188 lines
8.8 KiB
Groff
188 lines
8.8 KiB
Groff
LAMMPS (22 Sep 2017)
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using 1 OpenMP thread(s) per MPI task
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units lj
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dimension 3
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boundary p p p
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atom_style atomic
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# truncated and shifted LJ potential
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pair_style lj/cut 2.5
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pair_modify shift yes
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lattice fcc 0.9731
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Lattice spacing in x,y,z = 1.6019 1.6019 1.6019
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region my_box block 0 8.0 0 8.0 0 20.0
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create_box 1 my_box
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Created orthogonal box = (0 0 0) to (12.8152 12.8152 32.0379)
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1 by 1 by 4 MPI processor grid
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region particles block 0 8.0 0 8.0 0 20.0
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create_atoms 1 region particles
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Created 5120 atoms
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pair_coeff 1 1 1.0 1.0 2.5
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pair_modify tail no
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pair_modify shift yes
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mass 1 1.0
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velocity all create 1.6 1 mom yes rot yes
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# simulation parameters
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neighbor 0.6 bin
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timestep 0.004
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run_style verlet
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fix ensemble all npt temp 0.8 0.8 4.0 aniso 2.185 2.185 8.0 pchain 32
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# computing long-range order (no bias is added since k=0)
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fix bias all rhok 16 0 0 0.0 0.0
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# output
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thermo 50
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thermo_style custom step temp press density f_bias[3]
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# dump dumpXYZ all xyz 2000 traj.xyz
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# NOTE: this is cut short to 5000 steps for demonstration purposes
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# run 100000
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run 5000
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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 = 3.1
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ghost atom cutoff = 3.1
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binsize = 1.55, bins = 9 9 21
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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/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.23 | 3.23 | 3.23 Mbytes
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Step Temp Press Density f_bias[3]
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0 1.6 -2.7568106 0.9731 71.554175
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50 0.78457786 3.1029192 0.97362639 54.327705
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100 0.85528971 2.4670259 0.97213457 55.189308
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150 0.85241818 2.3210306 0.9698027 56.138125
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200 0.82301385 2.3448692 0.96708227 55.735326
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250 0.83076383 2.0890816 0.96425763 55.320625
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300 0.81602823 2.0118796 0.96173925 54.095736
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350 0.81084006 1.9122192 0.95979392 54.526429
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400 0.80776593 1.8502174 0.95869117 54.434901
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450 0.80694697 1.8435873 0.95851085 53.20809
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500 0.81384248 1.8111331 0.95917305 53.419395
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550 0.81027072 1.9222272 0.96056019 54.36723
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600 0.81199582 2.0291945 0.96248486 54.888582
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650 0.82507964 2.0706462 0.96467227 55.807137
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700 0.832562 2.1471442 0.9668913 56.721267
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750 0.83358138 2.2674672 0.968984 56.723838
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800 0.83477542 2.3658275 0.97072603 56.234689
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850 0.84722921 2.3506233 0.97189674 56.262424
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900 0.83526965 2.4532068 0.97248856 56.219103
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950 0.83174583 2.4763958 0.97249527 56.409813
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1000 0.83022557 2.4334341 0.97194093 55.890858
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1050 0.83208978 2.3478416 0.97092452 54.934691
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1100 0.82789545 2.272404 0.9696152 54.90894
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1150 0.82678617 2.1798046 0.96819776 54.927782
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1200 0.8088841 2.1960256 0.96687735 54.914327
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1250 0.81512784 2.0736261 0.96579008 53.927291
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1300 0.81271067 2.0297138 0.96504188 54.289698
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1350 0.8201767 1.9493976 0.96464115 55.342131
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1400 0.80880489 2.0016987 0.96468463 55.757758
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1450 0.8114196 2.0282699 0.96514115 55.865676
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1500 0.81085664 2.0838361 0.96591869 56.553425
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1550 0.81257075 2.1283157 0.96694549 56.921544
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1600 0.82617645 2.1017986 0.96817075 56.858808
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1650 0.82616141 2.1885582 0.96941073 56.717917
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1700 0.81634174 2.2996967 0.97047447 56.453745
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1750 0.82447573 2.2924266 0.97128663 56.916813
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1800 0.83610432 2.236456 0.97178453 56.400752
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1850 0.824792 2.3103491 0.97197318 55.891368
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1900 0.82298989 2.3059287 0.97181084 55.680562
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1950 0.82098545 2.2801009 0.97138609 55.754404
