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 Ninvt equal 10000 # Initialize the NVT ensemble (very small timesteps) variable Npnvt equal 500000 # Production the NVT ensemble variable Nf equal 500 # rate of outputting to the log file variable lbox index 25.0 # [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 25.0 0 ${lbox} 0 ${lbox} units box region box block 0 25.0 0 25.0 0 ${lbox} units box region box block 0 25.0 0 25.0 0 25.0 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 (25 25 25) 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 375 atoms using box units in orthogonal box = (0 0 0) to (25 25 25) 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 2 375 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 125 rigid bodies with 375 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_style custom step temp pe c_1 c_2 c_3 c_4 ke press vol density thermo ${Nf} thermo 500 thermo_modify temp 4 WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:520) #-------------------- # Run (Initialization) #-------------------- # 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 = 0.033210502 estimated relative force accuracy = 0.00010001244 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 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 = 4 4 4 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) = 21.93 | 21.93 | 21.93 Mbytes Step Temp PotEng c_1 c_2 c_3 c_4 KinEng Press Volume Density 0 325.54353 -106.84859 201.19283 123.31292 77.879913 325.54353 201.19283 -5262.4276 15625 0.5846359 Loop time of 1.375e-06 on 1 procs for 0 steps with 375 atoms 218.2% 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 | | 1.375e-06 | | |100.00 Nlocal: 375 ave 375 max 375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4675 ave 4675 max 4675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78544 ave 78544 max 78544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78544 Ave neighs/atom = 209.45067 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) timestep 0.01 run ${Ninvt} run 10000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.16463644 estimated absolute RMS force accuracy = 0.033210502 estimated relative force accuracy = 0.00010001244 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 21.93 | 21.93 | 21.93 Mbytes Step Temp PotEng c_1 c_2 c_3 c_4 KinEng Press Volume Density 0 338 -106.84859 208.89119 128.03132 80.859878 338 208.89119 -107.25364 15625 0.5846359 500 338.65445 -107.04634 209.29566 127.53974 81.755915 338.65445 209.29566 93.476339 15625 0.5846359 1000 340.42037 -107.49703 210.38703 126.02659 84.360444 340.42037 210.38703 114.58482 15625 0.5846359 1500 343.15677 -108.25067 212.07819 122.91588 89.162305 343.15677 212.07819 152.24184 15625 0.5846359 2000 346.52722 -109.15806 214.1612 116.75065 97.410546 346.52722 214.1612 176.09561 15625 0.5846359 2500 348.41212 -110.11817 215.32611 111.1738 104.1523 348.41212 215.32611 15.927133 15625 0.5846359 3000 341.97966 -111.41155 211.35071 111.40639 99.944319 341.97966 211.35071 -175.09006 15625 0.5846359 3500 335.05256 -112.79217 207.06961 118.80929 88.260323 335.05256 207.06961 -308.3887 15625 0.5846359 4000 342.75633 -114.39599 211.8307 130.29791 81.532791 342.75633 211.8307 -276.83922 15625 0.5846359 4500 351.02401 -115.89618 216.94031 137.35286 79.587447 351.02401 216.94031 -174.93753 15625 0.5846359 5000 352.07426 -117.60166 217.58938 137.33955 80.249833 352.07426 217.58938 -135.8551 15625 0.5846359 5500 347.73651 -119.31886 214.90856 132.17276 82.735808 347.73651 214.90856 -161.25678 15625 0.5846359 6000 344.03921 -120.99155 212.62355 126.20086 86.422694 344.03921 212.62355 -237.15002 15625 0.5846359 6500 346.33406 -122.40681 214.04182 123.63789 90.403936 346.33406 214.04182 -298.78508 15625 0.5846359 7000 350.17634 -123.88333 216.41643 123.54476 92.871671 350.17634 216.41643 -329.56473 15625 0.5846359 7500 347.21205 -125.11349 214.58444 124.42577 90.158668 347.21205 214.58444 -342.63773 15625 0.5846359 8000 337.43723 -126.09674 208.54339 125.79779 82.745599 337.43723 208.54339 -343.72245 15625 0.5846359 8500 330.54404 -126.8298 204.28325 127.31439 76.968855 330.54404 204.28325 -335.49192 15625 0.5846359 9000 330.234 -127.47209 204.09164 128.63696 75.454678 330.234 204.09164 -629.65119 15625 0.5846359 9500 335.40433 -128.00163 207.28701 129.45757 77.829442 335.40433 207.28701 -450.45964 15625 0.5846359 10000 344.37071 -128.76799 212.82843 129.04373 83.784702 344.37071 212.82843 8.7778604 15625 0.5846359 Loop time of 12.5888 on 1 procs for 10000 steps with 375 atoms Performance: 0.686 ns/day, 34.969 hours/ns, 794.356 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.962 | 5.962 | 5.962 | 0.0 | 47.36 Bond | 0.046242 | 0.046242 | 0.046242 | 0.0 | 0.37 Kspace | 1.9542 | 1.9542 | 1.9542 | 0.0 | 15.52 Neigh | 0.0012798 | 0.0012798 | 0.0012798 | 0.0 | 0.01 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.86 Output | 3.5444 | 3.5444 | 3.5444 | 0.0 | 28.16 Modify | 0.95724 | 0.95724 | 0.95724 | 0.0 | 7.60 Other | | 0.01546 | | | 0.12 Nlocal: 375 ave 375 max 375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77821 ave 77821 max 77821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77821 Ave neighs/atom = 207.52267 Ave special neighs/atom = 2 Neighbor list builds = 1 Dangerous builds = 0 timestep 0.1 run ${Ninvt} run 10000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.16463644 estimated absolute RMS force accuracy = 0.033210502 estimated relative force accuracy = 0.00010001244 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 21.93 | 21.93 | 21.93 Mbytes Step Temp PotEng c_1 c_2 c_3 c_4 KinEng Press Volume Density 10000 344.37071 -128.76799 212.82843 129.04373 83.784702 344.37071 212.82843 -95.117018 15625 0.5846359 10500 354.34054 -139.59252 218.99 126.17178 92.818221 354.34054 218.99 1939.9029 15625 0.5846359 11000 312.29112 -144.98748 193.00256 108.82742 84.175136 312.29112 193.00256 358.36925 15625 0.5846359 11500 337.75734 -143.86529 208.74123 126.94527 81.795959 337.75734 208.74123 -118.29718 15625 0.5846359 12000 349.16724 -154.01952 215.79278 134.24544 81.547344 349.16724 215.79278 -707.0639 15625 0.5846359 12500 359.70943 -155.6023 222.30808 134.30609 88.001994 359.70943 222.30808 518.1676 15625 0.5846359 13000 352.73708 -160.79996 217.99903 127.31887 90.680151 352.73708 217.99903 356.6064 15625 0.5846359 13500 344.52919 -165.19219 212.92637 127.50403 85.422345 344.52919 212.92637 767.75921 15625 0.5846359 14000 330.34975 -174.50117 204.16318 124.60682 79.556356 330.34975 204.16318 42.425323 15625 0.5846359 14500 305.50187 -170.8637 188.80666 113.68359 75.123072 305.50187 188.80666 -100.07968 15625 0.5846359 15000 332.40957 -177.3244 205.43619 125.6578 79.778393 332.40957 205.43619 28.163525 15625 0.5846359 15500 342.6559 -179.14719 211.76864 127.30203 84.466606 342.6559 211.76864 -244.74764 15625 0.5846359 16000 385.85348 -173.95644 238.46566 140.94579 97.519871 385.85348 238.46566 -122.1403 15625 0.5846359 16500 400.46892 -180.35531 247.49831 147.46764 100.03067 400.46892 247.49831 -344.623 15625 0.5846359 17000 341.31369 -177.73869 210.93913 138.16764 72.77149 341.31369 210.93913 311.26305 15625 0.5846359 17500 317.33865 -184.05516 196.12204 118.61582 77.506221 317.33865 196.12204 82.819454 15625 0.5846359 18000 305.56093 -183.81174 188.84316 111.53402 77.309143 305.56093 188.84316 -177.47404 15625 0.5846359 18500 323.03895 -181.90456 199.64495 117.68921 81.955733 323.03895 199.64495 -24.910758 15625 0.5846359 19000 344.5819 -180.01284 212.95895 119.02671 93.932242 344.5819 212.95895 127.78291 15625 0.5846359 19500 356.1289 -177.50535 220.09524 125.46847 94.626771 356.1289 220.09524 91.74422 15625 0.5846359 20000 367.8075 -182.91432 227.31286 135.78736 91.525506 367.8075 227.31286 25.031093 15625 0.5846359 Loop time of 12.8787 on 1 procs for 10000 steps with 375 atoms Performance: 6.709 ns/day, 3.577 hours/ns, 776.473 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3295 | 6.3295 | 6.3295 | 0.0 | 49.15 Bond | 0.044906 | 0.044906 | 0.044906 | 0.0 | 0.35 Kspace | 1.9383 | 1.9383 | 1.9383 | 0.0 | 15.05 Neigh | 0.015994 | 0.015994 | 0.015994 | 0.0 | 0.12 Comm | 0.098721 | 0.098721 | 0.098721 | 0.0 | 0.77 Output | 3.5294 | 3.5294 | 3.5294 | 0.0 | 27.41 Modify | 0.90718 | 0.90718 | 0.90718 | 0.0 | 7.04 Other | | 0.0147 | | | 0.11 Nlocal: 375 ave 375 max 375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76760 ave 76760 max 76760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76760 Ave neighs/atom = 204.69333 Ave special neighs/atom = 2 Neighbor list builds = 13 Dangerous builds = 0 timestep 0.15 run ${Ninvt} run 10000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.16463644 estimated absolute RMS force accuracy = 0.033210502 estimated relative force accuracy = 0.00010001244 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 21.93 | 21.93 | 21.93 Mbytes Step Temp PotEng c_1 c_2 c_3 c_4 KinEng Press Volume Density 20000 367.8075 -182.91432 227.31286 135.78736 91.525506 367.8075 227.31286 407.21667 15625 0.5846359 20500 326.57998 -176.84343 201.83338 109.53781 92.295573 326.57998 201.83338 66.438432 15625 0.5846359 21000 332.36964 -179.9389 205.41151 124.91965 80.491855 332.36964 205.41151 22.12832 15625 0.5846359 21500 346.27608 -175.77291 214.00599 132.29466 81.711328 346.27608 214.00599 454.87495 15625 0.5846359 22000 332.71784 -178.21054 205.62671 120.98646 84.640245 332.71784 205.62671 394.51666 15625 0.5846359 22500 334.97525 -182.15176 207.02183 122.22372 84.798111 334.97525 207.02183 105.91394 15625 0.5846359 23000 379.04627 -183.26894 234.25866 134.15258 100.10609 379.04627 234.25866 174.05859 15625 0.5846359 23500 327.18013 -178.28745 202.20428 126.38699 75.81729 327.18013 202.20428 668.22719 15625 0.5846359 24000 325.23342 -181.60692 201.00117 114.05213 86.949041 325.23342 201.00117 -161.62622 15625 0.5846359 24500 356.51484 -179.94161 220.33376 141.7067 78.627066 356.51484 220.33376 416.60427 15625 0.5846359 25000 325.94984 -178.6459 201.44394 121.88992 79.554019 325.94984 201.44394 1458.7609 15625 0.5846359 25500 326.14621 -184.31016 201.5653 109.04182 92.523476 326.14621 201.5653 347.72641 15625 0.5846359 26000 339.48833 -181.02442 209.81101 125.16295 84.648058 339.48833 209.81101 102.57305 15625 0.5846359 26500 336.6878 -184.1864 208.08023 129.99178 78.088451 336.6878 208.08023 258.06802 15625 0.5846359 27000 284.88869 -186.89654 176.06727 99.421492 76.645782 284.88869 176.06727 -121.23327 15625 0.5846359 27500 363.80221 -179.11865 224.83751 137.99904 86.838472 363.80221 224.83751 140.94532 15625 0.5846359 28000 311.34789 -190.59056 192.41962 122.27346 70.146162 311.34789 192.41962 -72.213478 15625 0.5846359 28500 327.85748 -183.44891 202.6229 123.00382 79.619082 327.85748 202.6229 115.09403 15625 0.5846359 29000 348.9196 -191.31105 215.63974 135.48697 80.152767 348.9196 215.63974 -180.61905 15625 0.5846359 29500 334.46345 -196.71009 206.70553 133.7128 72.992728 334.46345 206.70553 721.32533 15625 0.5846359 30000 307.90367 -194.82611 190.29102 109.60622 80.684801 307.90367 190.29102 374.19744 15625 0.5846359 Loop time of 12.8212 on 1 procs for 10000 steps with 375 atoms Performance: 10.108 ns/day, 2.374 hours/ns, 779.955 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.324 | 6.324 | 6.324 | 0.0 | 49.32 Bond | 0.044855 | 0.044855 | 0.044855 | 0.0 | 0.35 Kspace | 1.9406 | 1.9406 | 1.9406 | 0.0 | 15.14 Neigh | 0.0232 | 0.0232 | 0.0232 | 0.0 | 0.18 Comm | 0.09382 | 0.09382 | 0.09382 | 0.0 | 0.73 Output | 3.5148 | 3.5148 | 3.5148 | 0.0 | 27.41 Modify | 0.86576 | 0.86576 | 0.86576 | 0.0 | 6.75 Other | | 0.01427 | | | 0.11 Nlocal: 375 ave 375 max 375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4087 ave 4087 max 4087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76829 ave 76829 max 76829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76829 Ave neighs/atom = 204.87733 Ave special neighs/atom = 2 Neighbor list builds = 19 Dangerous builds = 0 timestep 0.2 run ${Ninvt} run 10000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.16463644 estimated absolute RMS force accuracy = 0.033210502 estimated relative force accuracy = 0.00010001244 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 21.93 | 21.93 | 21.93 Mbytes Step Temp PotEng c_1 c_2 c_3 c_4 KinEng Press Volume Density 30000 307.90367 -194.82611 190.29102 109.60622 80.684801 307.90367 190.29102 147.67002 15625 0.5846359 30500 313.98357 -192.06962 194.04853 123.29177 70.756764 313.98357 