LAMMPS (09 Jan 2020) # 3d Lennard-Jones melt variable x index 1 variable y index 1 variable z index 1 variable xx equal 20*$x variable xx equal 20*1 variable yy equal 20*$y variable yy equal 20*1 variable zz equal 20*$z variable zz equal 20*1 units lj atom_style atomic lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 ${xx} 0 ${yy} 0 ${zz} region box block 0 20 0 ${yy} 0 ${zz} region box block 0 20 0 20 0 ${zz} region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.00100017 secs mass 1 1.0 pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin thermo 100 rerun lj.dump first 200 last 800 every 200 dump x y z vx vy vz WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 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 = 24 24 24 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/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 6.716 | 6.718 | 6.721 Mbytes Step Temp E_pair E_mol TotEng Press 200 0.75953173 -5.7618854 0 -4.6226234 0.20912952 400 0.74155677 -5.7343336 0 -4.6220332 0.37780193 600 0.72087256 -5.7029306 0 -4.6216556 0.55729873 800 0.70876957 -5.6840545 0 -4.6209334 0.66823926 Loop time of 0.375898 on 4 procs for 4 steps with 32000 atoms Performance: 4596.990 tau/day, 10.641 timesteps/s 98.0% CPU use with 4 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 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 | | 0.3759 | | |100.00 Nlocal: 8000 ave 8073 max 7933 min Histogram: 1 0 1 0 0 0 1 0 0 1 Nghost: 8693.25 ave 8731 max 8658 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 299786 ave 302947 max 293888 min Histogram: 1 0 0 0 0 0 0 1 1 1 Total # of neighbors = 1199142 Ave neighs/atom = 37.4732 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00