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2000 0.81812031 2.2480166 0.97078591 55.801371
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2050 0.82822262 2.1208887 0.97004108 55.687001
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2100 0.79768162 2.2711186 0.9693017 55.459852
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2150 0.81817874 2.0680317 0.96860202 56.514744
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2200 0.80707412 2.1112032 0.96810521 55.504308
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2250 0.81650921 2.0077757 0.96781164 55.635717
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2300 0.80634656 2.066186 0.96777181 56.051088
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2350 0.80893174 2.0619084 0.96799042 56.548711
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2400 0.82453783 1.9585503 0.96846727 56.695111
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2450 0.81517275 2.0752617 0.96921631 56.614046
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2500 0.80969622 2.1624476 0.9701054 56.574846
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2550 0.80861922 2.2089505 0.97100787 57.072334
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2600 0.81468888 2.2293754 0.97192875 56.879416
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2650 0.82061239 2.2245462 0.97269723 55.442015
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2700 0.81687473 2.2792015 0.97319852 54.420301
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2750 0.81416567 2.2982988 0.97340467 54.469427
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2800 0.81978563 2.2418723 0.97332803 55.965451
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2850 0.82069759 2.1988948 0.97302752 56.686807
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2900 0.80631184 2.2684466 0.97261407 56.585682
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2950 0.81759744 2.1312328 0.97207888 56.812431
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3000 0.80748056 2.152676 0.97151807 57.178849
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3050 0.80789237 2.118162 0.97103728 57.433724
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3100 0.79882523 2.1414744 0.97070338 57.34686
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3150 0.79803949 2.1359043 0.97052875 57.382544
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3200 0.79170386 2.1548392 0.97049349 56.465806
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3250 0.78848813 2.1990144 0.97067557 55.929088
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3300 0.79820555 2.1304609 0.97101444 55.624487
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3350 0.79250565 2.1971235 0.97149233 55.933615
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3400 0.80584844 2.1417239 0.97206083 55.85922
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3450 0.80685744 2.1640501 0.97266047 55.135963
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3500 0.80751888 2.1858277 0.97318703 55.407581
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3550 0.79882754 2.2796452 0.97363149 55.392366
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3600 0.80219171 2.2715765 0.97392571 55.867887
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3650 0.79061794 2.3492866 0.97410985 56.0192
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3700 0.8058483 2.2327904 0.97411924 56.491303
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3750 0.79460746 2.2941868 0.97397764 55.929912
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3800 0.80447478 2.2018009 0.97367627 55.663208
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3850 0.80355335 2.17638 0.97333164 55.637261
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3900 0.80388417 2.1531434 0.9729647 56.03794
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3950 0.79557409 2.1853318 0.9726503 56.132348
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4000 0.79547396 2.1457051 0.97235244 55.552675
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4050 0.8058384 2.0637678 0.97213346 56.185416
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4100 0.7976931 2.1028246 0.97208255 56.050347
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4150 0.79555522 2.115473 0.97216375 56.868136
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4200 0.79324134 2.1510383 0.97246129 56.462635
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4250 0.80788167 2.0534887 0.97287821 55.650788
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4300 0.79389865 2.2019815 0.97337765 55.596846
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4350 0.79786309 2.1851119 0.97389825 57.000921
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4400 0.79986518 2.1997541 0.97443778 57.551564
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4450 0.8063901 2.1893874 0.97493151 57.236138
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4500 0.80005802 2.250364 0.97533075 57.341358
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4550 0.79707443 2.2995576 0.97557554 57.338713
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4600 0.79869949 2.2807889 0.97563277 57.084504
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4650 0.79694427 2.2673215 0.97544638 57.025663
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4700 0.79023986 2.2884131 0.97511483 57.131188
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4750 0.79566823 2.2215519 0.97464304 57.045676
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4800 0.78936986 2.2268037 0.97410626 57.384178
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4850 0.79025913 2.1836718 0.973616 57.78438
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4900 0.80138424 2.0657609 0.9732124 57.888266
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4950 0.77853735 2.207944 0.97296347 57.312213
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5000 0.79115984 2.1035893 0.97285578 57.109472
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Loop time of 9.53489 on 4 procs for 5000 steps with 5120 atoms
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Performance: 181229.223 tau/day, 524.390 timesteps/s
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99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 6.312 | 6.4238 | 6.5139 | 3.1 | 67.37
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Neigh | 0.72062 | 0.73538 | 0.74531 | 1.1 | 7.71
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Comm | 0.52697 | 0.64152 | 0.78688 | 14.1 | 6.73
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Output | 0.0028393 | 0.0029888 | 0.0033851 | 0.4 | 0.03
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Modify | 1.6249 | 1.669 | 1.7253 | 2.9 | 17.50
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Other | | 0.06221 | | | 0.65
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Nlocal: 1280 ave 1289 max 1266 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Nghost: 3346.25 ave 3379 max 3331 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Neighs: 80701.8 ave 81534 max 79755 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Total # of neighbors = 322807
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Ave neighs/atom = 63.0482
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Neighbor list builds = 248
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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: 0:00:09
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