194.04853 784.41949 15625 0.5846359 31000 389.14236 -192.04029 240.49826 152.92383 87.574432 389.14236 240.49826 223.19323 15625 0.5846359 31500 315.59993 -193.22094 195.04747 123.89016 71.157313 315.59993 195.04747 34.070613 15625 0.5846359 32000 331.04042 -180.75608 204.59002 120.80485 83.785174 331.04042 204.59002 361.25935 15625 0.5846359 32500 378.42184 -183.63775 233.87275 140.2102 93.662556 378.42184 233.87275 341.74807 15625 0.5846359 33000 327.41369 -182.55576 202.34863 116.0551 86.293531 327.41369 202.34863 141.70923 15625 0.5846359 33500 310.18987 -180.19509 191.70394 114.74136 76.962576 310.18987 191.70394 241.64059 15625 0.5846359 34000 360.10209 -193.27852 222.55075 136.84581 85.704942 360.10209 222.55075 -136.67301 15625 0.5846359 34500 384.79999 -194.40364 237.81458 139.17701 98.637569 384.79999 237.81458 141.41672 15625 0.5846359 35000 336.62279 -200.43167 208.04005 128.5099 79.530148 336.62279 208.04005 849.59552 15625 0.5846359 35500 310.67891 -196.41236 192.00618 116.03878 75.967398 310.67891 192.00618 -265.30237 15625 0.5846359 36000 358.80783 -196.01521 221.75087 130.35873 91.392145 358.80783 221.75087 -668.03633 15625 0.5846359 36500 361.91191 -188.90414 223.66926 133.61709 90.052175 361.91191 223.66926 -146.66412 15625 0.5846359 37000 348.2368 -187.57503 215.21776 135.44045 79.777303 348.2368 215.21776 288.12403 15625 0.5846359 37500 345.42261 -184.37138 213.47853 129.47557 84.002956 345.42261 213.47853 449.92231 15625 0.5846359 38000 338.43661 -193.54534 209.16103 121.63055 87.530484 338.43661 209.16103 124.67643 15625 0.5846359 38500 328.14493 -192.14658 202.80055 125.80871 76.991837 328.14493 202.80055 -93.686023 15625 0.5846359 39000 333.09252 -201.36593 205.85826 136.18474 69.67352 333.09252 205.85826 -0.28443605 15625 0.5846359 39500 333.83207 -201.34317 206.31532 114.76473 91.550598 333.83207 206.31532 -35.933465 15625 0.5846359 40000 327.71006 -196.54088 202.53179 124.05682 78.474971 327.71006 202.53179 170.52483 15625 0.5846359 Loop time of 12.8404 on 1 procs for 10000 steps with 375 atoms Performance: 13.458 ns/day, 1.783 hours/ns, 778.793 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3137 | 6.3137 | 6.3137 | 0.0 | 49.17 Bond | 0.045468 | 0.045468 | 0.045468 | 0.0 | 0.35 Kspace | 1.9383 | 1.9383 | 1.9383 | 0.0 | 15.10 Neigh | 0.031815 | 0.031815 | 0.031815 | 0.0 | 0.25 Comm | 0.093118 | 0.093118 | 0.093118 | 0.0 | 0.73 Output | 3.5302 | 3.5302 | 3.5302 | 0.0 | 27.49 Modify | 0.87348 | 0.87348 | 0.87348 | 0.0 | 6.80 Other | | 0.01431 | | | 0.11 Nlocal: 375 ave 375 max 375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77007 ave 77007 max 77007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77007 Ave neighs/atom = 205.352 Ave special neighs/atom = 2 Neighbor list builds = 26 Dangerous builds = 0 #----------------- # Run (Production) #----------------- fix meanTemp all ave/time 4 250 1000 c_4 file meanTemp.dat # calculate a mean temperature timestep 0.25 run ${Npnvt} run 500000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.16463644 estimated absolute RMS force accuracy = 0.033210502 estimated relative force accuracy = 0.00010001244 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 21.93 | 21.93 | 21.93 Mbytes Step Temp PotEng c_1 c_2 c_3 c_4 KinEng Press Volume Density 40000 327.71006 -196.54088 202.53179 124.05682 78.474971 327.71006 202.53179 206.60789 15625 0.5846359 40500 330.64036 -196.77749 204.34278 126.56252 77.780257 330.64036 204.34278 136.05129 15625 0.5846359 41000 343.16641 -196.36809 212.08414 126.25487 85.829279 343.16641 212.08414 188.34321 15625 0.5846359 41500 339.93237 -199.0288 210.08544 122.95829 87.127151 339.93237 210.08544 184.77207 15625 0.5846359 42000 328.48308 -193.15134 203.00954 110.93667 92.07287 328.48308 203.00954 398.45858 15625 0.5846359 42500 296.31765 -196.59459 183.13061 106.04214 77.088475 296.31765 183.13061 -100.2972 15625 0.5846359 43000 334.64801 -190.84819 206.81959 124.35087 82.468716 334.64801 206.81959 -107.5505 15625 0.5846359 43500 340.10721 -193.64197 210.19349 129.25194 80.941547 340.10721 210.19349 270.25193 15625 0.5846359 44000 354.00754 -202.68911 218.78419 129.1413 