LAMMPS (09 Jan 2020) # 2d Lennard-Jones melt and subsequent energy minimization units lj dimension 2 atom_style atomic lattice sq2 0.8442 Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 region box block 0 20 0 20 -0.1 0.1 create_box 1 box Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 800 atoms create_atoms CPU = 0.00032 secs mass 1 1.0 velocity all create 5.0 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 pair_modify shift yes neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all nve fix 2 all enforce2d #dump 1 all atom 100 dump.min #dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 2 pad 4 #dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5 #dump_modify 3 pad 4 thermo 100 run 1000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 22 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes Step Temp E_pair E_mol TotEng Press 0 5 -2.461717 0 2.532033 5.0190509 100 3.2788864 -0.74311698 0 2.5316708 15.912832 200 3.3041082 -0.77000277 0 2.5299752 15.602653 300 3.3840228 -0.84859211 0 2.5312006 15.188203 400 3.3916063 -0.85694601 0 2.5304208 15.383853 500 3.3136052 -0.77935263 0 2.5301106 15.833296 600 3.3888915 -0.85213743 0 2.532518 15.162759 700 3.2123675 -0.67642318 0 2.5319289 16.310565 800 3.3016275 -0.76569171 0 2.5318087 15.639335 900 3.4639203 -0.92788002 0 2.5317104 14.765912 1000 3.3256788 -0.79078181 0 2.5307399 15.599298 Loop time of 0.148541 on 1 procs for 1000 steps with 800 atoms Performance: 2908287.947 tau/day, 6732.148 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090497 | 0.090497 | 0.090497 | 0.0 | 60.92 Neigh | 0.041085 | 0.041085 | 0.041085 | 0.0 | 27.66 Comm | 0.003431 | 0.003431 | 0.003431 | 0.0 | 2.31 Output | 0.000188 | 0.000188 | 0.000188 | 0.0 | 0.13 Modify | 0.009931 | 0.009931 | 0.009931 | 0.0 | 6.69 Other | | 0.003409 | | | 2.29 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 317 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7743 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7743 Ave neighs/atom = 9.67875 Neighbor list builds = 203 Dangerous builds = 0 neigh_modify delay 0 every 1 check yes #dump_modify 1 every 25 thermo 50 min_style fire minimize 0.0 1.0e-6 10000 10000 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0 -0.79078181 0 -0.79078181 12.79527 1050 0.026844171 -2.7795211 0 -2.7527105 -0.87603277 1100 0.0034822073 -2.8529023 0 -2.8494245 -1.2124257 1150 0.00086547466 -2.868953 0 -2.8680886 -1.2359795 1200 0.00097619081 -2.8772187 0 -2.8762437 -1.286455 1250 0.0010932112 -2.8815244 0 -2.8804326 -1.3030012 1300 0.00011570361 -2.8827401 0 -2.8826246 -1.3040874 1350 0.00013328904 -2.8829838 0 -2.8828506 -1.2996017 1400 0.00018991693 -2.8844011 0 -2.8842114 -1.2697602 1450 0.0017139171 -2.8880702 0 -2.8863584 -1.2367621 1500 0.00015838581 -2.891362 0 -2.8912038 -1.1688764 1550 3.671122e-05 -2.8920253 0 -2.8919886 -1.1669644 1600 8.5025973e-05 -2.8924697 0 -2.8923848 -1.1565595 1650 0.00031059668 -2.8932768 0 -2.8929666 -1.1412709 1700 8.5903751e-05 -2.8936767 0 -2.8935909 -1.1287456 1750 5.1139269e-08 -2.8937466 0 -2.8937466 -1.1280269 1800 1.1671203e-07 -2.893751 0 -2.8937509 -1.1269919 1850 1.6442171e-07 -2.8937533 0 -2.8937532 -1.1269835 1900 2.7880101e-06 -2.8937574 0 -2.8937546 -1.128914 1950 9.7931277e-05 -2.8948559 0 -2.894758 -1.1298435 2000 8.8954569e-06 -2.8948879 0 -2.894879 -1.1291332 2050 1.3956548e-06 -2.8949028 0 -2.8949014 -1.1286287 2100 4.250297e-07 -2.8949058 0 -2.8949054 -1.1286873 2150 7.8744547e-08 -2.8949064 0 -2.8949063 -1.128789 2200 6.1147167e-10 -2.8949064 0 -2.8949064 -1.1288611 2250 3.0004658e-10 -2.8949064 0 -2.8949064 -1.1288707 2300 1.2118076e-10 -2.8949064 0 -2.8949064 -1.1288784 2350 9.1550426e-12 -2.8949064 0 -2.8949064 -1.128882 2400 2.7467472e-14 -2.8949064 0 -2.8949064 -1.1288819 2450 1.8628857e-14 -2.8949064 0 -2.8949064 -1.1288818 2500 6.6730826e-15 -2.8949064 0 -2.8949064 -1.1288818 2532 1.4818811e-15 -2.8949064 0 -2.8949064 -1.1288817 Loop time of 0.281178 on 1 procs for 1532 steps with 800 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -0.790781812776 -2.89490640353 -2.89490640353 Force two-norm initial, final = 1905.47 9.86158e-07 Force max component initial, final = 343.392 6.07974e-07 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1532 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23639 | 0.23639 | 0.23639 | 0.0 | 84.07 Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 3.96 Comm | 0.003118 | 0.003118 | 0.003118 | 0.0 | 1.11 Output | 0.000591 | 0.000591 | 0.000591 | 0.0 | 0.21 Modify | 0.004883 | 0.004883 | 0.004883 | 0.0 | 1.74 Other | | 0.02506 | | | 8.91 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 327 ave 327 max 327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7012 Ave neighs/atom = 8.765 Neighbor list builds = 55 Dangerous builds = 0 Total wall time: 0:00:00