208 lines
17 KiB
Plaintext
208 lines
17 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 dispersion/d3 bj pbe 16.0 16.0
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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 * * dispersion/d3 C
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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 dispersion/d3
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# calculate the e/atom for each pair style individually
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variable Upace equal c_c1/atoms
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variable Ud3 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_Upace v_Ud3 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 = 18
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ghost atom cutoff = 18
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binsize = 9, bins = 6 6 6
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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 dispersion/d3, 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) = 4.225 | 4.225 | 4.225 Mbytes
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Step Time PotEng Press Density TotEng v_Upace v_Ud3 Temp
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0 0 -269.22784 -10163.81 0.18493 -243.40166 -0.2577066 -0.011521241 200
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10 0.01 -268.91964 -10127.847 0.18493 -243.27102 -0.25738458 -0.011535063 198.62494
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20 0.02 -268.05119 -10021.494 0.18493 -242.5888 -0.25647533 -0.011575864 197.18284
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30 0.03 -266.79002 -9857.2901 0.18493 -241.57047 -0.25514731 -0.011642708 195.30224
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40 0.04 -265.45358 -9649.9442 0.18493 -240.56451 -0.25371725 -0.011736332 192.743
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50 0.05 -264.54017 -9399.8893 0.18493 -239.28691 -0.25268225 -0.011857921 195.56328
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60 0.06 -264.84455 -9107.3451 0.18493 -237.76286 -0.25283226 -0.012012287 209.72282
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70 0.07 -267.54089 -8854.1606 0.18493 -235.93446 -0.25532927 -0.012211616 244.7627
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80 0.08 -274.69989 -8711.2474 0.18493 -233.58133 -0.26221917 -0.012480714 318.42543
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90 0.09 -291.68522 -8756.6345 0.18493 -230.28474 -0.27882098 -0.012864244 475.4903
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100 0.1 -336.53367 -9016.4269 0.18493 -225.24755 -0.32311293 -0.013420742 861.80867
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110 0.11 -462.90616 -8357.1414 0.18493 -219.19569 -0.44877872 -0.014127434 1887.3136
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120 0.12 -664.15468 -5565.4794 0.18493 -231.32848 -0.6492232 -0.014931481 3351.841
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130 0.13 -951.27098 -4652.5905 0.18493 -296.51652 -0.93543038 -0.015840607 5070.4715
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140 0.14 -1205.6849 -3059.3194 0.18493 -401.34104 -1.1889266 -0.016758343 6228.9038
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150 0.15 -1368.2885 -3497.3843 0.18493 -536.7151 -1.3504708 -0.017817669 6439.7716
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160 0.16 -1520.501 -6000.4048 0.18493 -684.00631 -1.5015432 -0.018957846 6477.8828
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170 0.17 -1677.3308 -5214.7894 0.18493 -832.38224 -1.6573798 -0.019950977 6543.3498
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180 0.18 -2036.1717 -6040.7531 0.18493 -1010.1766 -2.0151604 -0.021011265 7945.3889
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190 0.19 -2426.025 -487.78008 0.18493 -1241.4345 -2.4041702 -0.021854823 9173.5651
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200 0.2 -2649.652 -2086.9328 0.18493 -1497.0738 -2.6266612 -0.022990776 8925.6586
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210 0.21 -2905.7206 -4044.8259 0.18493 -1752.1211 -2.8818676 -0.023853045 8933.5677
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220 0.22 -3203.3911 288.82854 0.18493 -2015.2741 -3.1789474 -0.024443725 9200.8743
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230 0.23 -3447.7955 1829.3253 0.18493 -2294.2011 -3.4229059 -0.024889587 8933.5277
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240 0.24 -3649.3383 -844.48619 0.18493 -2554.8833 -3.6239948 -0.025343484 8475.5482
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250 0.25 -3922.1756 -1174.8574 0.18493 -2804.68 -3.8967376 -0.025438016 8653.9761
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260 0.26 -4102.7824 -939.91049 0.18493 -3042.8292 -4.0770147 -0.02576773 8208.3634
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270 0.27 -4256.3052 -1049.3894 0.18493 -3264.1472 -4.2304066 -0.025898538 7683.3516
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280 0.28 -4448.3259 413.88293 0.18493 -3468.6691 -4.4219661 -0.026359771 7586.5408
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290 0.29 -4598.6994 -1514.3544 0.18493 -3664.9764 -4.5723737 -0.026325728 7230.8268
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300 0.3 -4766.7768 -1227.1717 0.18493 -3847.0265 -4.7401544 -0.026622463 7122.6211
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310 0.31 -4897.8433 -889.83589 0.18493 -4018.537 -4.8709081 -0.026935247 6809.4191