89.642892 354.00754 218.78419 -20.138425 15625 0.5846359 44500 360.0308 -188.57859 222.5067 131.13624 91.370459 360.0308 222.5067 216.68275 15625 0.5846359 45000 342.26671 -195.57211 211.52811 118.97904 92.549078 342.26671 211.52811 48.6481 15625 0.5846359 45500 325.06361 -185.2802 200.89623 126.26223 74.633997 325.06361 200.89623 255.89111 15625 0.5846359 46000 350.00635 -180.70651 216.31137 137.77273 78.538642 350.00635 216.31137 548.44495 15625 0.5846359 46500 358.19668 -188.84904 221.37317 128.93823 92.434938 358.19668 221.37317 341.68189 15625 0.5846359 47000 365.61058 -180.4263 225.95512 125.35353 100.60159 365.61058 225.95512 -35.833714 15625 0.5846359 47500 368.90284 -184.5587 227.98981 129.72893 98.260879 368.90284 227.98981 -85.641269 15625 0.5846359 48000 355.11152 -183.29132 219.46648 125.38646 94.08002 355.11152 219.46648 314.877 15625 0.5846359 48500 316.77485 -191.85017 195.7736 105.57504 90.198565 316.77485 195.7736 -240.84645 15625 0.5846359 49000 326.01586 -191.87351 201.48474 119.3757 82.109039 326.01586 201.48474 -679.73177 15625 0.5846359 49500 349.85942 -182.31634 216.22057 132.45522 83.765341 349.85942 216.22057 -351.01836 15625 0.5846359 50000 351.67962 -191.8935 217.34549 128.85327 88.492217 351.67962 217.34549 29.605842 15625 0.5846359 50500 356.48177 -196.19507 220.31332 133.2422 87.07112 356.48177 220.31332 -115.57543 15625 0.5846359 51000 339.14715 -196.73858 209.60016 128.98597 80.614185 339.14715 209.60016 -25.075898 15625 0.5846359 51500 346.72422 -195.10232 214.28295 127.53656 86.746387 346.72422 214.28295 268.60102 15625 0.5846359 52000 356.86639 -190.82658 220.55103 125.64743 94.903593 356.86639 220.55103 422.33525 15625 0.5846359 52500 338.21246 -190.52548 209.0225 120.23092 88.791582 338.21246 209.0225 167.62257 15625 0.5846359 53000 317.52518 -187.39251 196.23732 113.94365 82.293673 317.52518 196.23732 284.34588 15625 0.5846359 53500 315.91753 -196.90376 195.24376 120.11219 75.131571 315.91753 195.24376 -31.558989 15625 0.5846359 54000 329.46466 -193.00871 203.61617 124.54647 79.069699 329.46466 203.61617 -1163.021 15625 0.5846359 54500 376.5031 -180.76739 232.68693 148.75396 83.932969 376.5031 232.68693 -168.00743 15625 0.5846359 55000 355.99429 -191.21084 220.01205 132.55615 87.455897 355.99429 220.01205 187.83465 15625 0.5846359 55500 347.23648 -196.76281 214.59953 130.11261 84.486925 347.23648 214.59953 211.26306 15625 0.5846359 56000 322.06188 -197.65315 199.0411 118.18124 80.859853 322.06188 199.0411 -70.241474 15625 0.5846359 56500 335.12854 -192.39612 207.11657 122.5831 84.533465 335.12854 207.11657 143.4773 15625 0.5846359 57000 324.98092 -184.42166 200.84513 121.54211 79.303019 324.98092 200.84513 -453.31918 15625 0.5846359 57500 369.53066 -187.01016 228.37781 144.09785 84.279959 369.53066 228.37781 242.86172 15625 0.5846359 58000 333.62548 -181.73466 206.18765 122.49219 83.695458 333.62548 206.18765 85.909995 15625 0.5846359 58500 356.38742 -178.34166 220.25501 122.98445 97.270557 356.38742 220.25501 487.04906 15625 0.5846359 59000 347.4559 -188.89989 214.73514 120.96847 93.766673 347.4559 214.73514 91.126781 15625 0.5846359 59500 338.44919 -181.92655 209.1688 119.12236 90.046441 338.44919 209.1688 483.20377 15625 0.5846359 60000 349.59233 -192.2221 216.0555 132.40655 83.64895 349.59233 216.0555 541.36025 15625 0.5846359 60500 344.99915 -175.46041 213.21682 133.03798 80.178838 344.99915 213.21682 301.32357 15625 0.5846359 61000 301.14394 -176.98238 186.11337 114.77053 71.342837 301.14394 186.11337 28.055565 15625 0.5846359 61500 324.28741 -189.16925 200.41652 116.97017 83.446356 324.28741 200.41652 177.18973 15625 0.5846359 62000 360.51191 -188.59147 222.80403 121.26163 101.5424 360.51191 222.80403 265.94208 15625 0.5846359 62500 367.75947 -188.76798 227.28318 136.7107 90.572485 367.75947 227.28318 233.43307 15625 0.5846359 63000 342.92982 -185.14076 211.93793 125.78541 86.152518 342.92982 211.93793 -120.15907 15625 0.5846359 63500 321.99742 -188.13866 199.00126 120.58691 78.414344 321.99742 199.00126 -10.305765 15625 0.5846359 64000 294.09867 -192.20266 181.75923 113.26717 68.492065 294.09867 181.75923 21.566992 15625 0.5846359 64500 