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 = 0.001724 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 read_dump lj.dump 200 x y z vx vy vz orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) 32000 atoms before read 32000 atoms in snapshot 0 atoms purged 32000 atoms replaced 0 atoms trimmed 0 atoms added 32000 atoms after read run 0 post no 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) = 6.841 | 6.843 | 6.846 Mbytes Step Temp E_pair E_mol TotEng Press 200 0.75953173 -5.7618854 0 -4.6226234 0.20912952 Loop time of 2.26498e-06 on 4 procs for 0 steps with 32000 atoms read_dump lj.dump 800 x y z vx vy vz orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) 32000 atoms before read 32000 atoms in snapshot 0 atoms purged 32000 atoms replaced 0 atoms trimmed 0 atoms added 32000 atoms after read run 0 post no WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes Step Temp E_pair E_mol TotEng Press 800 0.70876957 -5.6840545 0 -4.6209334 0.66823926 Loop time of 5.36442e-07 on 4 procs for 0 steps with 32000 atoms read_dump lj.dump 600 x y z vx vy vz orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) 32000 atoms before read 32000 atoms in snapshot 0 atoms purged 32000 atoms replaced 0 atoms trimmed 0 atoms added 32000 atoms after read run 0 post no WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes Step Temp E_pair E_mol TotEng Press 600 0.72087256 -5.7029306 0 -4.6216556 0.55729873 Loop time of 7.7486e-07 on 4 procs for 0 steps with 32000 atoms read_dump lj.dump 400 x y z vx vy vz orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) 32000 atoms before read 32000 atoms in snapshot 0 atoms purged 32000 atoms replaced 0 atoms trimmed 0 atoms added 32000 atoms after read run 0 post no WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes Step Temp E_pair E_mol TotEng Press 400 0.74155677 -5.7343336 0 -4.6220332 0.37780193 Loop time of 5.36442e-07 on 4 procs for 0 steps with 32000 atoms Total wall time: 0:00:00