LAMMPS (22 Sep 2017) using 1 OpenMP thread(s) per MPI task units lj dimension 3 boundary p p p atom_style atomic # truncated and shifted LJ potential pair_style lj/cut 2.5 pair_modify shift yes lattice fcc 0.9731 Lattice spacing in x,y,z = 1.6019 1.6019 1.6019 region my_box block 0 8.0 0 8.0 0 20.0 create_box 1 my_box Created orthogonal box = (0 0 0) to (12.8152 12.8152 32.0379) 1 by 1 by 4 MPI processor grid region particles block 0 8.0 0 8.0 0 20.0 create_atoms 1 region particles Created 5120 atoms pair_coeff 1 1 1.0 1.0 2.5 pair_modify tail no pair_modify shift yes mass 1 1.0 velocity all create 1.6 1 mom yes rot yes # simulation parameters neighbor 0.6 bin timestep 0.004 run_style verlet fix ensemble all npt temp 0.8 0.8 4.0 aniso 2.185 2.185 8.0 pchain 32 # computing long-range order (no bias is added since k=0) fix bias all rhok 16 0 0 0.0 0.0 # output thermo 50 thermo_style custom step temp press density f_bias[3] # dump dumpXYZ all xyz 2000 traj.xyz # NOTE: this is cut short to 5000 steps for demonstration purposes # run 100000 run 5000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.1 ghost atom cutoff = 3.1 binsize = 1.55, bins = 9 9 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.23 | 3.23 | 3.23 Mbytes Step Temp Press Density f_bias[3] 0 1.6 -2.7568106 0.9731 71.554175 50 0.78457786 3.1029192 0.97362639 54.327705 100 0.85528971 2.4670259 0.97213457 55.189308 150 0.85241818 2.3210306 0.9698027 56.138125 200 0.82301385 2.3448692 0.96708227 55.735326 250 0.83076383 2.0890816 0.96425763 55.320625 300 0.81602823 2.0118796 0.96173925 54.095736 350 0.81084006 1.9122192 0.95979392 54.526429 400 0.80776593 1.8502174 0.95869117 54.434901 450 0.80694697 1.8435873 0.95851085 53.20809 500 0.81384248 1.8111331 0.95917305 53.419395 550 0.81027072 1.9222272 0.96056019 54.36723 600 0.81199582 2.0291945 0.96248486 54.888582 650 0.82507964 2.0706462 0.96467227 55.807137 700 0.832562 2.1471442 0.9668913 56.721267 750 0.83358138 2.2674672 0.968984 56.723838 800 0.83477542 2.3658275 0.97072603 56.234689 850 0.84722921 2.3506233 0.97189674 56.262424 900 0.83526965 2.4532068 0.97248856 56.219103 950 0.83174583 2.4763958 0.97249527 56.409813 1000 0.83022557 2.4334341 0.97194093 55.890858 1050 0.83208978 2.3478416 0.97092452 54.934691 1100 0.82789545 2.272404 0.9696152 54.90894 1150 0.82678617 2.1798046 0.96819776 54.927782 1200 0.8088841 2.1960256 0.96687735 54.914327 1250 0.81512784 2.0736261 0.96579008 53.927291 1300 0.81271067 2.0297138 0.96504188 54.289698 1350 0.8201767 1.9493976 0.96464115 55.342131 1400 0.80880489 2.0016987 0.96468463 55.757758 1450 0.8114196 2.0282699 0.96514115 55.865676 1500 0.81085664 2.0838361 0.96591869 56.553425 1550 0.81257075 2.1283157 0.96694549 56.921544 1600 0.82617645 2.1017986 0.96817075 56.858808 1650 0.82616141 2.1885582 0.96941073 56.717917 1700 0.81634174 2.2996967 0.97047447 56.453745 1750 0.82447573 2.2924266 0.97128663 56.916813 1800 0.83610432 2.236456 0.97178453 56.400752 1850 0.824792 2.3103491 0.97197318 55.891368 1900 0.82298989 2.3059287 0.97181084 55.680562 1950 0.82098545 2.2801009 0.97138609 55.754404 2000 0.81812031 2.2480166 0.97078591 55.801371 2050 0.82822262 2.1208887 0.97004108 55.687001 2100 0.79768162 2.2711186 0.9693017 55.459852 2150 0.81817874 2.0680317 0.96860202 56.514744 2200 0.80707412 2.1112032 0.96810521 55.504308 2250 0.81650921 2.0077757 