390.26981 -198.5196 241.19505 130.01551 111.17954 390.26981 241.19505 6.4925712 15625 0.5846359 65000 389.25091 -195.99337 240.56534 143.77451 96.790832 389.25091 240.56534 -603.90678 15625 0.5846359 65500 361.4969 -177.31392 223.41278 132.05416 91.358611 361.4969 223.41278 616.15106 15625 0.5846359 66000 344.7837 -184.28456 213.08366 135.49283 77.590836 344.7837 213.08366 79.351115 15625 0.5846359 66500 328.89155 -190.36669 203.26198 123.59373 79.668248 328.89155 203.26198 44.046386 15625 0.5846359 67000 328.97249 -186.68259 203.312 118.75514 84.556862 328.97249 203.312 278.30663 15625 0.5846359 67500 359.15644 -203.69313 221.96632 126.65465 95.311672 359.15644 221.96632 -185.91116 15625 0.5846359 68000 322.88681 -195.51616 199.55092 128.5278 71.023116 322.88681 199.55092 185.32286 15625 0.5846359 68500 298.68607 -193.62733 184.59435 100.64135 83.952994 298.68607 184.59435 192.68161 15625 0.5846359 69000 346.19161 -189.97143 213.95378 129.93375 84.020029 346.19161 213.95378 159.62164 15625 0.5846359 69500 346.02156 -189.58648 213.84869 127.85621 85.992474 346.02156 213.84869 -99.609687 15625 0.5846359 70000 347.96224 -190.66184 215.04807 133.10008 81.947987 347.96224 215.04807 -215.33255 15625 0.5846359 70500 342.39341 -196.86627 211.60641 132.15996 79.446452 342.39341 211.60641 262.65041 15625 0.5846359 71000 334.59159 -199.4136 206.78473 123.23807 83.546658 334.59159 206.78473 72.709273 15625 0.5846359 71500 336.62023 -200.90356 208.03847 125.46278 82.575689 336.62023 208.03847 225.29614 15625 0.5846359 72000 360.94857 -198.49291 223.0739 138.16122 84.912678 360.94857 223.0739 45.869633 15625 0.5846359 72500 372.19438 -188.61661 230.02405 144.65662 85.367427 372.19438 230.02405 229.2392 15625 0.5846359 73000 343.8715 -189.07319 212.5199 125.28383 87.236068 343.8715 212.5199 -104.43206 15625 0.5846359 73500 334.533 -182.8438 206.74852 115.88021 90.868303 334.533 206.74852 -89.415061 15625 0.5846359 74000 315.01653 -180.97771 194.68692 111.86263 82.824294 315.01653 194.68692 140.47808 15625 0.5846359 74500 327.88567 -189.43896 202.64032 125.12248 77.517849 327.88567 202.64032 -114.86293 15625 0.5846359 75000 367.01472 -191.75993 226.82291 137.72266 89.100248 367.01472 226.82291 -324.11019 15625 0.5846359 75500 373.60902 -192.4707 230.89832 134.78038 96.11795 373.60902 230.89832 108.98517 15625 0.5846359 76000 380.41666 -200.46653 235.1056 134.45981 100.64578 380.41666 235.1056 -16.71786 15625 0.5846359 76500 349.26644 -196.35426 215.85409 132.8274 83.026696 349.26644 215.85409 106.69202 15625 0.5846359 77000 340.04301 -198.14633 210.15382 133.06207 77.091751 340.04301 210.15382 850.82761 15625 0.5846359 77500 304.84992 -201.01572 188.40374 112.64288 75.760861 304.84992 188.40374 224.94016 15625 0.5846359 78000 374.87935 -201.38912 231.68341 133.92056 97.762856 374.87935 231.68341 -458.04651 15625 0.5846359 78500 357.221 -204.60378 220.77018 130.43786 90.332318 357.221 220.77018 -10.833402 15625 0.5846359 79000 344.01206 -192.96444 212.60678 142.42768 70.179097 344.01206 212.60678 362.63629 15625 0.5846359 79500 339.72105 -198.67825 209.95484 135.60548 74.349362 339.72105 209.95484 106.80176 15625 0.5846359 80000 346.33542 -197.78939 214.04266 130.7676 83.275065 346.33542 214.04266 446.53491 15625 0.5846359 80500 315.50356 -193.0815 194.98792 114.70594 80.281975 315.50356 194.98792 456.17816 15625 0.5846359 81000 322.9924 -193.01456 199.61618 118.00027 81.615903 322.9924 199.61618 318.21122 15625 0.5846359 81500 325.91338 -195.77626 201.42141 115.82391 85.597494 325.91338 201.42141 406.31589 15625 0.5846359 82000 353.1155 -192.80104 218.2329 133.65921 84.573687 353.1155 218.2329 203.19151 15625 0.5846359 82500 357.7954 -190.36501 221.12518 139.13564 81.989537 357.7954 221.12518 144.72375 15625 0.5846359 83000 306.34902 -197.1632 189.33022 113.9443 75.385922 306.34902 189.33022 6.122255 15625 0.5846359 83500 321.10111 -200.45073 198.44732 116.06449 82.382835 321.10111 198.44732 -120.80979 15625 0.5846359 84000 330.51709 -188.83108 204.2666 118.7125 85.554099 330.51709 204.2666 237.28485 15625 0.5846359 84500 354.02819 -192.41298 218.79695 130.41985 88.377108 354.02819 218.79695 -627.89556 15625 0.5846359 85000 338.17394 -197.12903 208.99869 130.88779 78.110898 338.17394 208.99869 -681.90435 15625 0.5846359 85500 364.5846 -199.56078 225.32104 137.79078 87.530268 364.5846 225.32104 127.67319 15625 0.5846359 86000 338.98163 -194.12599 209.49786 127.86687 81.630989 338.98163 209.49786 124.22877 15625 0.5846359 86500 332.0111 -190.72363 205.18992 125.56801 79.62191 332.0111 205.18992 484.02255 15625 0.5846359 87000 315.29538 -191.22727 194.85925 121.66017 73.19908 315.29538 194.85925 776.68602 15625 0.5846359 87500 338.85132 -192.74828 209.41733 124.74205 84.675275 338.85132 209.41733 180.53442 15625 0.5846359 88000 377.34791 -201.97136 233.20904 142.03482 91.17422 377.34791 233.20904 157.24283 15625 0.5846359 88500 358.68202 -186.129 221.67312 130.65678 91.016336 358.68202 221.67312 -380.94958 15625 0.5846359 89000 338.4903 -189.45702 209.19421 120.08676 89.107449 338.4903 209.19421 -49.849188 15625 0.5846359 89500 355.85412 -197.07594 219.92542 125.02144 94.903981 355.85412 219.92542 -134.90233 15625 0.5846359 90000 321.2944 -191.54417 198.56678 114.25586 84.310918 321.2944 198.56678 245.79666 15625 0.5846359 90500 344.08594 -204.64647 212.65244 128.66884 83.983595 344.08594 212.65244 142.43211 15625 0.5846359 91000 338.77338 -191.72836 209.36916 130.15319 79.215971 338.77338 209.36916 410.77602 15625 0.5846359 91500 346.60631 -190.38814 214.21008 128.70145 85.508627 346.60631 214.21008 250.8799 15625 0.5846359 92000 357.86213 -195.95815 221.16642 135.84949 85.31693 357.86213 221.16642 143.4129 15625 0.5846359 92500 333.39988 -196.09019 206.04822 121.67664 84.371581 333.39988 206.04822 26.932756 15625 0.5846359 93000 348.04356 -196.24192 215.09833 119.56719 95.531139 348.04356 215.09833 210.51958 15625 0.5846359 93500 360.72465 -194.88127 222.93551 127.45866 95.476853 360.72465 222.93551 340.90549 15625 0.5846359 94000 320.85405 -192.07984 198.29463 118.5868 79.70783 320.85405 198.29463 423.50084 15625 0.5846359 94500 317.85284 -200.76985 196.43982 120.06415 76.375667 317.85284 196.43982 -22.004181 15625 0.5846359 95000 330.56208 -201.79823 204.2944 124.84041 79.453986 330.56208 204.2944 -84.637713 15625 0.5846359 95500 352.07672 -198.57591 217.59091 133.0624 84.528508 352.07672 217.59091 -59.856919 15625 0.5846359 96000 368.3255 -199.38025 227.633 137.28284 90.350154 368.3255 227.633 460.74115 15625 0.5846359 96500 351.12263 -197.38186 217.00126 127.37317 89.628085 351.12263 217.00126 -132.53977 15625 0.5846359 97000 317.30008 -192.8387 196.0982 118.88162 77.216584 317.30008 196.0982 273.90768 15625 0.5846359 97500 324.84632 -204.41971 200.76194 121.77289 78.989056 324.84632 200.76194 217.54206 15625 0.5846359 98000 312.38652 -202.78929 193.06152 106.94922 86.112303 312.38652 193.06152 12.635139 15625 0.5846359 98500 336.3443 -199.08877 207.86794 121.81753 86.050402 336.3443 207.86794 766.57986 15625 0.5846359 99000 362.40251 -208.2415 223.97247 137.50328 86.469185 362.40251 223.97247 -135.00041 15625 0.5846359 99500 344.77993 -191.38275 213.08133 130.74529 82.336047 344.77993 213.08133 211.91602 15625 0.5846359 100000 308.79769 -196.00563 190.84355 110.28129 80.56225 308.79769 190.84355 95.42278 15625 0.5846359 100500 318.5594 -192.15068 196.87649 126.46014 70.416352 318.5594 196.87649 117.47606 15625 0.5846359 101000 325.5044 -190.88181 201.16864 137.22341 63.945233 325.5044 201.16864 314.97651 15625 0.5846359 101500 355.72917 -190.57628 219.8482 135.22463 84.623571 355.72917 219.8482 201.12372 15625 0.5846359 102000 323.02005 -190.76079 199.63327 117.44775 82.185515 323.02005 199.63327 -126.31997 15625 0.5846359 102500 344.24099 -182.84251 212.74826 130.26843 82.479829 344.24099 212.74826 75.295973 15625 0.5846359 103000 375.50867 -187.17056 232.07235 136.0329 96.039447 375.50867 232.07235 285.47985 15625 0.5846359 103500 366.43801 -202.149 226.46649 134.85202 91.614469 366.43801 226.46649 23.216831 15625 0.5846359 104000 308.43399 -193.15442 190.61877 112.67695 77.941819 308.43399 190.61877 44.984475 15625 0.5846359 104500 316.17944 -189.30362 195.40562 116.66834 78.737279 316.17944 195.40562 251.94127 15625 0.5846359 105000 323.69464 -197.40779 200.05018 