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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -80.8167 0) to (49.4874 80.8167 9.99797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72304 5.77233 6.66531 Created 2357 atoms create_atoms CPU = 0.000965834 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72304 5.77233 6.66531 Created 2357 atoms create_atoms CPU = 0.000864029 secs 2357 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 27 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 4667 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 17.22 | 17.22 | 17.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16665.353 0 -16665.353 -1517.8316 20 0 -16683.046 0 -16683.046 -3763.9397 Loop time of 1.405 on 1 procs for 20 steps with 4667 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16665.3534553 -16683.0304668 -16683.0458854 Force two-norm initial, final = 15.1345 0.27002 Force max component initial, final = 2.80674 0.0387827 Final line search alpha, max atom move = 1 0.0387827 Iterations, force evaluations = 20 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3968 | 1.3968 | 1.3968 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049417 | 0.0049417 | 0.0049417 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003255 | | | 0.23 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22462 ave 22462 max 22462 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: 1.9841e+06 ave 1.9841e+06 max 1.9841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1984096 Ave neighs/atom = 425.133 Neighbor list builds = 0 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.22 | 17.22 | 17.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -16683.046 0 -16683.046 -3763.9397 79972.029 23 0 -16683.348 0 -16683.348 -550.92628 79699.595 Loop time of 0.306419 on 1 procs for 3 steps with 4667 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16683.0458854 -16683.3482154 -16683.3482317 Force two-norm initial, final = 250.19 0.395106 Force max component initial, final = 181.997 0.231117 Final line search alpha, max atom move = 0.00139965 0.000323484 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30317 | 0.30317 | 0.30317 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002388 | | | 0.78 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22528 ave 22528 max 22528 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: 1.98903e+06 ave 1.98903e+06 max 1.98903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1989034 Ave neighs/atom = 426.191 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 16.74 | 16.74 | 16.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16683.348 0 -16683.348 -550.92628 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22720 ave 22720 max 22720 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: 1.98977e+06 ave 1.98977e+06 max 1.98977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1989768 Ave neighs/atom = 426.348 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) = 16.74 | 16.74 | 16.74 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 -16683.348 -16683.348 49.406869 161.63345 9.9801607 -550.92628 -550.92628 2.7901022 -1660.2067 4.6377963 2.5047583 2234.5625 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22720 ave 22720 max 22720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 994884 ave 994884 max 994884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.98977e+06 ave 1.98977e+06 max 1.98977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1989768 Ave neighs/atom = 426.348 Neighbor list builds = 0 Dangerous builds = 0 4667 -16683.3482317459 eV 2.50475825880533 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02