0.96781164 55.635717 2300 0.80634656 2.066186 0.96777181 56.051088 2350 0.80893174 2.0619084 0.96799042 56.548711 2400 0.82453783 1.9585503 0.96846727 56.695111 2450 0.81517275 2.0752617 0.96921631 56.614046 2500 0.80969622 2.1624476 0.9701054 56.574846 2550 0.80861922 2.2089505 0.97100787 57.072334 2600 0.81468888 2.2293754 0.97192875 56.879416 2650 0.82061239 2.2245462 0.97269723 55.442015 2700 0.81687473 2.2792015 0.97319852 54.420301 2750 0.81416567 2.2982988 0.97340467 54.469427 2800 0.81978563 2.2418723 0.97332803 55.965451 2850 0.82069759 2.1988948 0.97302752 56.686807 2900 0.80631184 2.2684466 0.97261407 56.585682 2950 0.81759744 2.1312328 0.97207888 56.812431 3000 0.80748056 2.152676 0.97151807 57.178849 3050 0.80789237 2.118162 0.97103728 57.433724 3100 0.79882523 2.1414744 0.97070338 57.34686 3150 0.79803949 2.1359043 0.97052875 57.382544 3200 0.79170386 2.1548392 0.97049349 56.465806 3250 0.78848813 2.1990144 0.97067557 55.929088 3300 0.79820555 2.1304609 0.97101444 55.624487 3350 0.79250565 2.1971235 0.97149233 55.933615 3400 0.80584844 2.1417239 0.97206083 55.85922 3450 0.80685744 2.1640501 0.97266047 55.135963 3500 0.80751888 2.1858277 0.97318703 55.407581 3550 0.79882754 2.2796452 0.97363149 55.392366 3600 0.80219171 2.2715765 0.97392571 55.867887 3650 0.79061794 2.3492866 0.97410985 56.0192 3700 0.8058483 2.2327904 0.97411924 56.491303 3750 0.79460746 2.2941868 0.97397764 55.929912 3800 0.80447478 2.2018009 0.97367627 55.663208 3850 0.80355335 2.17638 0.97333164 55.637261 3900 0.80388417 2.1531434 0.9729647 56.03794 3950 0.79557409 2.1853318 0.9726503 56.132348 4000 0.79547396 2.1457051 0.97235244 55.552675 4050 0.8058384 2.0637678 0.97213346 56.185416 4100 0.7976931 2.1028246 0.97208255 56.050347 4150 0.79555522 2.115473 0.97216375 56.868136 4200 0.79324134 2.1510383 0.97246129 56.462635 4250 0.80788167 2.0534887 0.97287821 55.650788 4300 0.79389865 2.2019815 0.97337765 55.596846 4350 0.79786309 2.1851119 0.97389825 57.000921 4400 0.79986518 2.1997541 0.97443778 57.551564 4450 0.8063901 2.1893874 0.97493151 57.236138 4500 0.80005802 2.250364 0.97533075 57.341358 4550 0.79707443 2.2995576 0.97557554 57.338713 4600 0.79869949 2.2807889 0.97563277 57.084504 4650 0.79694427 2.2673215 0.97544638 57.025663 4700 0.79023986 2.2884131 0.97511483 57.131188 4750 0.79566823 2.2215519 0.97464304 57.045676 4800 0.78936986 2.2268037 0.97410626 57.384178 4850 0.79025913 2.1836718 0.973616 57.78438 4900 0.80138424 2.0657609 0.9732124 57.888266 4950 0.77853735 2.207944 0.97296347 57.312213 5000 0.79115984 2.1035893 0.97285578 57.109472 Loop time of 9.53489 on 4 procs for 5000 steps with 5120 atoms Performance: 181229.223 tau/day, 524.390 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.312 | 6.4238 | 6.5139 | 3.1 | 67.37 Neigh | 0.72062 | 0.73538 | 0.74531 | 1.1 | 7.71 Comm | 0.52697 | 0.64152 | 0.78688 | 14.1 | 6.73 Output | 0.0028393 | 0.0029888 | 0.0033851 | 0.4 | 0.03 Modify | 1.6249 | 1.669 | 1.7253 | 2.9 | 17.50 Other | | 0.06221 | | | 0.65 Nlocal: 1280 ave 1289 max 1266 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 3346.25 ave 3379 max 3331 min Histogram: 1 2 0 0 0 0 0 0 0 1 Neighs: 80701.8 ave 81534 max 79755 min Histogram: 1 0 1 0 0 0 0 0 1 1 Total # of neighbors = 322807 Ave neighs/atom = 63.0482 Neighbor list builds = 248 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:09