122.35984 77.690341 323.69464 200.05018 -369.27184 15625 0.5846359 105500 349.63096 -186.48262 216.07937 129.14381 86.935562 349.63096 216.07937 -39.613037 15625 0.5846359 106000 371.24206 -189.37137 229.4355 138.996 90.439492 371.24206 229.4355 -56.418363 15625 0.5846359 106500 404.66135 -194.15345 250.08933 149.67822 100.4111 404.66135 250.08933 618.71103 15625 0.5846359 107000 372.80356 -184.9216 230.40054 129.27268 101.12785 372.80356 230.40054 196.23288 15625 0.5846359 107500 331.38594 -177.90892 204.80356 121.45453 83.349028 331.38594 204.80356 488.84941 15625 0.5846359 108000 300.80289 -184.23556 185.90259 111.57545 74.327137 300.80289 185.90259 142.39529 15625 0.5846359 108500 318.88123 -186.12419 197.07539 110.24357 86.831816 318.88123 197.07539 132.19534 15625 0.5846359 109000 339.06651 -187.94396 209.55032 108.84921 100.70111 339.06651 209.55032 -85.357427 15625 0.5846359 109500 353.38561 -193.51267 218.39983 129.47967 88.920162 353.38561 218.39983 -245.54713 15625 0.5846359 110000 329.9399 -193.07987 203.90988 129.20138 74.708503 329.9399 203.90988 136.40215 15625 0.5846359 110500 321.56217 -184.5207 198.73226 118.81136 79.920908 321.56217 198.73226 316.25319 15625 0.5846359 111000 304.50385 -185.71563 188.18986 115.1787 73.011166 304.50385 188.18986 0.052731143 15625 0.5846359 111500 303.19576 -182.33308 187.38143 108.19349 79.187941 303.19576 187.38143 -128.45074 15625 0.5846359 112000 311.88676 -183.64303 192.75266 111.46342 81.289242 311.88676 192.75266 25.807681 15625 0.5846359 112500 324.28953 -185.69921 200.41783 115.80033 84.617498 324.28953 200.41783 221.41049 15625 0.5846359 113000 332.66759 -184.32749 205.59565 121.02625 84.569403 332.66759 205.59565 24.984375 15625 0.5846359 113500 343.75902 -186.51841 212.45039 126.03041 86.419981 343.75902 212.45039 180.67518 15625 0.5846359 114000 385.58607 -181.8233 238.3004 138.2682 100.03219 385.58607 238.3004 657.60482 15625 0.5846359 114500 353.08211 -193.75481 218.21226 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203.43802 121.90574 81.532281 329.1764 203.43802 390.55984 15625 0.5846359 534500 352.86988 -207.68144 218.0811 129.40692 88.674176 352.86988 218.0811 620.1261 15625 0.5846359 535000 348.51068 -200.30567 215.38702 126.47663 88.910389 348.51068 215.38702 360.43376 15625 0.5846359 535500 358.39454 -191.32905 221.49545 126.11806 95.377391 358.39454 221.49545 113.42455 15625 0.5846359 536000 367.27495 -197.50255 226.98374 136.49099 90.492754 367.27495 226.98374 -178.40666 15625 0.5846359 536500 338.65151 -203.41475 209.29384 123.67768 85.616159 338.65151 209.29384 -120.02005 15625 0.5846359 537000 320.58379 -201.39477 198.12761 118.94644 79.181168 320.58379 198.12761 -32.983024 15625 0.5846359 537500 291.97059 -193.12726 180.44404 113.95168 66.492357 291.97059 180.44404 449.06637 15625 0.5846359 538000 280.84876 -184.70891 173.57051 99.689342 73.881171 280.84876 173.57051 267.07995 15625 0.5846359 538500 345.37518 -186.62015 213.44921 125.26741 88.181803 345.37518 213.44921 354.01225 15625 0.5846359 539000 391.34329 -189.89656 241.85848 141.06374 100.79474 391.34329 241.85848 355.37186 15625 0.5846359 539500 360.85057 -186.51003 223.01333 130.99982 92.013513 360.85057 223.01333 440.58791 15625 0.5846359 540000 358.22974 -194.47334 221.39361 132.53842 88.855186 358.22974 221.39361 117.46418 15625 0.5846359 Loop time of 658.216 on 1 procs for 500000 steps with 375 atoms Performance: 16.408 ns/day, 1.463 hours/ns, 759.629 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.88 | 321.88 | 321.88 | 0.0 | 48.90 Bond | 2.2942 | 2.2942 | 2.2942 | 0.0 | 0.35 Kspace | 99.185 | 99.185 | 99.185 | 0.0 | 15.07 Neigh | 2.0927 | 2.0927 | 2.0927 | 0.0 | 0.32 Comm | 4.8141 | 4.8141 | 4.8141 | 0.0 | 0.73 Output | 182.02 | 182.02 | 182.02 | 0.0 | 27.65 Modify | 45.198 | 45.198 | 45.198 | 0.0 | 6.87 Other | | 0.7374 | | | 0.11 Nlocal: 375 ave 375 max 375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76946 ave 76946 max 76946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76946 Ave neighs/atom = 205.18933 Ave special neighs/atom = 2 Neighbor list builds = 1686 Dangerous builds = 0 Total wall time: 0:11:49