forked from lijiext/lammps
339 lines
20 KiB
Groff
339 lines
20 KiB
Groff
LAMMPS (09 Jan 2020)
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# 2d Lennard-Jones melt and subsequent energy minimization
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 800 atoms
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create_atoms CPU = 0.000345 secs
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mass 1 1.0
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velocity all create 5.0 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all enforce2d
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#dump 1 all atom 100 dump.min
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#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 4
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#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 4
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thermo 100
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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 = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 22 22 1
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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/atomonly/newton
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stencil: half/bin/2d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.461717 0 2.532033 5.0190509
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100 3.2788864 -0.74311698 0 2.5316708 15.912832
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200 3.3041082 -0.77000277 0 2.5299752 15.602653
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300 3.3840228 -0.84859211 0 2.5312006 15.188203
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400 3.3916063 -0.85694601 0 2.5304208 15.383853
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500 3.3136052 -0.77935263 0 2.5301106 15.833296
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600 3.3888915 -0.85213743 0 2.532518 15.162759
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700 3.2123675 -0.67642318 0 2.5319289 16.310565
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800 3.3016275 -0.76569171 0 2.5318087 15.639335
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900 3.4639203 -0.92788002 0 2.5317104 14.765912
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1000 3.3256788 -0.79078181 0 2.5307399 15.599298
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Loop time of 0.14894 on 1 procs for 1000 steps with 800 atoms
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Performance: 2900496.844 tau/day, 6714.113 timesteps/s
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99.0% 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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---------------------------------------------------------------
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Pair | 0.091005 | 0.091005 | 0.091005 | 0.0 | 61.10
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Neigh | 0.040404 | 0.040404 | 0.040404 | 0.0 | 27.13
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Comm | 0.003588 | 0.003588 | 0.003588 | 0.0 | 2.41
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Output | 0.000226 | 0.000226 | 0.000226 | 0.0 | 0.15
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Modify | 0.010077 | 0.010077 | 0.010077 | 0.0 | 6.77
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Other | | 0.00364 | | | 2.44
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 317 ave 317 max 317 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7743 ave 7743 max 7743 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7743
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Ave neighs/atom = 9.67875
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Neighbor list builds = 203
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Dangerous builds = 0
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neigh_modify delay 0 every 1 check yes
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#dump_modify 1 every 25
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thermo 50
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min_style fire/old
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minimize 0.0 1.0e-6 10000 10000
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Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0 -0.79078181 0 -0.79078181 12.79527
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1050 0.15078629 -2.5003801 0 -2.3497823 1.2721061
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1100 0.00074837835 -2.7050909 0 -2.7043434 -0.37905868
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1150 0.0063037865 -2.7509932 0 -2.7446973 -0.71482554
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1200 0.00034408524 -2.7960993 0 -2.7957557 -1.0263545
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1250 0.00085176575 -2.8126463 0 -2.8117956 -1.1021125
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1300 0.00033628622 -2.8280448 0 -2.8277089 -1.1471915
