189 lines
13 KiB
Groff
189 lines
13 KiB
Groff
LAMMPS (22 Dec 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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units metal
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atom_style atomic
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boundary p p p
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read_data data.fe
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Reading data file ...
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orthogonal box = (0 0 0) to (28.544 28.544 28.544)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2010 atoms
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reading velocities ...
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2010 velocities
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read_data CPU = 0.008 seconds
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pair_style meam
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pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe
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thermo 10
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thermo_style custom step pe etotal fmax fnorm temp press
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thermo_modify format 4*6 %14.10f
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#dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m
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min_style fire
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minimize 0 1e-8 2000 2000
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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 = 6.8
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ghost atom cutoff = 6.8
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binsize = 3.4, bins = 9 9 9
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair meam, perpetual
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attributes: full, newton on
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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 meam, perpetual, half/full from (1)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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Parameters for fire:
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dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
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0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
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Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.27 | 13.27 Mbytes
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Step PotEng TotEng Fmax Fnorm Temp Press
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0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191
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10 -8620.4188 -8561.2881 8.7382189895 39.4289227713 227.7028096591 31245.842
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20 -8637.3058 -8611.0805 0.7027399836 5.0712657863 100.9892872429 25202.715
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30 -8638.5165 -8635.874 0.3094254276 1.7040057516 10.1754959665 24080.467
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40 -8638.7427 -8638.5392 0.0890706180 0.5572689004 0.7835708954 24100.748
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50 -8638.7659 -8638.7619 0.0159599352 0.2120652264 0.0154352372 24069.592
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60 -8638.7745 -8638.7656 0.0055805129 0.1093712230 0.0342244570 24065.745
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70 -8638.7827 -8638.7687 0.0030177878 0.0608444174 0.0535987591 24064.023
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80 -8638.7854 -8638.7854 0.0133124350 0.0520775184 0.0000023757 24062.203
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90 -8638.7854 -8638.7854 0.0024041647 0.0414667362 0.0001379013 24062.178
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100 -8638.7855 -8638.7854 0.0015720081 0.0405193198 0.0003414973 24062.128
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110 -8638.7857 -8638.7854 0.0014582503 0.0385615718 0.0009091205 24062.03
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120 -8638.7865 -8638.7856 0.0010692751 0.0300335877 0.0033297604 24061.625
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130 -8638.7872 -8638.7872 0.0012042254 0.0198180280 0.0000839361 24061.119
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140 -8638.7872 -8638.7872 0.0006807783 0.0194633254 0.0000241496 24061.115
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150 -8638.7872 -8638.7872 0.0006707020 0.0191491051 0.0000676704 24061.106
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160 -8638.7873 -8638.7872 0.0006471253 0.0184800327 0.0001689602 24061.083
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170 -8638.7874 -8638.7873 0.0005401322 0.0154330632 0.0006051648 24060.975
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180 -8638.7877 -8638.7876 0.0222503960 0.0419732193 0.0000864255 24060.676
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190 -8638.7877 -8638.7877 0.0002671860 0.0076779892 0.0000010637 24060.676
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200 -8638.7877 -8638.7877 0.0002645788 0.0076001326 0.0000055394 24060.673
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210 -8638.7877 -8638.7877 0.0002585995 0.0074296740 0.0000158210 24060.667
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220 -8638.7877 -8638.7877 0.0002305586 0.0066366674 0.0000625409 24060.637
