LAMMPS (2 Jun 2022) ######################################################################################## # Input file for simulating (rigid) CO2 molecules # Reference : # [Potoff and J.I. Siepmann, Vapor-liquid equilibria of # mixtures containing alkanes, carbon dioxide and # nitrogen AIChE J., 47,1676-1682 (2001)]. #------------------------ # Global model settings #------------------------ units real atom_style full boundary p p p pair_style lj/cut/coul/long 14 pair_modify mix arithmetic tail yes kspace_style ewald 0.0001 bond_style harmonic angle_style harmonic #------------------------ # Constants and variables #------------------------ variable Temp equal 338.0 # in K variable Pres equal 1 # in atm variable spacing index 5.0 # [Ang] - lattice spaing variable tstep equal 1.0 # time in femto seconds = 1fs variable Ninvtpre equal 1000000 # Pre-initialize the NVT ensemble (very small timesteps) variable Ninvt equal 500000 # Initialize the NVT ensemble variable Nf equal 500 # rate of outputting to the log file variable lbox index 10.0 # [ang] - box dimensions in angstroms #--------------------------------------------- # Box, start molecules on simple cubic lattice #--------------------------------------------- lattice sc ${spacing} lattice sc 5.0 Lattice spacing in x,y,z = 5 5 5 region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box region box block 0 10.0 0 ${lbox} 0 ${lbox} units box region box block 0 10.0 0 10.0 0 ${lbox} units box region box block 0 10.0 0 10.0 0 10.0 units box create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 Created orthogonal box = (0 0 0) to (10 10 10) 1 by 1 by 1 MPI processor grid molecule co2mol CO2.txt Read molecule template co2mol: 1 molecules 0 fragments 3 atoms with max type 2 2 bonds with max type 1 1 angles with max type 1 0 dihedrals with max type 0 0 impropers with max type 0 create_atoms 0 box mol co2mol 464563 units box Created 24 atoms using box units in orthogonal box = (0 0 0) to (10 10 10) create_atoms CPU = 0.001 seconds #----------------------- # rigid CO2 TraPPE model #----------------------- pair_coeff 1 1 0.053649 2.8 pair_coeff 2 2 0.156973 3.05 bond_coeff 1 0 1.16 angle_coeff 1 0 180 #------- # Masses #------- mass 1 12.0107 mass 2 15.9994 #------------ # MD settings #------------ group co2 type 1 2 24 atoms in group co2 neighbor 2.0 bin neigh_modify every 1 delay 0 check yes timestep 1.0 run_style verlet #------------------------ # NVT simulations - rigid #------------------------ fix myrigidnvt co2 rigid/nvt/small molecule temp ${Temp} ${Temp} 10 fix myrigidnvt co2 rigid/nvt/small molecule temp 338 ${Temp} 10 fix myrigidnvt co2 rigid/nvt/small molecule temp 338 338 10 create bodies CPU = 0.000 seconds 8 rigid bodies with 24 atoms 1.16 = max distance from body owner to body atom #------- # Output #------- dump trjec all custom 1 movie1.lammpstrj id type x y z vx vy vz compute 1 co2 ke compute 2 co2 ke/rigid myrigidnvt # (scalar) sum of the translational kinetic energy of rigid bodies compute 3 co2 erotate/rigid myrigidnvt # (scalar) sum of the rotational kinetic energy of rigid bodies compute 4 co2 temp thermo_modify temp 4 WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:520) thermo_style custom step temp pe c_1 c_2 c_3 c_4 ke press vol density WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:903) thermo ${Nf} thermo 500 #---- # Run #---- # initialize to imposed temperature velocity all create ${Temp} 54654 velocity