forked from lijiext/lammps
285 lines
12 KiB
Groff
285 lines
12 KiB
Groff
LAMMPS (22 Sep 2017)
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# biaxial NPT deformation of WCA fluid
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units lj
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atom_style atomic
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pair_style lj/cut 1.122562
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read_data data.wca
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orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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500 atoms
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reading velocities ...
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500 velocities
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pair_coeff 1 1 1.0 1.0
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pair_modify shift yes
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neighbor 0.5 bin
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neigh_modify delay 0
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change_box all triclinic
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triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
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# these commads show the different methods that may be used to impose
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# a constant stress through isotropic or anisotropic coupling
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fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
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#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
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fix 2 all momentum 100 linear 1 1 1
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#dump 1 all atom 25 dump.lammpstrj
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#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
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thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
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thermo 50
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run 10000
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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 = 1.62256
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ghost atom cutoff = 1.62256
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binsize = 0.811281, bins = 11 11 11
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/newton/tri
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stencil: half/bin/3d/newton/tri
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
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Step c_1_press[1] c_1_press[2] c_1_press[3]
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0 6.3937851 7.0436438 6.4461087
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50 7.9020345 7.303289 14.733929
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100 8.3214325 8.385843 13.166247
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150 5.7168419 5.6083988 9.7224198
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200 3.8875348 4.0840705 7.9912973
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250 4.2933724 4.2410519 7.7200953
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300 4.5452314 4.2434949 8.6709832
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350 5.446489 5.6166962 11.300536
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400 6.0682558 5.7787878 12.106852
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450 5.3884296 5.5066688 9.9100012
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500 4.8046418 4.7115986 9.9769201
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550 4.9043933 4.6240966 9.319336
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600 4.6843238 4.9571246 9.5325487
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650 5.1952989 5.195648 9.6187047
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700 5.4163364 5.2938289 10.136655
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750 5.6723178 5.0670261 11.415221
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800 5.9379901 5.6402916 10.815209
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850 5.0695389 5.3021432 10.742859
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900 4.6498961 4.7111912 9.8453524
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950 4.4811637 5.1701321 9.4217645
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1000 4.750149 4.2420768 9.3510788
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1050 4.5973376 5.2046787 9.8633025
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1100 4.7879517 4.9051339 9.8658578
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1150 5.0528775 5.5048671 10.110905
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1200 4.9926841 5.2482049 9.9610519
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1250 4.8475836 4.8499116 9.5753651
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1300 5.2930219 5.0593566 10.869335
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1350 5.4722342 5.0830411 10.693439
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1400 4.8165803 4.9851498 10.04213
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1450 4.6276458 4.5642988 9.2306141
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1500 5.0196773 4.5470773 8.7204145
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1550 4.878246 5.1583406 10.263895
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1600 5.4921049 5.3126759 10.274755
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1650 5.4363266 5.1708866 9.9880665
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1700 4.9186005 5.2841155 9.5911223
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1750 4.9105668 4.7112031 8.9221295
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1800 4.9833291 4.886821 9.6573393
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1850 5.0729703 4.8331712 10.094971
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1900 5.7220173 5.9330299 10.580261
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1950 5.3176022 5.7140521 11.11604
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2000 5.3247727 5.5172893 10.622834
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2050 5.2055235 4.8768078 9.9819356
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2100 4.4604981 4.1427844 7.8106592
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2150 4.4406592 4.8264893 9.6662695
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2200 5.2350836 5.1039145 10.36006
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2250 5.3777857 5.3274609 11.357157
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2300 5.4888334 5.9555482 10.76346
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2350 4.6122564 4.7356468 9.0833059
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2400 4.6670237 4.4895588 9.0619648
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2450 4.2201177 4.2558397 9.4898835
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2500 5.452448 5.4336384 10.50224
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2550 5.012581 5.316158 10.324517