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1350 0.00026177536 -2.8357089 0 -2.8354474 -1.1676514
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1400 0.0011622998 -2.8431054 0 -2.8419446 -1.1596473
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1450 0.0010839093 -2.8457268 0 -2.8446442 -1.1518499
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1500 0.00024665053 -2.8480136 0 -2.8477672 -1.1520869
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1550 7.831216e-05 -2.849584 0 -2.8495057 -1.1506084
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1600 3.2759808e-05 -2.8511231 0 -2.8510904 -1.1497061
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1650 3.9272607e-05 -2.8526234 0 -2.8525841 -1.1511215
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1700 5.5569128e-05 -2.8538287 0 -2.8537732 -1.1497192
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1750 7.4734101e-05 -2.8558245 0 -2.8557498 -1.1480928
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1800 5.8181251e-05 -2.8575248 0 -2.8574667 -1.1518976
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1850 2.7589109e-05 -2.8585475 0 -2.85852 -1.1511439
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1900 0.00024942163 -2.8595367 0 -2.8592876 -1.1467285
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1950 0.00015592998 -2.8607519 0 -2.8605962 -1.1436241
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2000 0.00028229354 -2.8619889 0 -2.861707 -1.1439985
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2050 0.00024971806 -2.8634866 0 -2.8632372 -1.1509204
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2100 0.00021986576 -2.8646023 0 -2.8643827 -1.1564575
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2150 0.00011079739 -2.8664318 0 -2.8663211 -1.1525135
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2200 4.968224e-05 -2.8676285 0 -2.8675789 -1.1577511
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2250 0.00072993169 -2.8690151 0 -2.868286 -1.1626387
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2300 0.00036359157 -2.8707132 0 -2.87035 -1.1659444
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2350 9.6832406e-06 -2.871387 0 -2.8713773 -1.1678889
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2400 9.1595369e-05 -2.8719934 0 -2.8719019 -1.168413
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2450 0.00026776536 -2.8727209 0 -2.8724535 -1.1717116
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2500 3.7718609e-05 -2.8731223 0 -2.8730846 -1.172836
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2550 9.6791591e-05 -2.8738124 0 -2.8737157 -1.1743997
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2600 7.2536654e-05 -2.8742543 0 -2.8741818 -1.1746239
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2650 1.8893154e-06 -2.8749235 0 -2.8749216 -1.1766016
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2700 2.8723983e-07 -2.8753101 0 -2.8753099 -1.1802186
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2750 5.7708673e-05 -2.8758588 0 -2.8758012 -1.1854027
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2800 4.5723463e-07 -2.8762504 0 -2.87625 -1.188637
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2850 0.00040742553 -2.8770574 0 -2.8766505 -1.1889095
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2900 0.00019261386 -2.8775383 0 -2.8773459 -1.1935269
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2950 9.2541507e-06 -2.8779083 0 -2.8778991 -1.1971015
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3000 4.0734432e-05 -2.8780621 0 -2.8780214 -1.1981841
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3050 2.6984859e-05 -2.8783255 0 -2.8782986 -1.2005265
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3100 0.00037203153 -2.8787959 0 -2.8784243 -1.2041583
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3150 3.7451961e-05 -2.8793384 0 -2.879301 -1.2063399
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3200 0.00028165903 -2.8799668 0 -2.8796855 -1.2040089
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3250 9.6738762e-06 -2.880449 0 -2.8804394 -1.1972021
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3300 2.9461217e-06 -2.8806905 0 -2.8806875 -1.1939943
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3350 3.5642952e-05 -2.880824 0 -2.8807884 -1.193625
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3400 6.0881141e-07 -2.8810003 0 -2.8809997 -1.1933965
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3450 2.3583108e-05 -2.8811075 0 -2.8810839 -1.1928363
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3500 1.8866811e-05 -2.8813124 0 -2.8812936 -1.1887048
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3550 4.4326159e-06 -2.8815176 0 -2.8815132 -1.1868378
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3600 3.7260058e-05 -2.8818335 0 -2.8817963 -1.184903
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3650 4.5577822e-05 -2.8821473 0 -2.8821018 -1.1851718
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3700 3.8004179e-05 -2.8824225 0 -2.8823846 -1.1835832