all create 338 54654 WARNING: Cannot count rigid body degrees-of-freedom before bodies are fully initialized (../fix_rigid_small.cpp:1137) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.16463644 estimated absolute RMS force accuracy = 0.033206372 estimated relative force accuracy = 0.0001 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16 ghost atom cutoff = 16 binsize = 8, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.48 | 17.48 | 17.48 Mbytes Step Temp PotEng c_1 c_2 c_3 c_4 KinEng Press Volume Density 0 364.27579 -9.6809388 13.391989 8.3526807 5.0393082 364.27579 13.391989 4238.8631 1000 0.5846359 Loop time of 8.33e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.33e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1969 ave 1969 max 1969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5066 ave 5066 max 5066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5066 Ave neighs/atom = 211.08333 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 velocity all scale ${Temp} velocity all scale 338 WARNING: Changing velocities of atoms in rigid bodies. This has no effect unless rigid bodies are rebuild (../velocity.cpp:72) velocity all zero linear # set box momentum to zero WARNING: Changing velocities of atoms in rigid bodies. This has no effect unless rigid bodies are rebuild (../velocity.cpp:72) run ${Ninvtpre} run 1000000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.16463644 estimated absolute RMS force accuracy = 0.033206372 estimated relative force accuracy = 0.0001 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 17.48 | 17.48 | 17.48 Mbytes Step Temp PotEng c_1 c_2 c_3 c_4 KinEng Press Volume Density 0 338 -9.6809388 12.426003 7.7501886 4.6758149 338 12.426003 -674.46446 1000 0.5846359 500 327.96173 -8.2048063 12.056963 8.6678348 3.3891284 327.96173 12.056963 993.32542 1000 0.5846359 1000 419.70967 -9.4556318 15.429923 9.3428538 6.0870689 419.70967 15.429923 1939.413 1000 0.5846359 1500 127.44568 -10.645269 4.6853268 2.9374384 1.7478884 127.44568 4.6853268 1246.2565 1000 0.5846359 2000 338.78458 -10.856552 12.454847 5.3819449 7.0729024 338.78458 12.454847 -3067.0256 1000 0.5846359 2500 300.68118 -11.506986 11.05404 7.1176636 3.9363761 300.68118 11.05404 -3023.2069 1000 0.5846359 3000 385.95356 -11.326429 14.188936 9.2840893 4.9048464 385.95356 14.188936 1834.3672 1000 0.5846359 3500 468.14505 -10.502465 17.210568 7.9346897 9.2758786 468.14505 17.210568 -3435.9891 1000 0.5846359 4000 293.87635 -9.9179706 10.803871 8.1040836 2.6997879 293.87635 10.803871 2384.014 1000 0.5846359 4500 439.52087 -11.860923 16.158248 8.1276483 8.0306 439.52087 16.158248 -1990.5131 1000 0.5846359 5000 460.62794 -11.043842 16.934214 10.855538 6.0786761 460.62794 16.934214 5692.7386 1000 0.5846359 5500 274.76972 -14.941659 10.101448 7.3457344 2.7557138 274.76972 10.101448 -913.26239 1000 0.5846359 6000 487.70273 -9.9032082 17.929574 13.659288 4.2702851 487.70273 17.929574 705.09419 1000 0.5846359 6500 375.96704 -11.381738 13.821798 11.442373 2.3794254 375.96704 13.821798 -3760.4916 1000 0.5846359 7000 378.11909 -12.706533 13.900914 6.7620635 7.138851 378.11909 13.900914 -527.10983 1000 0.5846359 7500 239.67905 -11.202734 8.8113986 4.7078164 4.1035822 239.67905 8.8113986 482.55272 1000 0.5846359 8000 456.26497 -12.915187 16.773817 8.2151303 8.5586866 456.26497 16.773817 -604.04654 1000 0.5846359 8500 215.36185 -11.844027 7.9174175 5.6887349 2.2286826 215.36185 7.9174175 -2655.5301 