LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -30.443836 0.0000000) to (30.440972 30.443836 2.8636458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0408371 4.0408371 2.8636458 Created 227 atoms create_atoms CPU = 0.000 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0408371 4.0408371 2.8636458 Created 227 atoms create_atoms CPU = 0.000 seconds 227 atoms in group lower Displacing atoms ... 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 19 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 449 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1863.881 0 -1863.881 33231.728 90 0 -1919.0437 0 -1919.0437 -6388.2578 Loop time of 3.12298 on 1 procs for 90 steps with 449 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1863.88100961752 -1919.04188752929 -1919.04373708941 Force two-norm initial, final = 86.352452 0.13273769 Force max component initial, final = 35.639959 0.034195989 Final line search alpha, max atom move = 1.0000000 0.034195989 Iterations, force evaluations = 90 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1125 | 3.1125 | 3.1125 | 0.0 | 99.66 Neigh | 0.0040769 | 0.0040769 | 0.0040769 | 0.0 | 0.13 Comm | 0.0042821 | 0.0042821 | 0.0042821 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002162 | | | 0.07 Nlocal: 449.000 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846.00 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48046.0 ave 48046 max 48046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48046 Ave neighs/atom = 107.00668 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -1919.0437 0 -1919.0437 -6388.2578 5307.7101 97 0 -1919.1575 0 -1919.1575 943.91923 5284.6423 Loop time of 0.143099 on 1 procs for 7 steps with 449 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1919.04373708941 -1919.15751453413 -1919.15753229653 Force two-norm initial, final = 40.899604 0.29140877 Force max component initial, final = 39.826714 0.23868432 Final line search alpha, max atom move = 0.0018251988 0.00043564634 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14239 | 0.14239 | 0.14239 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000169 | 0.000169 | 0.000169 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005403 | | | 0.38 Nlocal: 449.000 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3841.00 ave 3841 max 3841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48554.0 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 108.13808 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1919.1575 0 -1919.1575 943.91923 Loop time of 2.1e-06 on 1 procs for 0 steps with 449 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 449.000 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3851.00 ave 3851 max 3851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48694.0 ave 48694 max 48694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48694 Ave neighs/atom = 108.44989 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) = 4.599 | 4.599 | 4.599 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 -1919.1575 -1919.1575 30.493261 60.887672 2.846311 943.91923 943.91923 72.487647 2770.5283 -11.258232 2.3388169 146.25147 Loop time of 2.1e-06 on 1 procs for 0 steps with 449 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 | | 2.1e-06 | | |100.00 Nlocal: 449.000 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3851.00 ave 3851 max 3851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24347.0 ave 24347 max 24347 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48694.0 ave 48694 max 48694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48694 Ave neighs/atom = 108.44989 Neighbor list builds = 0 Dangerous builds = 0 449 -1919.15753229653 eV 2.33881692320176 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03