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 = 0.00183487 secs mass 1 1.0 pair_style lj/cut 5.0 pair_coeff 1 1 1.0 1.0 neighbor 0.3 bin compute myRDF all rdf 100 cutoff 5.0 fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.rerun mode vector thermo 100 rerun lj.dump dump x y z Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 13 13 13 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute rdf, occasional attributes: half, newton on, cut 5.3 pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 15.19 | 15.19 | 15.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7.1616928 0 -7.1616928 -6.8899898 100 0 -6.1442754 0 -6.1442754 -1.0825318 200 0 -6.1472483 0 -6.1472483 -1.0817213 300 0 -6.1274033 0 -6.1274033 -0.95961014 400 0 -6.1202956 0 -6.1202956 -0.8988851 500 0 -6.1067136 0 -6.1067136 -0.82660368 600 0 -6.0893179 0 -6.0893179 -0.70264528 700 0 -6.0803044 0 -6.0803044 -0.64232743 800 0 -6.0710303 0 -6.0710303 -0.5824798 900 0 -6.0698963 0 -6.0698963 -0.58057929 1000 0 -6.0627642 0 -6.0627642 -0.53599799 Loop time of 3.07661 on 4 procs for 11 steps with 32000 atoms Performance: 1544.558 tau/day, 3.575 timesteps/s 99.8% 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 | | 3.077 | | |100.00 Nlocal: 8000 ave 8049 max 7942 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 20028 ave 20060 max 19988 min Histogram: 1 0 0 0 1 0 0 0 1 1 Neighs: 2.10417e+06 ave 2.12604e+06 max 2.07878e+06 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 8416685 Ave neighs/atom = 263.021 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03