LAMMPS (7 Aug 2019) # 3d Lennard-Jones melt # # This example requires that the example models provided with # the kim-api package are installed. see the ./lib/kim/README or # ./lib/kim/Install.py files for details on how to install these # example models. # 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 kim_init LennardJones_Ar real #=== BEGIN kim-init ========================================== units real #=== END kim-init ============================================ lattice fcc 4.4300 Lattice spacing in x,y,z = 4.43 4.43 4.43 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 (88.6 88.6 88.6) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.000989 secs kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LennardJones_Ar WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) pair_coeff * * Ar WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) #=== END kim_interactions ==================================== mass 1 39.95 velocity all create 200.0 232345 loop geom WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all nve #fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 run 100 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.45 ghost atom cutoff = 8.45 binsize = 4.225, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 145069.63 0 164146.22 128015.94 100 95.179703 154939.42 0 164017.94 131602.75 Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/s 99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76434 | 0.76847 | 0.77207 | 0.3 | 83.12 Neigh | 0.09089 | 0.094446 | 0.099911 | 1.1 | 10.22 Comm | 0.038599 | 0.044759 | 0.051381 | 2.1 | 4.84 Output | 3.5e-05 | 4e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.009396 | 0.009685 | 0.009941 | 0.2 | 1.05 Other | | 0.00709 | | | 0.77 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 9131 ave 9164 max 9113 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min Histogram: 1 0 0 0 0 0 1 0 0 2 Total # of neighbors = 4253750 Ave neighs/atom = 132.93 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:00:00