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230 -8638.7877 -8638.7877 0.0191152696 0.0318194001 0.0001633281 24060.515
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240 -8638.7878 -8638.7878 0.0010683168 0.0037842930 0.0000002819 24060.51
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250 -8638.7878 -8638.7878 0.0002863860 0.0032582040 0.0000015736 24060.509
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260 -8638.7878 -8638.7878 0.0001086886 0.0031669815 0.0000034162 24060.506
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270 -8638.7878 -8638.7878 0.0001002125 0.0029212065 0.0000096700 24060.497
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280 -8638.7878 -8638.7878 0.0016933152 0.0031280416 0.0000328005 24060.455
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290 -8638.7878 -8638.7878 0.0004172974 0.0017452435 0.0000005901 24060.449
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300 -8638.7878 -8638.7878 0.0000516088 0.0015168494 0.0000016177 24060.445
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310 -8638.7878 -8638.7878 0.0000458735 0.0013510065 0.0000035690 24060.439
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320 -8638.7878 -8638.7878 0.0000529426 0.0008482378 0.0000003085 24060.421
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330 -8638.7878 -8638.7878 0.0001793711 0.0008608557 0.0000002160 24060.42
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340 -8638.7878 -8638.7878 0.0000552824 0.0007689773 0.0000004978 24060.418
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350 -8638.7878 -8638.7878 0.0000220045 0.0006541813 0.0000011366 24060.414
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360 -8638.7878 -8638.7878 0.0005034381 0.0008435399 0.0000000072 24060.405
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370 -8638.7878 -8638.7878 0.0001050744 0.0004368008 0.0000000659 24060.405
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380 -8638.7878 -8638.7878 0.0000127939 0.0003822331 0.0000001503 24060.404
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390 -8638.7878 -8638.7878 0.0000102870 0.0003085895 0.0000003626 24060.401
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400 -8638.7878 -8638.7878 0.0000153795 0.0002173162 0.0000000084 24060.398
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410 -8638.7878 -8638.7878 0.0000166762 0.0002065760 0.0000000209 24060.397
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420 -8638.7878 -8638.7878 0.0000098838 0.0001903394 0.0000000449 24060.397
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430 -8638.7878 -8638.7878 0.0000154646 0.0001417776 0.0000001142 24060.395
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440 -8638.7878 -8638.7878 0.0000734302 0.0001584259 0.0000000025 24060.394
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450 -8638.7878 -8638.7878 0.0000149189 0.0001059754 0.0000000064 24060.394
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460 -8638.7878 -8638.7878 0.0000051011 0.0000940137 0.0000000137 24060.393
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470 -8638.7878 -8638.7878 0.0000800679 0.0001369245 0.0000000346 24060.392
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480 -8638.7878 -8638.7878 0.0000174300 0.0000603252 0.0000000007 24060.392
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490 -8638.7878 -8638.7878 0.0000016853 0.0000516242 0.0000000019 24060.392
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500 -8638.7878 -8638.7878 0.0000019163 0.0000458853 0.0000000042 24060.392
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510 -8638.7878 -8638.7878 0.0000026929 0.0000287951 0.0000000004 24060.391
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520 -8638.7878 -8638.7878 0.0000072250 0.0000294234 0.0000000003 24060.391
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530 -8638.7878 -8638.7878 0.0000025585 0.0000260184 0.0000000006 24060.391
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540 -8638.7878 -8638.7878 0.0000009444 0.0000221035 0.0000000013 24060.391
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550 -8638.7878 -8638.7878 0.0000172399 0.0000293221 0.0000000000 24060.39
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560 -8638.7878 -8638.7878 0.0000033822 0.0000148369 0.0000000001 24060.39
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570 -8638.7878 -8638.7878 0.0000004145 0.0000128892 0.0000000002 24060.39
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580 -8638.7878 -8638.7878 0.0000003636 0.0000104065 0.0000000004 24060.39
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590 -8638.7878 -8638.7878 0.0000006949 0.0000073604 0.0000000000 24060.39
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600 -8638.7878 -8638.7878 0.0000004550 0.0000069858 0.0000000000 24060.39
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610 -8638.7878 -8638.7878 0.0000002705 0.0000064271 0.0000000001 24060.39
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620 -8638.7878 -8638.7878 0.0000004274 0.0000047909 0.0000000001 24060.39
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630 -8638.7878 -8638.7878 0.0000025336 0.0000053210 0.0000000000 24060.39
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640 -8638.7878 -8638.7878 0.0000005773 0.0000035713 0.0000000000 24060.39
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650 -8638.7878 -8638.7878 0.0000001315 0.0000031757 0.0000000000 24060.39