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2600 5.0880279 5.1264772 10.085103
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2650 4.8885834 5.2368982 9.6002032
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2700 5.1549266 5.3419678 11.335447
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2750 5.497105 5.3643445 9.9990393
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2800 4.8826744 4.9875712 10.125435
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2850 4.8617121 5.1282348 9.5629401
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2900 4.7883446 4.6187804 9.0562496
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2950 4.7656266 5.1293592 10.693811
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3000 5.2676745 5.110172 9.3512146
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3050 4.5749222 4.8413907 10.311305
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3100 5.0794819 5.265009 9.1598496
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3150 5.2078869 5.1879882 10.412548
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3200 5.0187616 4.6226213 9.7266174
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3250 5.1541897 4.5157063 9.8355764
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3300 5.0721396 5.3545282 10.174356
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3350 5.3984495 5.3222207 10.008886
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3400 5.1263226 5.1189192 10.361534
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3450 5.1251845 4.8312752 9.6546597
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3500 5.1133696 5.2646289 10.320765
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3550 4.9884235 5.3861707 9.1944042
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3600 5.196909 5.203186 10.085965
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3650 5.4717592 5.2205442 10.251283
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3700 5.4429771 5.3027898 11.385714
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3750 5.5688484 5.5980199 10.558193
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3800 4.5239453 4.7021545 8.952588
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3850 4.6438079 4.6409958 9.3890154
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3900 5.1108473 4.8787691 10.665694
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3950 5.6398426 5.4386578 10.668189
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4000 5.063697 4.9663173 10.513266
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4050 4.8770847 4.4603573 9.8101845
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4100 4.3950768 4.3579384 8.3402845
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4150 4.3355402 5.0429352 10.323111
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4200 4.7688478 5.051487 9.0632339
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4250 4.9879366 5.3367146 10.409554
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4300 5.4578199 5.4889206 10.418789
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4350 5.6598068 5.4538572 10.842349
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4400 5.3705312 5.3796871 10.430547
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4450 4.663804 5.058851 9.2705923
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4500 4.3439039 4.3523422 8.1747925
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4550 4.5414802 4.3750772 9.2702452
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4600 4.9216199 5.2897069 10.747727
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4650 5.5154852 5.9628437 10.5168
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4700 5.45199 5.382787 10.654544
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4750 4.7525419 5.4701385 9.3189378
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4800 5.3696365 4.6134207 9.4455676
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4850 5.2444123 5.035993 9.4148435
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4900 5.6006507 4.8536828 10.283579
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4950 5.155711 4.978634 10.58973
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5000 5.0854607 4.9853307 9.2414296
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5050 5.1098462 4.7349164 9.8739001
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5100 5.1989395 5.0217416 9.8780949
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5150 5.612116 5.2165007 10.338464
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5200 5.0571356 5.3109846 10.685262
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5250 5.4832657 5.0371665 8.9420853
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5300 4.5312549 4.9629392 8.2478064
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5350 5.1617038 5.0533699 10.452218
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5400 5.7873394 5.6776926 11.926526
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5450 5.7002516 5.243239 10.940265
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5500 4.7896799 4.898544 10.163856
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5550 4.9155627 4.9567495 9.4445476
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5600 4.2447343 4.5045912 8.7732992
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5650 5.070197 4.7343938 9.9908239
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5700 4.9609446 5.0901934 10.812786
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5750 5.4001631 5.5552888 10.085896
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5800 5.4209837 4.7153245 9.6865245
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5850 4.9801041 5.180338 9.8930439
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5900 5.3423595 5.2341361 10.294159
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5950 5.683047 5.6830131 10.24313
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6000 5.0618789 5.4533644 10.713412
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6050 5.4034888 4.6341621 10.031976
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6100 5.1934299 4.7525347 9.1287151
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6150 5.0092398 4.806931 10.024305
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6200 5.3046516 5.3083532 9.6396223
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6250 5.2824046 4.7957557 10.305279
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6300 5.3007029 5.0071874 11.175322
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6350 5.1128883 4.990408 9.3439118
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6400 5.0543602 4.9971378 9.8259954
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6450 4.8843692 4.9116343 10.08132
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6500 4.5966453 4.8042861 9.160272
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6550 4.8510961 4.7096646 9.8009968
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6600 5.658307 5.2330511 10.739519
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6650 5.2374409 5.3241249 10.291779
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6700 4.9006975 5.0036186 9.9872029
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6750 5.2209104 5.1826025 9.5671875