1000 0.5846359 9000 530.20038 -10.733036 19.491928 12.47364 7.0182882 530.20038 19.491928 6051.8104 1000 0.5846359 9500 267.84526 -11.982568 9.8468819 6.0693576 3.7775243 267.84526 9.8468819 497.80045 1000 0.5846359 10000 231.36477 -11.047197 8.5057379 6.0803094 2.4254285 231.36477 8.5057379 985.11153 1000 0.5846359 10500 382.69472 -8.9665544 14.06913 7.4494508 6.6196792 382.69472 14.06913 -322.56066 1000 0.5846359 11000 427.55017 -12.284506 15.718165 10.491232 5.2269337 427.55017 15.718165 4285.2903 1000 0.5846359 11500 253.9341 -14.66727 9.3354617 6.7883435 2.5471183 253.9341 9.3354617 -3511.3512 1000 0.5846359 12000 419.15287 -11.891874 15.409453 9.320675 6.0887777 419.15287 15.409453 -236.18098 1000 0.5846359 12500 222.59351 -11.421833 8.1832774 4.9723819 3.2108955 222.59351 8.1832774 226.75493 1000 0.5846359 13000 397.55255 -12.236286 14.615353 8.5757512 6.0396019 397.55255 14.615353 401.71632 1000 0.5846359 13500 247.89716 -14.784014 9.1135235 4.0479558 5.0655677 247.89716 9.1135235 -361.01329 1000 0.5846359 14000 325.69912 -14.363255 11.973782 4.5448221 7.42896 325.69912 11.973782 452.70932 1000 0.5846359 14500 220.97495 -13.977406 8.1237736 6.5199248 1.6038488 220.97495 8.1237736 -362.75288 1000 0.5846359 15000 260.09825 -14.790164 9.5620764 7.3665645 2.1955119 260.09825 9.5620764 -2384.998 1000 0.5846359 15500 379.96938 -12.215066 13.968937 8.2767289 5.6922084 379.96938 13.968937 -2146.0313 1000 0.5846359 16000 409.83891 -10.952508 15.067041 6.7822599 8.2847806 409.83891 15.067041 -677.82257 1000 0.5846359 16500 534.38338 -9.1324654 19.645709 9.6300066 10.015703 534.38338 19.645709 334.72876 1000 0.5846359 17000 469.06941 -10.86907 17.244551 7.1878936 10.056657 469.06941 17.244551 -3647.2559 1000 0.5846359 17500 292.27079 -10.90255 10.744846 5.9936901 4.7511557 292.27079 10.744846 1265.1871 1000 0.5846359 18000 435.56642 -9.4763111 16.012869 10.111578 5.9012914 435.56642 16.012869 1604.6218 1000 0.5846359 18500 266.55155 -10.445633 9.7993212 6.6929896 3.1063316 266.55155 9.7993212 -560.99855 1000 0.5846359 19000 254.85749 -10.897798 9.3694085 6.4332625 2.9361461 254.85749 9.3694085 -1405.0213 1000 0.5846359 19500 472.54902 -10.214447 17.372473 12.848242 4.5242311 472.54902 17.372473 -2134.2947 1000 0.5846359 20000 356.51263 -11.610284 13.106589 6.8970887 6.2095006 356.51263 13.106589 -1194.7466 1000 0.5846359 20500 267.0789 -9.9758698 9.8187081 7.2344644 2.5842438 267.0789 9.8187081 -220.4332 1000 0.5846359 21000 360.61438 -12.056137 13.257383 7.7328319 5.5245515 360.61438 13.257383 -636.54414 1000 0.5846359 21500 325.79763 -11.465181 11.977404 7.8322497 4.1451541 325.79763 11.977404 -884.65273 1000 0.5846359 22000 453.73212 -10.06154 16.680701 9.8343659 6.8463352 453.73212 16.680701 -366.52522 1000 0.5846359 22500 453.77475 -10.973795 16.682268 11.947619 4.7346488 453.77475 16.682268 -1005.053 1000 0.5846359 23000 321.70078 -10.128368 11.82679 7.8954809 3.9313092 321.70078 11.82679 -1325.8133 1000 0.5846359 23500 501.33483 -12.125887 18.430735 11.101977 7.3287577 501.33483 18.430735 5005.2556 1000 0.5846359 24000 298.52266 -11.091592 10.974685 3.6657983 7.3088869 298.52266 10.974685 1074.2044 1000 0.5846359 24500 306.86502 -8.970773 11.281378 5.8136958 5.4676824 306.86502 11.281378 1433.8187 1000 0.5846359 25000 485.02624 -13.12169 17.831177 10.851917 6.9792592 485.02624 17.831177 -1158.6033 1000 0.5846359 25500 353.85957 -11.852178 13.009054 4.5606092 8.4484447 353.85957 13.009054 -1272.4893 