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3750 4.4633061e-05 -2.8826141 0 -2.8825695 -1.1832413
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3800 0.00021888149 -2.8832209 0 -2.8830023 -1.1831072
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3850 6.0865074e-05 -2.8840206 0 -2.8839598 -1.1854745
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3900 8.5323757e-05 -2.8850341 0 -2.8849489 -1.1854657
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3950 6.8711987e-07 -2.8858208 0 -2.8858201 -1.1860154
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4000 0.00013494811 -2.8863852 0 -2.8862504 -1.1781078
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4050 1.8129952e-05 -2.886732 0 -2.8867139 -1.177396
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4100 3.8263774e-05 -2.8879089 0 -2.8878707 -1.1752856
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4150 3.658559e-05 -2.8890262 0 -2.8889897 -1.1734493
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4200 0.00012015214 -2.8893467 0 -2.8892267 -1.1760827
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4250 0.00018767456 -2.889917 0 -2.8897296 -1.1786237
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4300 0.00012637647 -2.8915235 0 -2.8913973 -1.1816011
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4350 8.2492648e-06 -2.8922133 0 -2.8922051 -1.1808514
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4400 5.1940315e-05 -2.892508 0 -2.8924562 -1.180161
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4450 2.4116793e-05 -2.8928525 0 -2.8928284 -1.175724
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4500 1.7213569e-06 -2.8929309 0 -2.8929292 -1.1774283
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4550 5.9338191e-06 -2.8929979 0 -2.892992 -1.1770692
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4600 3.5756493e-06 -2.8930523 0 -2.8930487 -1.1768106
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4650 6.4365391e-08 -2.8931003 0 -2.8931002 -1.1764066
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4700 1.9109163e-05 -2.8931378 0 -2.8931187 -1.1761873
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4750 1.6360653e-06 -2.8931854 0 -2.8931837 -1.1758258
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4800 2.588147e-06 -2.8932194 0 -2.8932168 -1.1755478
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4850 2.2695812e-06 -2.893236 0 -2.8932337 -1.1755321
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4900 8.6290019e-07 -2.893252 0 -2.8932511 -1.1755463
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4950 5.9986079e-06 -2.8932768 0 -2.8932708 -1.1757398
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5000 2.7886685e-06 -2.8932946 0 -2.8932919 -1.1759759
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5050 3.4895687e-07 -2.8933085 0 -2.8933082 -1.176161
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5100 3.0956189e-07 -2.893326 0 -2.8933257 -1.176581
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5150 3.6248707e-07 -2.893338 0 -2.8933377 -1.1769306
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5200 7.8502109e-07 -2.893349 0 -2.8933482 -1.1771957
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5250 2.0163751e-06 -2.893358 0 -2.893356 -1.1774764
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5300 1.5694813e-06 -2.8933681 0 -2.8933665 -1.1778313
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5350 1.6087226e-07 -2.8933778 0 -2.8933776 -1.1781241
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5400 1.3237298e-06 -2.8933861 0 -2.8933848 -1.1784213
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5450 4.6902744e-07 -2.8933924 0 -2.8933919 -1.1786315
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5500 3.4438648e-08 -2.8933991 0 -2.893399 -1.1788989
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5550 2.7042583e-06 -2.8934069 0 -2.8934042 -1.1794234
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5600 1.6439602e-06 -2.8934192 0 -2.8934176 -1.1800027
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5650 3.0743987e-08 -2.8934232 0 -2.8934232 -1.1801474
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5700 3.9527406e-07 -2.8934289 0 -2.8934285 -1.1803286
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5750 1.225525e-08 -2.8934371 0 -2.8934371 -1.1807575
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5800 4.9916581e-06 -2.8934455 0 -2.8934405 -1.181139
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5850 1.9695167e-07 -2.8934483 0 -2.8934481 -1.1813037
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5900 9.7192688e-09 -2.8934527 0 -2.8934527 -1.1814006
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5950 1.6382372e-07 -2.8934559 0 -2.8934557 -1.181466
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6000 1.6672305e-07 -2.8934582 0 -2.893458 -1.1815167
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6050 2.1385354e-06 -2.8934621 0 -2.89346 -1.1817115
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6100 2.1134327e-07 -2.8934647 0 -2.8934644 -1.1817726
