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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -46.186141 0.0000000) to (32.656044 46.186141 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0755430 5.9070793 4.9800000 Created 696 atoms create_atoms CPU = 0.001 seconds 696 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0755430 5.9070793 4.9800000 Created 696 atoms create_atoms CPU = 0.001 seconds 696 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1376 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6022.8253 0 -6022.8253 25613.254 46 0 -6106.4015 0 -6106.4015 5877.1147 Loop time of 3.45109 on 1 procs for 46 steps with 1376 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6022.82530191647 -6106.39799676572 -6106.4014615866 Force two-norm initial, final = 91.162927 0.20650421 Force max component initial, final = 15.958703 0.020913197 Final line search alpha, max atom move = 1.0000000 0.020913197 Iterations, force evaluations = 46 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4406 | 3.4406 | 3.4406 | 0.0 | 99.70 Neigh | 0.004141 | 0.004141 | 0.004141 | 0.0 | 0.12 Comm | 0.0037957 | 0.0037957 | 0.0037957 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002571 | | | 0.07 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033.00 ave 7033 max 7033 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: 184768.0 ave 184768 max 184768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184768 Ave neighs/atom = 134.27907 Neighbor list builds = 1 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -6106.4015 0 -6106.4015 5877.1147 15022.236 48 0 -6106.4387 0 -6106.4387 2292.5072 15051.173 Loop time of 0.133292 on 1 procs for 2 steps with 1376 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 = -6106.40146158658 -6106.43756853064 -6106.43873017272 Force two-norm initial, final = 54.261075 2.9418640 Force max component initial, final = 44.655035 2.8625645 Final line search alpha, max atom move = 0.00013393420 0.00038339529 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13269 | 0.13269 | 0.13269 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001604 | 0.0001604 | 0.0001604 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004456 | | | 0.33 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042.00 ave 7042 max 7042 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: 184176.0 ave 184176 max 184176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184176 Ave neighs/atom = 133.84884 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.223 | 5.223 | 5.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6106.4387 0 -6106.4387 2292.5072 Loop time of 1.9e-06 on 1 procs for 0 steps with 1376 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: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042.00 ave 7042 max 7042 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: 184176.0 ave 184176 max 184176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184176 Ave neighs/atom = 133.84884 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) = 5.223 | 5.223 | 5.223 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 -6106.4387 -6106.4387 32.67651 92.372283 4.9864676 2292.5072 2292.5072 -304.90699 7251.0626 -68.634133 2.3262248 941.59686 Loop time of 2.1e-06 on 1 procs for 0 steps with 1376 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: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042.00 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92088.0 ave 92088 max 92088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184176.0 ave 184176 max 184176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184176 Ave neighs/atom = 133.84884 Neighbor list builds = 0 Dangerous builds = 0 1376 -6106.43873017272 eV 2.32622478797934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03