LAMMPS (31 Aug 2018) # Harmonically mapped average example units lj dimension 3 boundary p p p atom_style atomic atom_modify map array # ---------- Create Atoms ---------------------------- lattice fcc 1.0 Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 region box block 0 4 0 4 0 4 units lattice create_box 1 box Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) 1 by 2 by 2 MPI processor grid lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 create_atoms 1 region box Created 256 atoms Time spent = 0.000636816 secs # ---------- Define Interatomic Potential --------------------- pair_style lj/smooth/linear 3 pair_coeff * * 1.0 1.0 mass 1 1.0 atom_modify sort 0 1 velocity all create 0.1 45678 dist gaussian compute u all pe compute p all pressure NULL pair compute hma all HMA settemp u p 9.579586686264458 cv timestep 0.005 fix settemp all nvt temp 1.0 1.0 0.5 thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] thermo_modify format float '%22.15e' thermo 500 run 20000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.3 ghost atom cutoff = 3.3 binsize = 1.65, bins = 4 4 4 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/smooth/linear, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute HMA, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 3.389 | 3.389 | 3.389 Mbytes Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] 0 9.999999999999999e-02 -7.321210550030622e+00 -5.827069925030622e+00 -3.541123363606526e+00 6.038463322657932e+00 8.693908581891272e+03 500 2.319904532047116e-01 -7.021814067268549e+00 -5.841520703728273e+00 -1.859554996730893e+00 5.917872146525079e+00 8.737041016754241e+03 1000 1.104889191155021e+00 -6.005326544560477e+00 -6.005300065747159e+00 3.645694884120414e+00 4.645846929564070e+00 9.233336265503700e+03 1500 9.475049376144361e-01 -6.133389836457317e+00 -5.983811791861923e+00 2.980778280706599e+00 4.839678559900945e+00 9.167450093661304e+03 2000 9.009354935012601e-01 -6.066361566415782e+00 -5.975649385751911e+00 3.331919983683387e+00 4.852803362719920e+00 9.142450653666589e+03 2500 1.002748731362028e+00 -6.037709705055500e+00 -5.998660236350431e+00 3.517524667487255e+00 4.741752759677512e+00 9.212938381713899e+03 3000 1.123087652951704e+00 -6.025819107168451e+00 -5.970493239986080e+00 3.598743028856235e+00 4.916432719867683e+00 9.126676463986189e+03 3500 1.115128009750835e+00 -6.000529470165528e+00 -5.980015761414576e+00 3.665878335379198e+00 4.783671225513338e+00 9.155782280210480e+03 4000 9.904879689205039e-01 -5.990830917252424e+00 -6.007049321999301e+00 3.700324729502504e+00 4.607196139655914e+00 9.238716127101230e+03 4500 9.696423790018132e-01 -6.095364960235830e+00 -5.949103254372231e+00 3.188999551316120e+00 5.028856900310743e+00 9.061471896280929e+03 5000 1.005681297563624e+00 -6.094938179693363e+00 -6.014945551672039e+00 3.140253069724724e+00 4.599583118642348e+00 9.263005212755274e+03 5500 1.067821663160412e+00 -6.055271652935048e+00 -6.039553220002009e+00 3.350955211546091e+00 4.441212885867230e+00 9.338870121131475e+03 6000 1.019349023817732e+00 -5.912735006243721e+00 -6.010199997355059e+00 4.160148455119939e+00 4.600489393500003e+00 9.248369562541713e+03 6500 1.033977564076081e+00 -5.962511500402099e+00 -5.953097811556573e+00 3.913955620678704e+00 4.968010478793357e+00 9.073605525336026e+03 7000 1.035036973336388e+00 -6.011513860495915e+00 -5.988661036457318e+00 3.570585392636366e+00 4.701809844729083e+00 9.182284012600518e+03 7500 9.759766417830451e-01 -6.011014245515786e+00 -5.997095489328838e+00 3.659421763886547e+00 4.739345415832561e+00 9.208142257833988e+03 8000 9.701274032979823e-01 -6.070706464001116e+00 -5.987899394187518e+00 3.293522632549048e+00 4.769013641771370e+00 9.179944973040452e+03 8500 1.002959574283594e+00 -6.000331246180245e+00 -6.022939013616290e+00 3.707537441996905e+00 4.577720142838428e+00 9.287619492673581e+03 9000 9.541471061067928e-01 -5.891837375294362e+00 -6.000893913894259e+00 4.214373867383508e+00 4.588154346298096e+00 9.219760426705488e+03 9500 1.005476043930556e+00 -6.054397260431607e+00 -5.963822185829731e+00 3.425817325831102e+00 4.945913420642570e+00 9.106317976320150e+03 10000 9.834510517532772e-01 -5.979858570968017e+00 -6.007829122692488e+00 3.832487507111145e+00 4.671876270680338e+00 9.241093007564954e+03 10500 1.053423257346257e+00 -5.984863687481322e+00 -5.990560458118040e+00 3.742155897948207e+00 4.709444159379769e+00 9.188099433599265e+03 11000 1.027766819783240e+00 -5.964303012082833e+00 -5.987340607292543e+00 3.942276092974025e+00 4.809990656223532e+00 9.178213465454402e+03 11500 1.030919611642090e+00 -5.996031790431708e+00 -6.010813071174461e+00 3.713452645350145e+00 4.628576243929453e+00 9.250277317464830e+03 12000 1.015499044847646e+00 -5.983611533298556e+00 -6.000577066405612e+00 3.747611330243804e+00 4.650192613735324e+00 9.218807640515772e+03 12500 9.260784226173562e-01 -5.995616138164384e+00 -6.024603077235440e+00 3.708688522431407e+00 4.542241032571079e+00 9.292727745364478e+03 13000 9.581084725650251e-01 -6.095817502268568e+00 -5.989303506622369e+00 3.230806633332333e+00 4.842426479320365e+00 9.184229513868806e+03 13500 9.246476920572243e-01 -5.986197290479123e+00 -5.980486024616446e+00 3.778398028002328e+00 4.811193000401358e+00 9.157208321147285e+03 14000 9.018834156590910e-01 -5.891981523518482e+00 -5.961281643266227e+00 4.310640039569481e+00 4.912708027819059e+00 9.098571305044385e+03 14500 9.458192412990540e-01 -5.924212527125402e+00 -5.974831040418032e+00 4.099524287456710e+00 4.808864950940809e+00 9.139925423823777e+03 15000 1.079258475602827e+00 -5.842389291052847e+00 -5.997594135488276e+00 4.542013464261510e+00 4.650803229641226e+00 9.209631946001080e+03 15500 1.003773905363782e+00 -5.990536501227417e+00 -5.978949148782005e+00 3.711448614654375e+00 4.777984985532921e+00 9.152543385133793e+03 16000 9.589971646383746e-01 -6.022404990638810e+00 -6.013121691584658e+00 3.591520611305744e+00 4.644826751060574e+00 9.257382394405931e+03 16500 1.027873542611377e+00 -6.062068879792612e+00 -5.995808570227100e+00 3.344041739290934e+00 4.724518690565871e+00 9.204185610519249e+03 17000 9.721883229756479e-01 -6.076377536863534e+00 -5.995495525201934e+00 3.317173564950596e+00 4.781610592362355e+00 9.203227919920830e+03 17500 9.870692120707141e-01 -5.965983792560558e+00 -6.036111701999152e+00 3.838886592024325e+00 4.436201283769008e+00 9.328234074356338e+03 18000 1.004272604822617e+00 -5.960763698221652e+00 -5.980795290630440e+00 3.950710186832507e+00 4.835685683342340e+00 9.158184493996429e+03 18500 9.381056200232580e-01 -5.953631223909241e+00 -6.011057530919335e+00 3.898044457090124e+00 4.568293715545873e+00 9.251034889270257e+03 19000 9.369931263537112e-01 -6.012014674095721e+00 -5.987682214265706e+00 3.582518713971043e+00 4.722239463750979e+00 9.179299635700279e+03 19500 9.837184187823201e-01 -5.957066902345472e+00 -6.012125787465584e+00 3.937810342708973e+00 4.621653704014352e+00 9.254320960371275e+03 20000 1.079101865720838e+00 -6.089503178102808e+00 -5.960131548856806e+00 3.215696838220799e+00 4.958568753546265e+00 9.095068306811330e+03 Loop time of 4.841 on 4 procs for 20000 steps with 256 atoms Performance: 1784755.120 tau/day, 4131.378 timesteps/s 98.