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6150 1.0776963e-07 -2.8934666 0 -2.8934665 -1.1818243
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6200 1.1340092e-07 -2.8934698 0 -2.8934697 -1.1817959
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6250 4.8193492e-08 -2.8934719 0 -2.8934718 -1.1818113
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6300 2.7200421e-07 -2.8934757 0 -2.8934755 -1.1818626
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6350 5.2129576e-07 -2.8934777 0 -2.8934772 -1.1818984
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6400 4.274711e-07 -2.8934796 0 -2.8934792 -1.181939
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6450 3.9574056e-07 -2.8934809 0 -2.8934805 -1.1819686
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6500 1.4771033e-08 -2.8934829 0 -2.8934829 -1.1820179
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6550 1.9994259e-09 -2.8934848 0 -2.8934848 -1.182073
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6600 2.1220811e-09 -2.8934858 0 -2.8934858 -1.1821061
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6650 9.8083547e-08 -2.8934867 0 -2.8934866 -1.1821395
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6700 4.8492273e-07 -2.8934877 0 -2.8934872 -1.182221
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6750 8.9996832e-08 -2.8934884 0 -2.8934883 -1.1823243
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6800 6.4333635e-08 -2.8934896 0 -2.8934895 -1.1824575
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6850 7.1095413e-08 -2.8934904 0 -2.8934903 -1.1825552
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6900 5.2266462e-08 -2.8934909 0 -2.8934909 -1.1825847
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6950 3.2973112e-08 -2.8934918 0 -2.8934918 -1.1826705
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7000 3.8926793e-08 -2.8934924 0 -2.8934924 -1.1827266
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7050 6.0657306e-08 -2.893493 0 -2.8934929 -1.1827998
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7100 2.1552835e-08 -2.8934937 0 -2.8934937 -1.1828681
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7150 2.3988432e-08 -2.893494 0 -2.893494 -1.1829117
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7200 5.0100549e-07 -2.8934949 0 -2.8934944 -1.1831237
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7250 5.1293833e-07 -2.8934961 0 -2.8934956 -1.1832769
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7300 4.9193885e-08 -2.8934978 0 -2.8934978 -1.1834501
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7350 1.7704457e-07 -2.8935041 0 -2.8935039 -1.1838658
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7400 1.0705432e-05 -2.8935219 0 -2.8935112 -1.1843004
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7450 7.1746118e-05 -2.8936326 0 -2.893561 -1.1849502
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7500 3.1813929e-06 -2.8938743 0 -2.8938711 -1.1832931
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7550 6.3043396e-07 -2.8939295 0 -2.8939289 -1.1820798
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7600 5.2150405e-07 -2.8939502 0 -2.8939497 -1.1820883
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7650 4.7517449e-07 -2.8939658 0 -2.8939653 -1.1819437
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7700 4.4885882e-07 -2.8939757 0 -2.8939752 -1.1817119
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7750 4.6725067e-07 -2.8939842 0 -2.8939837 -1.1813933
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7800 4.582757e-07 -2.8939901 0 -2.8939896 -1.1809685
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7850 5.6014095e-07 -2.8939959 0 -2.8939954 -1.1803629
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7900 4.9239111e-07 -2.8940002 0 -2.8939997 -1.1799761
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7950 5.8652837e-07 -2.8940042 0 -2.8940036 -1.179493
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8000 5.2119991e-07 -2.894007 0 -2.8940065 -1.1792154
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8050 5.6171299e-07 -2.8940096 0 -2.8940091 -1.1789381
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8100 5.1588922e-07 -2.8940115 0 -2.894011 -1.1788465
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8150 5.8224721e-07 -2.8940133 0 -2.8940127 -1.1786473
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8200 4.734318e-07 -2.8940145 0 -2.894014 -1.1784863
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8250 6.5262092e-07 -2.8940158 0 -2.8940151 -1.1783061
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8300 6.1708016e-07 -2.8940165 0 -2.8940159 -1.1781777
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8350 6.8388448e-08 -2.8940173 0 -2.8940172 -1.1779926
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8400 8.4463536e-08 -2.8940181 0 -2.894018 -1.177889
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8450 3.9363627e-07 -2.8940188 0 -2.8940184 -1.1777552