1000 0.5846359 26000 388.50823 -12.640747 14.282854 9.3492784 4.9335754 388.50823 14.282854 -3039.0713 1000 0.5846359 26500 490.99554 -11.737669 18.050628 10.088815 7.9618129 490.99554 18.050628 270.98924 1000 0.5846359 27000 423.01199 -11.439724 15.551327 10.085591 5.4657357 423.01199 15.551327 -959.73812 1000 0.5846359 27500 312.0827 -11.885235 11.473197 7.621956 3.8512414 312.0827 11.473197 397.13648 1000 0.5846359 28000 348.55543 -12.149477 12.814056 7.0633498 5.7507065 348.55543 12.814056 2025.3279 1000 0.5846359 28500 304.02875 -10.510412 11.177107 6.6456821 4.5314252 304.02875 11.177107 1746.0183 1000 0.5846359 29000 366.28299 -11.784606 13.46578 7.1113548 6.3544255 366.28299 13.46578 -1845.4077 1000 0.5846359 29500 515.29771 -10.832882 18.944057 12.276911 6.6671459 515.29771 18.944057 691.78618 1000 0.5846359 30000 286.81298 -11.864017 10.544199 6.0588816 4.4853169 286.81298 10.544199 -113.406 1000 0.5846359 30500 521.28174 -14.311461 19.164049 8.2342973 10.929752 521.28174 19.164049 -547.86233 1000 0.5846359 31000 351.66473 -12.783922 12.928364 7.1935343 5.7348299 351.66473 12.928364 -2239.4427 1000 0.5846359 31500 359.49521 -11.430694 13.216239 9.7016839 3.514555 359.49521 13.216239 1161.9551 1000 0.5846359 32000 307.46022 -11.91021 11.30326 6.6582131 4.6450466 307.46022 11.30326 -129.25126 1000 0.5846359 32500 546.85859 -10.314116 20.10434 7.5208521 12.583488 546.85859 20.10434 -1856.8991 1000 0.5846359 33000 247.74122 -11.516926 9.1077907 4.2911077 4.816683 247.74122 9.1077907 -1022.2081 1000 0.5846359 33500 350.16134 -14.450653 12.873095 6.8621804 6.0109142 350.16134 12.873095 -990.56347 1000 0.5846359 34000 446.69502 -10.934467 16.421994 10.419072 6.0029218 446.69502 16.421994 1265.148 1000 0.5846359 34500 404.53036 -11.29835 14.871881 8.7779682 6.0939126 404.53036 14.871881 1463.411 1000 0.5846359 35000 219.67594 -9.9388556 8.0760178 5.5551379 2.5208798 219.67594 8.0760178 -257.42456 1000 0.5846359 35500 356.65545 -12.596992 13.11184 7.6956406 5.4161993 356.65545 13.11184 -1224.8052 1000 0.5846359 36000 389.53016 -10.740476 14.320423 8.2248 6.0956234 389.53016 14.320423 8235.3713 1000 0.5846359 36500 315.04698 -12.427788 11.582174 7.6673013 3.914873 315.04698 11.582174 130.04076 1000 0.5846359 37000 451.12959 -12.905614 16.585023 8.1884665 8.3965566 451.12959 16.585023 -64.402405 1000 0.5846359 37500 396.44752 -9.5849537 14.574729 9.9172128 4.6575159 396.44752 14.574729 719.40521 1000 0.5846359 38000 423.01177 -10.770886 15.551319 10.390116 5.161203 423.01177 15.551319 1737.5259 1000 0.5846359 38500 281.65039 -11.962489 10.354405 6.3597208 3.9946837 281.65039 10.354405 -1321.3779 1000 0.5846359 39000 450.8252 -11.245661 16.573833 10.796254 5.7775793 450.8252 16.573833 -535.08299 1000 0.5846359 39500 458.68411 -11.639164 16.862752 8.1689288 8.6938237 458.68411 16.862752 -3.4178823 1000 0.5846359 40000 350.99881 -12.591216 12.903883 7.6493689 5.2545141 350.99881 12.903883 3184.096 1000 0.5846359 40500 442.50687 -12.372241 16.268023 11.477578 4.790445 442.50687 16.268023 -880.88537 1000 0.5846359 41000 313.53205 -11.820776 11.52648 7.7278503 3.7986302 313.53205 11.52648 -1491.7661 1000 0.5846359 41500 426.2567 -10.761987 15.670613 8.9388401 6.7317731 426.2567 15.670613 1780.0554 1000 0.5846359 42000 290.09125 -12.279866 10.664719 7.3388885 3.3258302 290.09125 10.664719 -730.70669 1000 0.5846359 42500 330.18698 -8.22621 12.138771 7.7749608 4.36381 330.18698 12.138771 4417.662 1000 0.5846359 