294 lines
13 KiB
Groff
294 lines
13 KiB
Groff
LAMMPS (8 Apr 2021)
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# Coarse-Grained SPC/E Water
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variable T equal 300.0
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variable rc equal 9.0
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variable rcD equal 10.0
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units real
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boundary p p p
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atom_style atomic
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dimension 3
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newton on
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comm_modify vel yes
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read_data cg_spce.data
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.310000 40.310000 40.310000)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2180 atoms
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read_data CPU = 0.020 seconds
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pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262
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pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 ${T} ${rc} 385262
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pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 ${rc} 385262
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pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 9 385262
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pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc}
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pair_coeff 1 1 table cg_spce_table.pot VOTCA 9
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WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr.
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Should only be flagged at inflection points (../pair_table.cpp:461)
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pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD}
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pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10
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timestep 1.0
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run_style verlet
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velocity all create ${T} 68768932
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velocity all create 300 68768932
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thermo_style custom step time temp press
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thermo 10
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fix 1 all nve
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run 2000
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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 = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 7 7 7
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) 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/newton
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bin: standard
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(2) pair dpd/ext/tstat, perpetual, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 5.380 | 5.380 | 5.380 Mbytes
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Step Time Temp Press
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0 0 300 7368.7186
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10 10 298.34842 6443.6033
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20 20 303.36187 9303.0158
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30 30 301.59356 7533.7912
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40 40 300.97217 5623.9089
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50 50 300.31652 9105.8093
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60 60 296.92173 9213.304
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70 70 294.36593 12701.327
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80 80 295.30077 6098.4732
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90 90 296.35396 8051.719
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100 100 293.72532 5555.983
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110 110 290.95711 9001.8346
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120 120 290.91972 10264.241
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130 130 294.14911 11450.959
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140 140 299.11994 7244.1639
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150 150 301.20082 7675.7516
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160 160 300.71883 9718.1901
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170 170 295.47176 8931.1414
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180 180 290.45284 7381.7674
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190 190 291.66922 11028.436
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200 200 294.0543 11897.269
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210 210 299.17955 8939.2171
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220 220 298.45193 8047.038
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230 230 300.48548 10033.64
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240 240 299.24752 6310.7247
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250 250 304.51487 8710.5626
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260 260 303.6513 5230.8162
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270 270 300.76074 12164.773
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280 280 302.60275 11145.98
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290 290 297.22957 9521.4384
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300 300 297.1365 7446.9006
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310 310 292.18323 8021.8344
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320 320 295.03958 9130.8594
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330 330 293.9622 4647.512
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340 340 290.77751 8001.486
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350 350 292.34687 11887.668
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360 360 295.95968 9262.148
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370 370 293.50476 4181.549
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380 380 288.69498 7632.071
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390 390 289.63957 5130.0205
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400 400 295.02212 5643.5024
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410 410 296.3944 7267.235
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420 420 299.22019 7149.9305
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430 430 298.36689 8384.595
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440 440 295.33149 10515.75
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450 450 294.76959 11569.389
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460 460 300.141 7272.4453
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470 470 299.14431 7792.5419
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480 480 302.3697 5837.8675
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490 490 301.94692 6999.1059
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500 500 300.25929 4885.3948
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510 510 302.50013 8231.0438
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520 520 300.76412 8445.0349
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530 530 298.5016 9110.432
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540 540 301.14513 9348.6421
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550 550 297.36425 10753.314
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560 560 296.50046 10476.823
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570 570 300.57267 9889.7968
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580 580 300.4868 8377.423
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590 590 296.65103 6859.32
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600 600 298.50013 7080.5995
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610 610 300.28274 9502.5438
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620 620 298.45508 8819.7846
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630 630 300.24859 6291.4944
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640 640 299.38719 7430.2366
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650 650 297.91915 9435.3218
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660 660 300.61208 6287.9931
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670 670 303.59291 8357.7639
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680 680 301.85511 1697.3038
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690 690 298.96873 5210.2286
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700 700 298.09035 7510.4359
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710 710 303.11692 10129.526
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720 720 302.65473 10488.388
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730 730 300.15444 7118.5953
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740 740 300.19245 10582.032
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750 750 296.73618 6538.0363
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760 760 299.72857 7588.9487
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770 770 299.00347 6633.9983
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780 780 301.38129 8053.5347
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790 790 298.54819 8711.4965
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800 800 305.54197 9717.9727
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810 810 302.96497 7582.0444
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820 820 306.81537 9433.6446
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830 830 309.16373 10088.582
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840 840 313.53881 9509.8624
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850 850 310.82992 5366.015
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860 860 306.49798 8499.9157
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870 870 308.93421 5690.3242
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880 880 302.56668 5526.3636
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890 890 306.72501 7380.8469
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900 900 308.87199 10388.13