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3889 | 2.6923 | 3.0228 | 14.4 | 55.62 Neigh | 0.52899 | 0.5489 | 0.57081 | 2.3 | 11.34 Comm | 1.0419 | 1.3856 | 1.697 | 20.8 | 28.62 Output | 0.022234 | 0.022308 | 0.022518 | 0.1 | 0.46 Modify | 0.13626 | 0.14418 | 0.15704 | 2.2 | 2.98 Other | | 0.04763 | | | 0.98 Nlocal: 64 ave 68 max 60 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 1344.25 ave 1352 max 1339 min Histogram: 1 0 0 2 0 0 0 0 0 1 Neighs: 4758 ave 5243 max 3935 min Histogram: 1 0 0 0 0 0 1 0 1 1 Total # of neighbors = 19032 Ave neighs/atom = 74.3438 Neighbor list builds = 1938 Dangerous builds = 1898 thermo 20 run 200000 Per MPI rank memory allocation (min/avg/max) = 3.771 | 3.771 | 3.771 Mbytes Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] 0 1.079101865720838e+00 -6.089503178102806e+00 -5.960131548856804e+00 3.215696838220800e+00 4.958568753546269e+00 9.095068306811325e+03 20 1.045882952900159e+00 -6.018338283555533e+00 -5.972366139305224e+00 3.616958874311578e+00 4.880938040763178e+00 9.132383004784513e+03 40 1.023416907678504e+00 -5.967053445329114e+00 -5.982864893458127e+00 3.888481015323551e+00 4.797689233353067e+00 9.164513217016609e+03 60 9.899033883056040e-01 -5.902992198654239e+00 -5.995283741619580e+00 4.218205169077458e+00 4.688252847300357e+00 9.202566117085955e+03 80 1.077050480328796e+00 -6.019809533578615e+00 -6.001598077962455e+00 3.565599069062933e+00 4.670172065424577e+00 9.221945457239293e+03 100 1.080384560249323e+00 -6.016438905244236e+00 -6.024415917706303e+00 3.607676959151043e+00 4.561871719155161e+00 9.292169644904860e+03 120 9.997046598216068e-01 -5.896119196502427e+00 -6.046186059637260e+00 4.218098095544917e+00 4.356390944652691e+00 9.359373348945550e+03 140 1.078735984732703e+00 -6.019266040588759e+00 -6.034332020308546e+00 3.590176101522915e+00 4.503664914519074e+00 9.322748132452190e+03 160 9.760415116951116e-01 -5.879721306575083e+00 -6.054494533913690e+00 4.331789309870658e+00 4.328214392422853e+00 9.385084700332845e+03 180 1.031538652705958e+00 -5.980163604486879e+00 -6.034579522560372e+00 3.780608517952989e+00 4.468143895538888e+00 9.323487886411000e+03 200 1.056471731975392e+00 -6.039286251806756e+00 -5.961205747060128e+00 3.529192708205122e+00 4.977543049379323e+00 9.098340498472173e+03 220 1.018770273422817e+00 -6.011576467489766e+00 -5.956325424998603e+00 3.639782521372246e+00 4.957042557427693e+00 9.083454391480973e+03 240 1.042819636360988e+00 -6.078833887266810e+00 -5.924026301164385e+00 3.316341825846475e+00 5.205270941643121e+00 8.985297958019297e+03 260 9.827038416572660e-01 -6.025801008390236e+00 -5.973596229242497e+00 3.552269333175087e+00 4.852037253704874e+00 9.136147448449266e+03 280 9.330683939380402e-01 -5.987241712695330e+00 -5.981808536495530e+00 3.776217634541064e+00 4.807415773061615e+00 9.161283472448169e+03 300 9.367212503823726e-01 -6.023294771844806e+00 -5.980308288453488e+00 3.522452586519692e+00 4.769287626289448e+00 9.156676177175032e+03 320 8.866502119132115e-01 -5.971552725763028e+00 -5.999883540078049e+00 3.832954064130393e+00 4.670274144154201e+00 9.216690919308339e+03 340 9.812173419090766e-01 -6.127345466738726e+00 -5.971758235372432e+00 3.042675332936083e+00 4.936081292487585e+00 