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 = 0.000379 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 0.15409 on 1 procs for 1000 steps with 800 atoms Performance: 2803556.363 tau/day, 6489.714 timesteps/s 97.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094416 | 0.094416 | 0.094416 | 0.0 | 61.27 Neigh | 0.041223 | 0.041223 | 0.041223 | 0.0 | 26.75 Comm | 0.003956 | 0.003956 | 0.003956 | 0.0 | 2.57 Output | 0.000253 | 0.000253 | 0.000253 | 0.0 | 0.16 Modify | 0.010146 | 0.010146 | 0.010146 | 0.0 | 6.58 Other | | 0.004096 | | | 2.66 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 min_modify alpha0 0.10 integrator verlet 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 0.1 0.99 10 0.02 verlet 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 0.078268931 -2.7183168 0 -2.6401457 -0.41989487 1100 0.004111801 -2.8430419 0 -2.8389353 -1.3043522 1150 0.005000915 -2.8768555 0 -2.8718608 -1.2706615 1200 0.00221302 -2.8879134 0 -2.8857032 -1.2778479 1250 0.00043036592 -2.8939906 0 -2.8935608 -1.268974 1300 0.0014677683 -2.8992098 0 -2.8977439 -1.2905094 1350 0.00093281043 -2.9019313 0 -2.9009996 -1.2653586 1400 0.0005425017 -2.9060403 0 -2.9054984 -1.2368252 1450 6.0662419e-05 -2.9065294 0 -2.9064688 -1.2376477 1500 3.8768552e-05 -2.9066587 0 -2.9066199 -1.2235528 1550 4.8205498e-06 -2.9066767 0 -2.9066719 -1.2267388 1600 3.7010898e-07 -2.9066803 0 -2.90668 -1.2280952 1650 9.3344403e-09 -2.9066807 0 -2.9066806 -1.22862 1700 3.595307e-09 -2.9066807 0 -2.9066807 -1.2285492 1750 2.7152688e-11 -2.9066807 0 -2.9066807 -1.2285418 1800 2.9643465e-12 -2.9066807 0 -2.9066807 -1.2285402 1850 8.8599324e-15 -2.9066807 0 -2.9066807 -1.2285389 1900 8.1537037e-15 -2.9066807 0 -2.9066807 -1.2285389 1919 1.8744314e-15 -2.9066807 0 -2.9066807 -1.2285389 Loop time of 0.172896 on 1 procs for 919 steps with 800 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -0.790781812776 -2.90668068533 -2.90668068533 Force two-norm initial, final = 1905.47 9.38529e-07 Force max component initial, final = 343.392 2.3828e-07 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 919 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14136 | 0.14136 | 0.14136 | 0.0 | 81.76 Neigh | 0.009759 | 0.009759 | 0.009759 | 0.0 | 5.64 Comm | 0.001941 | 0.001941 | 0.001941 | 0.0 | 1.12 Output | 0.000313 | 0.000313 | 0.000313 | 0.0 | 0.18 Modify | 0.002814 | 0.002814 | 0.002814 | 0.0 | 1.63 Other | | 0.01671 | | | 9.66 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7003 Ave neighs/atom = 8.75375 Neighbor list builds = 51 Dangerous builds = 0 Total wall time: 0:00:00