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8500 3.0541987e-10 -2.8940193 0 -2.8940193 -1.1776655
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8550 2.9629605e-09 -2.8940199 0 -2.8940199 -1.1774346
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8600 2.6219397e-09 -2.8940203 0 -2.8940203 -1.1772429
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8650 7.2863159e-09 -2.8940208 0 -2.8940208 -1.1771118
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8700 5.3112415e-09 -2.8940212 0 -2.8940211 -1.1770375
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8750 1.0799289e-08 -2.8940216 0 -2.8940216 -1.1769494
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8800 1.0335141e-08 -2.894022 0 -2.894022 -1.1768857
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8850 7.8517969e-07 -2.8940229 0 -2.8940221 -1.176868
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8900 1.200945e-06 -2.8940245 0 -2.8940233 -1.1767465
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8950 2.0266151e-08 -2.8940265 0 -2.8940264 -1.1766326
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9000 8.393891e-08 -2.8940288 0 -2.8940288 -1.1764556
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9050 4.3322427e-08 -2.894035 0 -2.894035 -1.1757866
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9100 5.558366e-08 -2.8940416 0 -2.8940416 -1.1748494
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9150 5.6153929e-08 -2.8940464 0 -2.8940464 -1.1741107
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9200 3.3093925e-08 -2.8940495 0 -2.8940494 -1.1734613
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9250 2.5678554e-08 -2.8940507 0 -2.8940507 -1.1732185
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9300 1.960171e-08 -2.8940512 0 -2.8940512 -1.1731441
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9350 6.8264475e-10 -2.8940516 0 -2.8940516 -1.1730971
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9400 3.9755331e-09 -2.8940518 0 -2.8940518 -1.1730732
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9450 6.6819447e-09 -2.894052 0 -2.894052 -1.1730593
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9500 2.8570816e-08 -2.8940521 0 -2.8940521 -1.1730524
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9550 8.7433449e-10 -2.8940522 0 -2.8940522 -1.1730474
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9600 1.2024295e-09 -2.8940523 0 -2.8940523 -1.1731417
|
|
9650 4.3992465e-09 -2.8940524 0 -2.8940524 -1.1731584
|
|
9700 6.9801912e-09 -2.8940524 0 -2.8940524 -1.1731609
|
|
9750 2.0127261e-09 -2.8940525 0 -2.8940525 -1.1731647
|
|
9800 1.9820186e-09 -2.8940525 0 -2.8940525 -1.1731771
|
|
9850 2.0267793e-09 -2.8940525 0 -2.8940525 -1.1731899
|
|
9900 2.5623826e-09 -2.8940526 0 -2.8940526 -1.1732135
|
|
9950 2.7321573e-09 -2.8940526 0 -2.8940526 -1.1732373
|
|
10000 3.7027158e-09 -2.8940526 0 -2.8940526 -1.1732798
|
|
10050 6.7838458e-09 -2.8940527 0 -2.8940527 -1.1733257
|
|
10100 1.6635632e-08 -2.8940528 0 -2.8940527 -1.1734128
|
|
10150 4.5898574e-08 -2.8940529 0 -2.8940529 -1.173554
|
|
10200 1.8171023e-07 -2.8940534 0 -2.8940532 -1.173811
|
|
10250 1.4919312e-06 -2.8940568 0 -2.8940553 -1.1744943
|
|
10300 1.1909136e-05 -2.8940907 0 -2.8940789 -1.1762331
|
|
10350 1.807619e-05 -2.8949091 0 -2.894891 -1.1819669
|
|
10400 2.8045001e-05 -2.8954967 0 -2.8954687 -1.1834846
|
|
10450 1.1453554e-05 -2.8956053 0 -2.8955939 -1.1848261
|
|
10500 3.3687864e-06 -2.8956525 0 -2.8956491 -1.1850246
|
|
10550 1.9367666e-06 -2.8956863 0 -2.8956844 -1.1846614
|
|
10600 1.2782114e-07 -2.8956995 0 -2.8956994 -1.1843742
|
|
10650 6.6195319e-07 -2.8957052 0 -2.8957045 -1.1841825
|
|
10700 4.7437869e-07 -2.8957078 0 -2.8957074 -1.1840626
|
|
10750 1.7270059e-07 -2.8957124 0 -2.8957122 -1.1840153
|
|
10800 1.1015125e-07 -2.8957137 0 -2.8957136 -1.1839328
|
|
10850 7.0349976e-08 -2.8957147 0 -2.8957146 -1.1838699
|
|
10900 6.837958e-08 -2.8957152 0 -2.8957151 -1.1838349
|
|
10950 6.4194728e-08 -2.8957156 0 -2.8957156 -1.1838001
|
|
11000 4.9879507e-08 -2.8957159 0 -2.8957158 -1.1837799
|
|
Loop time of 1.74349 on 1 procs for 10000 steps with 800 atoms
|
|
|
|
98.3% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-0.790781812776 -2.89571584656 -2.89571585284
|
|
Force two-norm initial, final = 1905.47 0.0695855
|
|
Force max component initial, final = 343.392 0.0295536
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 10000 10000
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 86.92
|
|
Neigh | 0.014633 | 0.014633 | 0.014633 | 0.0 | 0.84
|
|
Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 1.01
|
|
Output | 0.00418 | 0.00418 | 0.00418 | 0.0 | 0.24
|
|
Modify | 0.030156 | 0.030156 | 0.030156 | 0.0 | 1.73
|
|
Other | | 0.1615 | | | 9.26
|
|
|
|
Nlocal: 800 ave 800 max 800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 318 ave 318 max 318 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 7003 ave 7003 max 7003 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 7003
|
|
Ave neighs/atom = 8.75375
|
|
Neighbor list builds = 74
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:01
|