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6800 4.5238727 4.3070529 8.6072303
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6850 4.2617247 4.7551571 9.7302077
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6900 5.6499354 4.8714257 10.723511
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6950 5.6881769 5.1800721 10.18134
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7000 5.588834 5.0104896 10.304105
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7050 4.9404045 4.8589121 9.7096741
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7100 5.2208179 4.9339808 9.7737491
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7150 5.4507842 5.046485 10.734783
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7200 4.9737171 5.5760486 9.1627431
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7250 4.5967409 4.750471 9.315832
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7300 5.5147308 5.3202861 10.542679
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7350 5.7730418 5.5363574 10.384376
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7400 4.9879586 5.2837443 9.4485798
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7450 5.1862431 4.8357842 10.017598
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7500 5.4528245 5.1864957 10.941774
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7550 5.4202434 5.1089468 10.128264
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7600 4.8063537 4.8723653 9.0364984
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7650 4.3144701 4.6148377 9.4939315
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7700 4.9033831 5.5327473 9.9054613
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7750 5.0693093 5.0768222 10.473081
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7800 5.0591805 5.6009473 10.006225
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7850 5.15269 5.468248 10.404619
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7900 5.1971759 5.0615117 9.9614488
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7950 4.9771238 4.886213 9.4730722
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8000 4.7731123 5.1111433 9.9550597
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8050 5.1655183 5.4432364 9.6649669
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8100 5.4597006 5.4026039 11.631184
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8150 5.3229643 5.4394219 9.9830611
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8200 4.5420712 4.9359646 9.0121988
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8250 4.5455108 4.3883996 10.304568
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8300 5.219721 5.1571958 10.305462
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8350 4.7291561 4.7391636 9.0768372
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8400 5.3262934 5.8221591 11.065466
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8450 4.7583026 5.2282086 10.291955
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8500 4.9174536 4.5701979 10.140444
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8550 4.459922 4.8293188 9.4438719
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8600 4.7962584 4.5811071 9.5158666
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8650 4.6097275 4.431952 9.4350505
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8700 5.166554 5.2000584 11.162202
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8750 5.2353596 5.1668944 10.829751
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8800 5.3150111 4.9983333 9.8402224
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8850 4.9571197 4.9196589 9.4880549
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8900 4.902223 4.7539187 10.002425
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8950 4.9531983 5.0517321 9.7838444
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9000 5.4003802 4.9900303 10.550808
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9050 4.9254643 5.0678701 10.24321
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9100 4.9902263 4.9056928 9.0326566
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9150 5.1003677 5.1555374 10.049056
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9200 5.2358131 5.5834504 10.354698
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9250 5.5781649 5.1188429 10.361369
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9300 5.2100192 5.0737267 10.074694
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9350 5.1462976 4.8010759 9.0279769
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9400 5.0177693 5.4890092 10.03612
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9450 5.2507957 5.541141 10.639854
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9500 5.836784 4.9498236 10.288015
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9550 5.4698183 5.8761209 10.979924
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9600 5.0534023 5.0043428 10.436057
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9650 4.3619773 4.5413125 9.047513
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9700 4.3777508 4.7902251 8.9501908
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9750 4.6851974 4.3152085 8.825764
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9800 5.7312665 4.850913 10.247637
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9850 6.2290614 5.5480801 10.934907
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9900 6.0316892 6.1098926 11.562223
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9950 5.6370814 5.3933342 11.148805
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10000 4.6429923 5.0853156 9.4267693
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Loop time of 3.06414 on 4 procs for 10000 steps with 500 atoms
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Performance: 1409858.531 tau/day, 3263.561 timesteps/s
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99.4% CPU use with 4 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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---------------------------------------------------------------
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Pair | 0.27954 | 0.30916 | 0.3866 | 8.1 | 10.09
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Neigh | 1.0657 | 1.129 | 1.2853 | 8.5 | 36.85
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Comm | 0.56334 | 0.80526 | 0.89816 | 15.6 | 26.28
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Output | 0.0032749 | 0.0041527 | 0.006541 | 2.1 | 0.14
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Modify | 0.6522 | 0.67016 | 0.69843 | 2.1 | 21.87
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Other | | 0.1464 | | | 4.78
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Nlocal: 125 ave 130 max 122 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Nghost: 459.75 ave 470 max 448 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Neighs: 837 ave 867 max 811 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3348
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Ave neighs/atom = 6.696
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Neighbor list builds = 4589
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:03
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