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