LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -39.3404 0) to (39.3367 39.3404 3.70049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.22169 5.22169 3.70049 Created 453 atoms create_atoms CPU = 0.000274181 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.22169 5.22169 3.70049 Created 453 atoms create_atoms CPU = 0.000160933 secs 453 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 15 29 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 901 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 15 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1291.8991 0 -1291.8991 19295.913 116 0 -1350.8176 0 -1350.8176 -3569.3102 Loop time of 0.0835271 on 1 procs for 116 steps with 901 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1291.89910857 -1350.8163567 -1350.8175523 Force two-norm initial, final = 40.0046 0.113005 Force max component initial, final = 10.5051 0.0357565 Final line search alpha, max atom move = 1 0.0357565 Iterations, force evaluations = 116 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075269 | 0.075269 | 0.075269 | 0.0 | 90.11 Neigh | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 1.41 Comm | 0.0041106 | 0.0041106 | 0.0041106 | 0.0 | 4.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002967 | | | 3.55 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4303 ave 4303 max 4303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48674 ave 48674 max 48674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48674 Ave neighs/atom = 54.0222 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116 0 -1350.8176 0 -1350.8176 -3569.3102 11453.166 121 0 -1350.8925 0 -1350.8925 -1677.7027 11433.341 Loop time of 0.00368404 on 1 procs for 5 steps with 901 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1350.8175523 -1350.89220783 -1350.89245629 Force two-norm initial, final = 41.4692 0.126006 Force max component initial, final = 41.4624 0.0356293 Final line search alpha, max atom move = 0.000318013 1.13306e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030339 | 0.0030339 | 0.0030339 | 0.0 | 82.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004983 | | | 13.53 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4295 ave 4295 max 4295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 53.9556 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 15 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.68 | 4.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1350.8925 0 -1350.8925 -1677.7027 Loop time of 9.53674e-07 on 1 procs for 0 steps with 901 atoms 0.0% CPU use with 1 MPI tasks x 1 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 | | 9.537e-07 | | |100.00 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4311 ave 4311 max 4311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48632 ave 48632 max 48632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48632 Ave neighs/atom = 53.9756 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.68 | 4.68 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1350.8925 -1350.8925 39.196304 78.680811 3.7073127 -1677.7027 -1677.7027 0.23979781 -5032.9173 -0.43077618 2.3384563 100.57163 Loop time of 9.53674e-07 on 1 procs for 0 steps with 901 atoms 0.0% CPU use with 1 MPI tasks x 1 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 | | 9.537e-07 | | |100.00 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4311 ave 4311 max 4311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24316 ave 24316 max 24316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48632 ave 48632 max 48632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48632 Ave neighs/atom = 53.9756 Neighbor list builds = 0 Dangerous builds = 0 901 -1350.89245629092 eV 2.33845625791303 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00