.3717 -5.7906866 -0.013439334 7293.0209
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940 0.94 -5799.4164 121.27216 0.18493 -4840.561 -5.7856352 -0.01378125 7425.4539
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950 0.95 -5781.9344 858.96792 0.18493 -4817.8263 -5.7680739 -0.013860503 7466.1309
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960 0.96 -5773.5123 -590.79699 0.18493 -4794.2228 -5.7598081 -0.013704216 7583.6967
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970 0.97 -5788.1056 1438.5817 0.18493 -4770.2505 -5.7743365 -0.013769191 7882.3525
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980 0.98 -5777.3848 1358.3372 0.18493 -4744.4946 -5.7632772 -0.014107597 7998.7847
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990 0.99 -5759.8854 659.65953 0.18493 -4721.466 -5.7458533 -0.014032133 8041.6037
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1000 1 -5762.1992 1429.2926 0.18493 -4700.3872 -5.7480845 -0.014114688 8222.7581
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Loop time of 34.9571 on 1 procs for 1000 steps with 1000 atoms
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Performance: 2.472 ns/day, 9.710 hours/ns, 28.606 timesteps/s, 28.606 katom-step/s
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98.7% CPU use with 1 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 | 34.836 | 34.836 | 34.836 | 0.0 | 99.65
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Neigh | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.29
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Comm | 0.0068922 | 0.0068922 | 0.0068922 | 0.0 | 0.02
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Output | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.01
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Modify | 0.0089558 | 0.0089558 | 0.0089558 | 0.0 | 0.03
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Other | | 0.002429 | | | 0.01
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Nlocal: 1000 ave 1000 max 1000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2119 ave 2119 max 2119 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 24647 ave 24647 max 24647 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14952 ave 14952 max 14952 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 24647
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Ave neighs/atom = 24.647
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Neighbor list builds = 73
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Dangerous builds = 0
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Total wall time: 0:00:35
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