43000 237.2286 -11.961528 8.7213119 5.7445253 2.9767865 237.2286 8.7213119 -627.19017 1000 0.5846359 43500 244.43909 -10.838719 8.9863935 3.5232247 5.4631688 244.43909 8.9863935 -1199.3945 1000 0.5846359 44000 392.78742 -11.545717 14.440171 7.8529261 6.587245 392.78742 14.440171 -86.424277 1000 0.5846359 44500 295.24976 -14.574443 10.854362 7.0952174 3.7591451 295.24976 10.854362 -491.89959 1000 0.5846359 45000 253.57778 -13.909205 9.3223621 5.7859607 3.5364014 253.57778 9.3223621 1263.4655 1000 0.5846359 45500 316.98099 -9.9201166 11.653275 6.0972701 5.5560048 316.98099 11.653275 -872.53023 1000 0.5846359 46000 382.70742 -13.132937 14.069597 9.7632705 4.3063262 382.70742 14.069597 -1049.2456 1000 0.5846359 46500 434.69412 -10.711797 15.980801 6.382127 9.5986737 434.69412 15.980801 -708.99614 1000 0.5846359 47000 414.01538 -11.383546 15.220582 10.11735 5.1032318 414.01538 15.220582 985.68738 1000 0.5846359 47500 332.41773 -6.1135023 12.220781 7.1371722 5.0836084 332.41773 12.220781 1498.2487 1000 0.5846359 48000 484.0509 -13.843684 17.79532 14.512161 3.2831589 484.0509 17.79532 -1755.5432 1000 0.5846359 48500 248.79251 -11.00491 9.1464396 4.5619329 4.5845067 248.79251 9.1464396 263.57968 1000 0.5846359 49000 300.57612 -8.3615407 11.050177 8.7192653 2.3309121 300.57612 11.050177 773.67596 1000 0.5846359 49500 342.59094 -8.2283949 12.594782 6.6025843 5.9921975 342.59094 12.594782 -1772.4877 1000 0.5846359 50000 341.68396 -12.523237 12.561438 8.0960798 4.4653584 341.68396 12.561438 -804.869 1000 0.5846359 50500 310.87044 -10.409794 11.428631 4.8776191 6.5510115 310.87044 11.428631 -940.93347 1000 0.5846359 51000 355.00272 -13.354959 13.05108 9.9086436 3.1424364 355.00272 13.05108 -1.0158158 1000 0.5846359 51500 347.51794 -10.58042 12.775915 8.1406596 4.6352552 347.51794 12.775915 439.95405 1000 0.5846359 52000 436.5434 -9.1328244 16.048786 10.828621 5.2201655 436.5434 16.048786 -1065.7765 1000 0.5846359 52500 382.70621 -14.034282 14.069552 8.5759893 5.493563 382.70621 14.069552 -599.97217 1000 0.5846359 53000 511.58956 -10.418418 18.807733 10.788487 8.0192452 511.58956 18.807733 724.58086 1000 0.5846359 53500 390.91951 -11.897998 14.3715 6.3431332 8.0283673 390.91951 14.3715 -467.21561 1000 0.5846359 54000 247.05744 -11.228779 9.0826528 4.8977597 4.1848931 247.05744 9.0826528 2614.1534 1000 0.5846359 54500 299.35671 -13.317843 11.005348 7.6134743 3.3918735 299.35671 11.005348 3067.7643 1000 0.5846359 55000 254.69878 -13.409388 9.3635736 5.6176937 3.7458799 254.69878 9.3635736 -2082.8329 1000 0.5846359 55500 440.41632 -10.677762 16.191168 8.5656795 7.6254882 440.41632 16.191168 1004.6697 1000 0.5846359 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3.3634117 315.67413 11.60523 -3832.1732 1000 0.5846359 984000 239.57158 -11.866852 8.8074477 4.7465103 4.0609374 239.57158 8.8074477 -3404.5464 1000 0.5846359 984500 522.6006 -13.331083 19.212535 10.677705 8.5348302 522.6006 19.212535 5568.1243 1000 0.5846359 985000 291.62324 -12.171043 10.72104 4.0289766 6.6920632 291.62324 10.72104 2852.4711 1000 0.5846359 985500 464.4721 -11.615904 17.075538 9.6506934 7.424845 464.4721 17.075538 -2538.8463 1000 0.5846359 986000 282.90871 -13.911263 10.400665 6.5391585 3.8615061 282.90871 10.400665 -198.92693 1000 0.5846359 986500 272.31881 -11.282644 10.011345 7.0646554 2.9466892 272.31881 10.011345 4251.5673 1000 0.5846359 987000 373.57301 -13.706952 13.733785 10.092445 3.6413403 373.57301 13.733785 -236.3994 1000 