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660 -8638.7878 -8638.7878 0.0000027388 0.0000046149 0.0000000000 24060.39
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670 -8638.7878 -8638.7878 0.0000005476 0.0000020449 0.0000000000 24060.39
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680 -8638.7878 -8638.7878 0.0000000684 0.0000017461 0.0000000000 24060.39
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690 -8638.7878 -8638.7878 0.0000000556 0.0000015531 0.0000000000 24060.39
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700 -8638.7878 -8638.7878 0.0000000665 0.0000009720 0.0000000000 24060.39
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710 -8638.7878 -8638.7878 0.0000002222 0.0000009975 0.0000000000 24060.39
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720 -8638.7878 -8638.7878 0.0000000667 0.0000008816 0.0000000000 24060.39
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730 -8638.7878 -8638.7878 0.0000000271 0.0000007491 0.0000000000 24060.39
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740 -8638.7878 -8638.7878 0.0000005899 0.0000009891 0.0000000000 24060.39
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750 -8638.7878 -8638.7878 0.0000001226 0.0000005016 0.0000000000 24060.39
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760 -8638.7878 -8638.7878 0.0000000138 0.0000004377 0.0000000000 24060.39
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770 -8638.7878 -8638.7878 0.0000000112 0.0000003534 0.0000000000 24060.39
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780 -8638.7878 -8638.7878 0.0000000180 0.0000002492 0.0000000000 24060.39
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790 -8638.7878 -8638.7878 0.0000000194 0.0000002369 0.0000000000 24060.39
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800 -8638.7878 -8638.7878 0.0000000115 0.0000002183 0.0000000000 24060.39
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810 -8638.7878 -8638.7878 0.0000000178 0.0000001628 0.0000000000 24060.39
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820 -8638.7878 -8638.7878 0.0000000834 0.0000001823 0.0000000000 24060.39
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830 -8638.7878 -8638.7878 0.0000000169 0.0000001219 0.0000000000 24060.39
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840 -8638.7878 -8638.7878 0.0000000059 0.0000001082 0.0000000000 24060.39
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850 -8638.7878 -8638.7878 0.0000000905 0.0000001571 0.0000000000 24060.39
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860 -8638.7878 -8638.7878 0.0000000198 0.0000000695 0.0000000000 24060.39
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870 -8638.7878 -8638.7878 0.0000000019 0.0000000596 0.0000000000 24060.39
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880 -8638.7878 -8638.7878 0.0000000022 0.0000000530 0.0000000000 24060.39
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890 -8638.7878 -8638.7878 0.0000000031 0.0000000333 0.0000000000 24060.39
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900 -8638.7878 -8638.7878 0.0000000082 0.0000000340 0.0000000000 24060.39
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910 -8638.7878 -8638.7878 0.0000000029 0.0000000301 0.0000000000 24060.39
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920 -8638.7878 -8638.7878 0.0000000011 0.0000000256 0.0000000000 24060.39
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930 -8638.7878 -8638.7878 0.0000000196 0.0000000339 0.0000000000 24060.39
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940 -8638.7878 -8638.7878 0.0000000038 0.0000000172 0.0000000000 24060.39
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950 -8638.7878 -8638.7878 0.0000000005 0.0000000150 0.0000000000 24060.39
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960 -8638.7878 -8638.7878 0.0000000004 0.0000000121 0.0000000000 24060.39
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966 -8638.7878 -8638.7878 0.0000000008 0.0000000087 0.0000000000 24060.39
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Loop time of 71.0648 on 1 procs for 966 steps with 2010 atoms
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99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-8539.41337824707 -8638.78776794072 -8638.78776794073
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Force two-norm initial, final = 149.22189 8.6700128e-09
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Force max component initial, final = 33.381261 8.070854e-10
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 966 1017
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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 | 70.96 | 70.96 | 70.96 | 0.0 | 99.85
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.04
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Output | 0.0038696 | 0.0038696 | 0.0038696 | 0.0 | 0.01
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.07529 | | | 0.11
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Nlocal: 2010 ave 2010 max 2010 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 4128 ave 4128 max 4128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 113165 ave 113165 max 113165 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 226330 ave 226330 max 226330 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 226330
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Ave neighs/atom = 112.60199
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:01:11
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