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 1 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) = 4.523 | 4.523 | 4.523 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 0.82479203 2.3103493 0.97197318 55.891368 1900 0.82298992 2.3059289 0.97181084 55.680563 1950 0.82098556 2.2801003 0.97138609 55.754406 2000 0.8181203 2.2480175 0.97078591 55.801363 2050 0.82822293 2.1208884 0.97004107 55.687 2100 0.7976818 2.2711199 0.96930169 55.459844 2150 0.81817848 2.0680351 0.96860201 56.514731 2200 0.80707457 2.1112141 0.96810519 55.504308 2250 0.81651111 2.0077603 0.96781161 55.635702 2300 0.80634534 2.0662241 0.96777177 56.051086 2350 0.80892831 2.0619333 0.96799037 56.548711 2400 0.82454203 1.9585394 0.9684672 56.695235 2450 0.81517178 2.075283 0.96921622 56.613082 2500 0.80969595 2.1624581 0.97010528 56.57516 2550 0.80862964 2.2088622 0.97100774 57.072594 2600 0.81468816 2.2293973 0.97192868 56.879212 2650 0.82063107 2.2244887 0.97269715 55.454502 2700 0.81691618 2.2789954 0.97319841 54.421943 2750 0.8141787 2.2981247 0.97340453 54.469921 2800 0.81973871 2.2422136 0.9733278 55.959235 2850 0.82037399 2.201016 0.97302727 56.685826 2900 0.80650164 2.2672955 0.9726128 56.574395 2950 0.81752783 2.1317541 0.97207545 56.809412 3000 0.80836945 2.1461483 0.97151192 57.205206 3050 0.80785109 2.1189056 0.97103049 57.418763 3100 0.79835058 2.146416 0.97069705 57.329383 3150 0.79792089 2.1388267 0.97051679 57.279852 3200 0.79934603 2.1049562 0.97046851 56.351494 3250 0.79523232 2.1549779 0.97063956 56.00356 3300 0.8004458 2.1145975 0.97096375 55.725509 3350 0.79772742 2.166292 0.97143785 55.558075 3400 0.80621087 2.1309217 0.97198456 55.816704 3450 0.80540626 2.1727557 0.97263267 55.671283 3500 0.80867606 2.1905129 0.97321538 55.390086 3550 0.80917896 2.2144872 0.97370472 55.742085 3600 0.80930722 2.2288938 0.974093 56.23064 3650 0.80390523 2.2777327 0.97431886 56.084731 3700 0.79620093 2.3143541 0.97435103 55.942797 3750 0.80252393 2.2564638 0.9741875 56.042055 3800 0.78981264 2.3156481 0.9739121 55.971352 3850 0.80391951 2.1804938 0.97351088 55.855858 3900 0.81268129 2.0855818 0.97308521 56.288315 3950 0.7958182 2.175259 0.97273088 56.140141 4000 0.80054484 2.1163279 0.97243129 56.366818 4050 0.79760187 2.105362 0.97225308 56.684619 4100 0.79283424 2.1357603 0.972206 56.203341 4150 0.79543088 2.1036951 0.97227608 56.606315 4200 0.79410999 2.1402049 0.97253758 56.277478 4250 0.7985469 2.1285154 0.97293622 56.356076 4300 0.79700387 2.1470614 0.97337091 56.722298 4350 0.80479321 2.1403244 0.97384674 57.212574 4400 0.79505512 2.224463 0.97434415 56.561877 4450 0.78346648 2.3347865 0.97478611 56.681362 4500 0.79811284 2.259123 0.97510069 57.365929 4550 0.80015561 2.2345254 0.97523653 57.34799 4600 0.79648318 2.2651869 0.97525975 57.502318 4650 0.80524865 2.1943025 0.97507638 57.702488 4700 0.80397778 2.1758629 0.97478268 57.162107 4750 0.78914913 2.2470191 0.9744625 56.849565 4800 0.79324889 2.2028993 0.97408817 57.572344 4850 0.78993209 2.181763 0.97373372 57.683552 4900 0.79041263 2.1604768 0.97348692 56.922312 4950 0.79741332 2.1105901 0.97332545 57.488932 5000 0.7891178 2.163416 0.97328963 57.365252 Loop time of 33.6467 on 1 procs for 5000 steps with 5120 atoms Performance: 51357.258 tau/day, 148.603 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.699 | 24.699 | 24.699 | 0.0 | 73.41 Neigh | 2.8894 | 2.8894 | 2.8894 | 0.0 | 8.59 Comm | 0.34907 | 0.34907 | 0.34907 | 0.0 | 1.04 Output | 0.0056 | 0.0056 | 0.0056 | 0.0 | 0.02 Modify | 5.5718 | 5.5718 | 5.5718 | 0.0 | 16.56 Other | | 0.1319 | | | 0.39 Nlocal: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323081 ave 323081 max 323081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323081 Ave neighs/atom = 63.1018 Neighbor list builds = 248 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:33