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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -30.6336 0) to (17.6847 30.6336 4.96896) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65386 4.29905 4.96896 Created 230 atoms create_atoms CPU = 0.000256062 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65386 4.29905 4.96896 Created 230 atoms create_atoms CPU = 0.000123978 secs 230 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 12 1 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 454 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.936 | 4.936 | 4.936 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1797.2528 0 -1797.2528 36615.347 361 0 -1869.9662 0 -1869.9662 -2319.4232 Loop time of 2.84389 on 1 procs for 361 steps with 454 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1797.25284541 -1869.9643598 -1869.9661942 Force two-norm initial, final = 89.9689 0.193171 Force max component initial, final = 26.3447 0.0603663 Final line search alpha, max atom move = 1 0.0603663 Iterations, force evaluations = 361 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7759 | 2.7759 | 2.7759 | 0.0 | 97.61 Neigh | 0.025316 | 0.025316 | 0.025316 | 0.0 | 0.89 Comm | 0.030077 | 0.030077 | 0.030077 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01259 | | | 0.44 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6429 ave 6429 max 6429 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: 172894 ave 172894 max 172894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172894 Ave neighs/atom = 380.824 Neighbor list builds = 6 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 : 361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.937 | 4.937 | 4.937 Mbytes Step Temp E_pair E_mol TotEng Press Volume 361 0 -1869.9662 0 -1869.9662 -2319.4232 5383.8143 379 0 -1871.3917 0 -1871.3917 -10021.016 5406.4377 Loop time of 0.097743 on 1 procs for 18 steps with 454 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1869.9661942 -1871.39011366 -1871.39168145 Force two-norm initial, final = 166.23 5.46821 Force max component initial, final = 146.795 5.06292 Final line search alpha, max atom move = 0.00402312 0.0203688 Iterations, force evaluations = 18 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094321 | 0.094321 | 0.094321 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002589 | | | 2.65 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6466 ave 6466 max 6466 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: 172870 ave 172870 max 172870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172870 Ave neighs/atom = 380.771 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1871.3917 0 -1871.3917 -10021.016 Loop time of 9.53674e-07 on 1 procs for 0 steps with 454 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: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 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: 172502 ave 172502 max 172502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172502 Ave neighs/atom = 379.96 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) = 5.074 | 5.074 | 5.074 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 -1871.3917 -1871.3917 17.500662 61.267187 5.042301 -10021.016 -10021.016 -477.91567 -28062.61 -1522.5217 2.3630321 1853.7683 Loop time of 1.90735e-06 on 1 procs for 0 steps with 454 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 | | 1.907e-06 | | |100.00 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86251 ave 86251 max 86251 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172502 ave 172502 max 172502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172502 Ave neighs/atom = 379.96 Neighbor list builds = 0 Dangerous builds = 0 454 -1871.39168144553 eV 2.3630321297638 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03