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320 0.32 -5002.8382 -932.43967 0.18493 -4177.0644 -4.9756735 -0.027164737 6394.8594
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330 0.33 -5136.2116 634.66692 0.18493 -4326.4989 -5.1090176 -0.027194004 6270.4807
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340 0.34 -5275.1001 568.17936 0.18493 -4468.5857 -5.2477786 -0.027321502 6245.7125
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350 0.35 -5357.0809 408.84517 0.18493 -4598.2143 -5.3296099 -0.027470942 5876.7239
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360 0.36 -5419.0026 1796.4367 0.18493 -4716.1124 -5.3913649 -0.027637632 5443.2379
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370 0.37 -5463.3559 -3068.041 0.18493 -4818.7605 -5.4355423 -0.027813594 4991.7992
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380 0.38 -5580.6461 -304.67279 0.18493 -4912.0844 -5.5528568 -0.027789339 5177.3962
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390 0.39 -5641.4967 148.18125 0.18493 -4999.847 -5.6136572 -0.027839476 4968.9867
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400 0.4 -5665.4653 369.42211 0.18493 -5081.4437 -5.6374901 -0.027975159 4522.7106
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410 0.41 -5727.4286 -1574.6321 0.18493 -5154.123 -5.6993182 -0.028110465 4439.7247
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420 0.42 -5803.826 610.74413 0.18493 -5221.4478 -5.7756645 -0.028161516 4509.9843
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430 0.43 -5850.4029 2172.9548 0.18493 -5286.4767 -5.8222074 -0.028195559 4367.0904
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440 0.44 -5869.2916 -679.92811 0.18493 -5343.1567 -5.8411375 -0.028154024 4074.4308
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450 0.45 -5912.3342 -577.02779 0.18493 -5394.3218 -5.8841456 -0.028188608 4011.5301
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460 0.46 -5967.1367 850.99628 0.18493 -5441.6429 -5.9387568 -0.028379849 4069.466
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470 0.47 -5993.0037 -1787.4629 0.18493 -5484.4184 -5.9644216 -0.028582147 3938.526
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480 0.48 -6026.5187 -144.22806 0.18493 -5522.0869 -5.9978628 -0.028655951 3906.3609
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490 0.49 -6058.3397 -45.646348 0.18493 -5555.5067 -6.0295665 -0.028773239 3893.98
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500 0.5 -6094.053 764.47978 0.18493 -5584.5286 -6.0653038 -0.028749181 3945.7985
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510 0.51 -6098.8878 906.01959 0.18493 -5610.4273 -6.070001 -0.028886805 3782.6771
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520 0.52 -6080.1583 54.99003 0.18493 -5630.1057 -6.0511675 -0.028990843 3485.2438
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530 0.53 -6117.0422 -1673.4592 0.18493 -5643.3456 -6.0880145 -0.029027675 3668.3448
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540 0.54 -6151.4264 -524.82139 0.18493 -5651.1622 -6.1223536 -0.029072849 3874.0869
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550 0.55 -6170.7654 1712.0999 0.18493 -5655.2802 -6.1417382 -0.029027209 3991.9593
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560 0.56 -6166.8009 -477.56946 0.18493 -5653.6954 -6.1377583 -0.029042602 3973.5309
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570 0.57 -6160.7091 -361.66608 0.18493 -5647.2641 -6.1315307 -0.029178391 3976.1597
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580 0.58 -6173.9145 325.00145 0.18493 -5635.2676 -6.1445792 -0.029335346 4171.3251
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590 0.59 -6167.1178 -80.037617 0.18493 -5618.4987 -6.1375514 -0.029566418 4248.5508
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600 0.6 -6148.2177 916.0679 0.18493 -5596.6135 -6.118551 -0.029666683 4271.6675
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610 0.61 -6125.7165 -1139.7588 0.18493 -5569.1718 -6.095964 -0.029752453 4309.927
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620 0.62 -6142.796 308.70088 0.18493 -5536.1149 -6.112915 -0.029880966 4698.1874
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630 0.63 -6129.9383 -47.803419 0.18493 -5500.3524 -6.1000374 -0.029900918 4875.5639
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640 0.64 -6099.3919 -923.16834 0.18493 -5462.9283 -6.0694692 -0.029922646 4928.8258
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650 0.65 -6084.579 -244.8304 0.18493 -5424.1831 -6.0544676 -0.03011135 5114.1586
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660 0.66 -6066.472 465.56678 0.18493 -5385.1376 -6.0362355 -0.030236485 5276.3088
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670 0.67 -6047.6719 2243.8323 0.18493 -5346.1225 -6.0173701 -0.030301802 5432.8556
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680 0.68 -6022.6745 -1836.221 0.18493 -5310.102 -5.9922687 -0.030405809 5518.2188
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690 0.69 -5978.8342 -1304.3184 0.18493 -5273.8837 -5.9482612 -0.030573058 5459.1937
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700 0.7 -5991.2943 323.69703 0.18493 -5238.9272 -5.9606473 -0.030647003 5826.3913
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710 0.71 -5986.361 1186.1641 0.18493 -5203.6284 -5.955542 -0.030819088 6061.545