0.5846359 987500 443.55786 -13.835706 16.306661 13.430838 2.8758232 443.55786 16.306661 -1831.7774 1000 0.5846359 988000 264.49538 -11.410744 9.7237293 4.5654749 5.1582544 264.49538 9.7237293 -2398.58 1000 0.5846359 988500 504.78761 -10.986383 18.55767 15.448173 3.109497 504.78761 18.55767 -15265.093 1000 0.5846359 989000 276.84088 -11.829206 10.177591 7.4048596 2.7727312 276.84088 10.177591 -68.485875 1000 0.5846359 989500 267.40593 -10.316084 9.8307308 6.4595547 3.3711761 267.40593 9.8307308 6032.7616 1000 0.5846359 990000 506.56891 -12.809929 18.623157 12.417966 6.2051909 506.56891 18.623157 249.26887 1000 0.5846359 990500 405.27097 -11.89585 14.899108 8.964736 5.9343719 405.27097 14.899108 -4809.5432 1000 0.5846359 991000 372.64574 -14.988745 13.699696 11.392252 2.3074435 372.64574 13.699696 125.30525 1000 0.5846359 991500 285.05459 -12.117942 10.479554 5.9289705 4.5505837 285.05459 10.479554 462.9582 1000 0.5846359 992000 332.04811 -13.170687 12.207192 9.9028287 2.3043635 332.04811 12.207192 3698.3346 1000 0.5846359 992500 486.99834 -13.626844 17.903678 12.168033 5.735645 486.99834 17.903678 -1217.4586 1000 0.5846359 993000 389.62429 -12.2685 14.323884 9.5597358 4.7641482 389.62429 14.323884 3459.8266 1000 0.5846359 993500 299.80299 -9.6424256 11.021754 6.1264035 4.8953509 299.80299 11.021754 -15373.101 1000 0.5846359 994000 335.12291 -12.663186 12.320232 7.2487592 5.0714729 335.12291 12.320232 2814.6128 1000 0.5846359 994500 355.9198 -12.829057 13.084795 8.5473624 4.5374325 355.9198 13.084795 -6194.8603 1000 0.5846359 995000 322.5514 -11.39046 11.858062 6.5890131 5.2690484 322.5514 11.858062 -2676.8224 1000 0.5846359 995500 252.17475 -11.903599 9.270782 5.8157278 3.4550543 252.17475 9.270782 720.6156 1000 0.5846359 996000 405.69563 -12.810804 14.91472 11.359311 3.555409 405.69563 14.91472 2320.9784 1000 0.5846359 996500 324.52407 -13.325844 11.930584 6.9221847 5.008399 324.52407 11.930584 -251.73709 1000 0.5846359 997000 481.81738 -13.113463 17.713208 14.536171 3.1770373 481.81738 17.713208 10815.862 1000 0.5846359 997500 312.09922 -11.681955 11.473805 7.4154598 4.0583448 312.09922 11.473805 -3125.1876 1000 0.5846359 998000 484.95933 -10.578661 17.828717 8.0983953 9.7303217 484.95933 17.828717 571.91973 1000 0.5846359 998500 405.67995 -13.643506 14.914144 11.057833 3.8563103 405.67995 14.914144 1237.325 1000 0.5846359 999000 351.20748 -13.08728 12.911554 7.5287925 5.3827618 351.20748 12.911554 8220.653 1000 0.5846359 999500 421.72153 -13.104809 15.503885 10.784026 4.7198587 421.72153 15.503885 1487.9666 1000 0.5846359 1000000 234.99734 -13.789577 8.6392833 5.4005217 3.2387616 234.99734 8.6392833 6112.7318 1000 0.5846359 Loop time of 88.8601 on 1 procs for 1000000 steps with 24 atoms Performance: 972.315 ns/day, 0.025 hours/ns, 11253.649 timesteps/s 96.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.82 | 29.82 | 29.82 | 0.0 | 33.56 Bond | 0.3262 | 0.3262 | 0.3262 | 0.0 | 0.37 Kspace | 3.6515 | 3.6515 | 3.6515 | 0.0 | 4.11 Neigh | 0.90987 | 0.90987 | 0.90987 | 0.0 | 1.02 Comm | 4.4023 | 4.4023 | 4.4023 | 0.0 | 4.95 Output | 25.054 | 25.054 | 25.054 | 0.0 | 28.20 Modify | 24.196 | 24.196 | 24.196 | 0.0 | 27.23 Other | | 0.5002 | | | 0.56 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1720 ave 1720 max 1720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4976 Ave neighs/atom = 207.33333 Ave special neighs/atom = 2 Neighbor list builds = 9852 Dangerous builds = 0 Total wall time: 0:01:28