9.130565671999488e+03 360 9.701678838757176e-01 -6.123214162223682e+00 -5.956471391747523e+00 3.024346518793122e+00 4.981809310227565e+00 9.083925283172193e+03 380 9.530521608125605e-01 -6.101948718277182e+00 -5.969346784103942e+00 3.160159309894476e+00 4.921580136000209e+00 9.123183696589322e+03 400 9.257718531546387e-01 -6.058094727447953e+00 -6.005990817706857e+00 3.375612369879977e+00 4.674801082667322e+00 9.235454101684938e+03 420 9.378475032879857e-01 -6.063808619486702e+00 -6.039127865978216e+00 3.321015355026043e+00 4.462736061006034e+00 9.337565742684808e+03 440 9.868229541930312e-01 -6.115563509613311e+00 -6.006885830025272e+00 3.048783352987000e+00 4.672827406998083e+00 9.238210334985924e+03 460 9.566601962627783e-01 -6.040790766879258e+00 -5.996276961059726e+00 3.432349289595275e+00 4.687954451100221e+00 9.205623814062721e+03 480 9.859778191204607e-01 -6.032992456497698e+00 -6.004207130185696e+00 3.562741803657827e+00 4.728031601856195e+00 9.229978972138921e+03 500 1.051590614980880e+00 -6.055418879049184e+00 -5.975387332570744e+00 3.412139370691222e+00 4.871692895412218e+00 9.141625620994606e+03 520 1.016928028177617e+00 -5.934484344864495e+00 -5.988482020119943e+00 4.036280150584107e+00 4.726217143154087e+00 9.181703401118843e+03 540 1.021626621375652e+00 -5.896726491861172e+00 -6.042286195219953e+00 4.211849774755440e+00 4.376023432778024e+00 9.347266091640566e+03 560 1.057963649785121e+00 -5.930514935075140e+00 -5.994193066656623e+00 4.133424884461160e+00 4.767775198761271e+00 9.199220503239567e+03 580 1.126457484615616e+00 -6.025302767770825e+00 -6.002248753792481e+00 3.577314302596564e+00 4.709694018457352e+00 9.223950233643571e+03 600 1.053775583014867e+00 -5.920880666414229e+00 -6.025321044401184e+00 4.089562432812162e+00 4.489849620314809e+00 9.294932166324394e+03 620 1.068125791364220e+00 -5.952048336294525e+00 -5.991548889906705e+00 3.948582501628295e+00 4.721764210096242e+00 9.191125075855618e+03 640 1.001917999683921e+00 -5.868889196279280e+00 -6.078442481513278e+00 4.387667520056008e+00 4.184380127976309e+00 9.459397710993178e+03 660 1.013785745023234e+00 -5.908440588408116e+00 -6.021185701862593e+00 4.194475718233535e+00 4.547075829528006e+00 9.282200503824031e+03 680 1.006272102195670e+00 -5.922361783809079e+00 -6.015315424402591e+00 4.108572526673648e+00 4.574818337856310e+00 9.264102856651089e+03 700 1.050062861284214e+00 -6.012992437584885e+00 -6.015529119993223e+00 3.635097335980956e+00 4.620531313041945e+00 9.264804219762771e+03 720 1.045358840625471e+00 -6.037807695505035e+00 -6.027135304464126e+00 3.474817177730830e+00 4.536099698634905e+00 9.300555520485419e+03 740 9.642925485448076e-01 -5.948158503381118e+00 -6.034972091799299e+00 4.003503145179767e+00 4.505006086123185e+00 9.324713510866124e+03 760 9.675102936861227e-01 -5.982924400760570e+00 -6.015096232174412e+00 3.870382414802911e+00 4.685646780249812e+00 9.263451837988561e+03 780 9.790720662584512e-01 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17.828 | 63.0 | 26.33 Output | 5.5139 | 5.5345 | 5.5859 | 1.3 | 9.82 Modify | 1.4354 | 1.497 | 1.6066 | 5.6 | 2.66 Other | | 0.5505 | | | 0.98 Nlocal: 64 ave 65 max 63 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1334.5 ave 1343 max 1328 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 4748.25 ave 5438 max 4111 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 18993 Ave neighs/atom = 74.1914 Neighbor list builds = 19989 Dangerous builds = 19885 Total wall time: 0:01:01