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720 0.72 -5954.192 1799.9381 0.18493 -5171.8208 -5.9232663 -0.030925694 6058.7458
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730 0.73 -5916.014 -865.73853 0.18493 -5143.0037 -5.8848943 -0.031119775 5986.2542
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740 0.74 -5910.7744 -68.556634 0.18493 -5116.9017 -5.8795688 -0.031205553 6147.8139
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750 0.75 -5906.9676 1246.8702 0.18493 -5092.9874 -5.8757585 -0.031209094 6303.5288
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760 0.76 -5906.4776 -1405.1682 0.18493 -5071.3811 -5.8751637 -0.031313926 6467.0548
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770 0.77 -5905.3464 472.50467 0.18493 -5052.9549 -5.8738552 -0.031491229 6600.9884
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780 0.78 -5924.2458 -921.98835 0.18493 -5037.7723 -5.8926544 -0.031591446 6864.9221
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790 0.79 -5889.7281 732.94871 0.18493 -5028.07 -5.8578394 -0.031888732 6672.7498
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800 0.8 -5867.9863 -1134.0193 0.18493 -5022.002 -5.8359232 -0.032063073 6551.3705
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810 0.81 -5871.8994 -497.25772 0.18493 -5017.3082 -5.8399785 -0.031920926 6618.0234
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820 0.82 -5856.2899 1604.2619 0.18493 -5013.7387 -5.8242906 -0.031999275 6524.7848
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830 0.83 -5888.4995 56.403587 0.18493 -5009.9563 -5.8562217 -0.03227779 6803.5092
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840 0.84 -5871.8315 -988.18571 0.18493 -5005.5991 -5.8393187 -0.032512823 6708.1738
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850 0.85 -5882.2676 -283.23078 0.18493 -5001.9778 -5.8493059 -0.032961676 6817.0352
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860 0.86 -5912.3952 1375.4443 0.18493 -4996.3864 -5.8794797 -0.032915526 7093.6467
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870 0.87 -5903.9361 2796.9283 0.18493 -4991.8252 -5.870891 -0.033045076 7063.4607
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880 0.88 -5861.8081 -908.29232 0.18493 -4987.1597 -5.8284887 -0.033319488 6773.3479
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890 0.89 -5863.4157 -810.75451 0.18493 -4979.9225 -5.8299552 -0.033460475 6841.8425
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900 0.9 -5884.9039 1572.2795 0.18493 -4969.4764 -5.8514328 -0.033471119 7089.145
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910 0.91 -5833.544 13.186931 0.18493 -4955.7993 -5.799849 -0.033695039 6797.3258
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920 0.92 -5817.465 -685.96605 0.18493 -4938.0488 -5.7839051 -0.033559888 6810.2703
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930 0.93 -5839.4058 920.09219 0.18493 -4916.1996 -5.80616 -0.033245799 7149.3836
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940 0.94 -5832.3164 1320.7198 0.18493 -4890.4343 -5.7993605 -0.032955909 7294.0108
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950 0.95 -5810.697 878.78702 0.18493 -4861.7787 -5.7775761 -0.033120875 7348.5002
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960 0.96 -5788.1088 -215.7805 0.18493 -4829.6714 -5.7551007 -0.033008172 7422.2166
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970 0.97 -5781.4329 -339.90628 0.18493 -4796.3086 -5.7484812 -0.032951633 7628.8817
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980 0.98 -5781.351 2087.8844 0.18493 -4761.7049 -5.7486537 -0.032697256 7896.2219
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990 0.99 -5762.4416 -238.18485 0.18493 -4725.7458 -5.7296635 -0.032778098 8028.2559
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1000 1 -5722.4631 -413.78218 0.18493 -4691.9647 -5.6896424 -0.032820679 7980.2627
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Loop time of 49.5358 on 1 procs for 1000 steps with 1000 atoms
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Performance: 1.744 ns/day, 13.760 hours/ns, 20.187 timesteps/s, 20.187 katom-step/s
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99.2% 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 | 49.328 | 49.328 | 49.328 | 0.0 | 99.58
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Neigh | 0.18371 | 0.18371 | 0.18371 | 0.0 | 0.37
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Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 0.02
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Output | 0.0021156 | 0.0021156 | 0.0021156 | 0.0 | 0.00
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Modify | 0.0081661 | 0.0081661 | 0.0081661 | 0.0 | 0.02
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Other | | 0.002316 | | | 0.00
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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: 4433 ave 4433 max 4433 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 113113 ave 113113 max 113113 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 15148 ave 15148 max 15148 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 113113
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Ave neighs/atom = 113.113
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Neighbor list builds = 72
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Dangerous builds = 0
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Total wall time: 0:00:49
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