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910 910 312.7367 6613.0734
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920 920 308.34508 5903.4291
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930 930 306.39924 8615.6622
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940 940 310.37544 6849.4694
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950 950 310.13051 6188.7605
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960 960 308.68049 7637.532
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970 970 302.85465 6448.7926
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980 980 307.40719 8763.0959
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990 990 304.02815 8373.6518
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1000 1000 300.69539 5682.6678
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1010 1010 299.16385 6012.246
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1020 1020 305.118 7913.4144
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1030 1030 304.20382 10580.788
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1040 1040 302.91134 7698.4548
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1050 1050 298.08593 8952.6724
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1060 1060 302.56196 10602.997
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1070 1070 305.98211 12174.358
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1080 1080 305.70253 12288.219
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1090 1090 303.22805 7922.7166
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1100 1100 301.54879 5031.3836
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1110 1110 302.57611 8547.4189
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1120 1120 302.00845 12966.595
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1130 1130 296.10912 4514.1707
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1140 1140 295.11601 6543.7239
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1150 1150 287.29188 6453.3386
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1160 1160 284.83881 7168.9427
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1170 1170 289.77871 7895.7434
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1180 1180 293.48011 7680.6885
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1190 1190 295.69035 8609.6593
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1200 1200 296.0653 7343.68
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1210 1210 302.72922 6973.6048
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1220 1220 304.11805 7322.7664
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1230 1230 300.24647 6418.2612
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1240 1240 293.24074 9039.1214
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1250 1250 300.56214 7877.4055
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1260 1260 308.03086 5644.2135
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1270 1270 311.12289 6875.5126
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1280 1280 307.83182 7204.9894
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1290 1290 309.58491 9993.2255
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1300 1300 305.36536 8626.859
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1310 1310 304.35084 3471.1205
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1320 1320 304.40125 2149.2701
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1330 1330 295.74547 6252.9592
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1340 1340 293.16034 3407.4408
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1350 1350 298.6302 10139.977
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1360 1360 300.46627 7312.9011
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1370 1370 298.00367 2780.8886
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1380 1380 300.97807 9403.3451
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1390 1390 294.32612 12005.453
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1400 1400 296.13403 5569.4907
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1410 1410 297.86152 9558.6064
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1420 1420 303.01992 8678.345
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1430 1430 298.53849 5544.6316
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1440 1440 293.60633 12879.765
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1450 1450 296.28813 9312.4229
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1460 1460 292.64466 8344.5877
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1470 1470 295.28975 7689.9396
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1480 1480 300.10761 7436.7346
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1490 1490 291.6152 8909.6757
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1500 1500 286.644 9756.5014
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1510 1510 294.52064 10383.164
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1520 1520 297.49618 4972.89
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1530 1530 295.63379 6192.5729
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1540 1540 295.04528 4987.7191
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1550 1550 290.41403 7013.6076
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1560 1560 295.62326 7222.5009
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1570 1570 299.90584 4282.5688
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1580 1580 299.04532 7885.433
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1590 1590 300.03907 5508.0652
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1600 1600 298.05683 9262.3744
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1610 1610 297.50015 9544.6913
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1620 1620 303.21217 6393.6756
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1630 1630 304.44383 9674.6583
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1640 1640 302.68977 9065.4408
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1650 1650 303.62415 6851.1575
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1660 1660 306.11103 8592.0481
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1670 1670 300.84566 8483.551
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1680 1680 303.92882 10113.096
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1690 1690 305.02534 7389.9402
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1700 1700 303.52902 5541.9256
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1710 1710 299.27905 9547.7344
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1720 1720 294.14366 7269.2402
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1730 1730 299.49977 8086.0601
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1740 1740 298.66942 7026.6067
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1750 1750 296.94428 9595.2435
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1760 1760 297.36921 6268.7436
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1770 1770 299.88423 10598.189
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1780 1780 293.76868 7405.7641
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1790 1790 297.19444 10837.102
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1800 1800 296.46054 8345.699
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1810 1810 299.06801 5256.5992
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1820 1820 294.17725 5510.7529
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1830 1830 286.78527 6310.8881
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1840 1840 284.89686 8249.1144
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1850 1850 293.79389 4578.9263
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1860 1860 298.31279 8752.305
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1870 1870 295.31087 8401.2736
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1880 1880 298.13297 4354.8694
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1890 1890 298.90786 11454.088
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1900 1900 299.1416 9121.4138
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1910 1910 296.43134 12157.884
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1920 1920 292.05445 8613.1522
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1930 1930 300.3421 7898.3626
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1940 1940 304.55746 6311.259
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1950 1950 304.03899 8789.3537
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1960 1960 305.08259 7243.5622
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1970 1970 304.0858 8712.4796
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1980 1980 299.14574 5166.3501
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1990 1990 300.07254 10019.769
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2000 2000 301.78176 8789.7968
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Loop time of 91.2059 on 1 procs for 2000 steps with 2180 atoms
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Performance: 1.895 ns/day, 12.667 hours/ns, 21.928 timesteps/s
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99.8% CPU use with 1 MPI tasks x no 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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Pair | 90.668 | 90.668 | 90.668 | 0.0 | 99.41
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Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 0.25
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Comm | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.23
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Output | 0.0049558 | 0.0049558 | 0.0049558 | 0.0 | 0.01
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Modify | 0.052906 | 0.052906 | 0.052906 | 0.0 | 0.06
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Other | | 0.03904 | | | 0.04
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Nlocal: 2180.00 ave 2180 max 2180 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 6693.00 ave 6693 max 6693 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 261496.0 ave 261496 max 261496 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 261496
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Ave neighs/atom = 119.95229
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Neighbor list builds = 25
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Dangerous builds = 0
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Total wall time: 0:01:31
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