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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -42.699117 0.0000000) to (52.291105 42.699117 8.8388099) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9761262 5.4894225 5.8925399 Created 1690 atoms create_atoms CPU = 0.001 seconds 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9761262 5.4894225 5.8925399 Created 1690 atoms create_atoms CPU = 0.001 seconds 1690 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 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 75 atoms, new total = 3305 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 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.643 | 5.643 | 5.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13952.54 0 -13952.54 -8724.679 249 0 -14026.075 0 -14026.075 -23351.084 Loop time of 25.1153 on 1 procs for 249 steps with 3305 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 = -13952.5398927358 -14026.061388048 -14026.0751947658 Force two-norm initial, final = 13.257642 0.32514693 Force max component initial, final = 2.4174592 0.039820022 Final line search alpha, max atom move = 1.0000000 0.039820022 Iterations, force evaluations = 249 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.024 | 25.024 | 25.024 | 0.0 | 99.63 Neigh | 0.037726 | 0.037726 | 0.037726 | 0.0 | 0.15 Comm | 0.023948 | 0.023948 | 0.023948 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03009 | | | 0.12 Nlocal: 3305.00 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7683.00 ave 7683 max 7683 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: 248686.0 ave 248686 max 248686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248686 Ave neighs/atom = 75.245386 Neighbor list builds = 4 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 : 249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.644 | 5.644 | 5.644 Mbytes Step Temp E_pair E_mol TotEng Press Volume 249 0 -14026.075 0 -14026.075 -23351.084 39470.306 267 0 -14034.338 0 -14034.338 -2490.3528 38959.387 Loop time of 1.07719 on 1 procs for 18 steps with 3305 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 = -14026.0751947659 -14034.3268313067 -14034.3377935606 Force two-norm initial, final = 1007.0335 1.0418802 Force max component initial, final = 984.81111 0.13107276 Final line search alpha, max atom move = 4.8975593e-05 6.4193661e-06 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000869 | 0.000869 | 0.000869 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00476 | | | 0.44 Nlocal: 3305.00 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7686.00 ave 7686 max 7686 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: 248740.0 ave 248740 max 248740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248740 Ave neighs/atom = 75.261725 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 ghost atom cutoff = 6 binsize = 3, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.780 | 5.780 | 5.780 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14034.338 0 -14034.338 -2490.3528 Loop time of 1.9e-06 on 1 procs for 0 steps with 3305 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 3305.00 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7678.00 ave 7678 max 7678 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: 250024.0 ave 250024 max 250024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250024 Ave neighs/atom = 75.650227 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) = 5.780 | 5.780 | 5.780 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 -14034.338 -14034.338 51.378292 85.398233 8.879399 -2490.3528 -2490.3528 5.2961774 -7478.3059 1.9514949 2.3496039 6293.1259 Loop time of 2.19999e-06 on 1 procs for 0 steps with 3305 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 3305.00 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7678.00 ave 7678 max 7678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125012.0 ave 125012 max 125012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250024.0 ave 250024 max 250024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250024 Ave neighs/atom = 75.650227 Neighbor list builds = 0 Dangerous builds = 0 3305 -14034.3377935606 eV 2.34960386678163 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26