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 -39.843521 0.0000000) to (17.251226 39.843521 6.0992294) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7504087 4.9800000 6.0992294 Created 396 atoms create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7504087 4.9800000 6.0992294 Created 396 atoms create_atoms CPU = 0.000 seconds 396 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 = 5 23 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 40 atoms, new total = 752 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 = 5 23 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) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3317.8913 0 -3317.8913 -7214.1478 39 0 -3329.8855 0 -3329.8855 -26988.132 Loop time of 1.60097 on 1 procs for 39 steps with 752 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3317.89132890506 -3329.88308796468 -3329.88551059217 Force two-norm initial, final = 11.696626 0.44599302 Force max component initial, final = 2.3975703 0.048176691 Final line search alpha, max atom move = 0.77284698 0.037233210 Iterations, force evaluations = 39 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5949 | 1.5949 | 1.5949 | 0.0 | 99.62 Neigh | 0.0024084 | 0.0024084 | 0.0024084 | 0.0 | 0.15 Comm | 0.0022277 | 0.0022277 | 0.0022277 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001425 | | | 0.09 Nlocal: 752.000 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482.00 ave 4482 max 4482 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: 99976.0 ave 99976 max 99976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99976 Ave neighs/atom = 132.94681 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -3329.8855 0 -3329.8855 -26988.132 8384.6057 46 0 -3330.4207 0 -3330.4207 -9762.0188 8303.22 Loop time of 0.20925 on 1 procs for 7 steps with 752 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 = -3329.88551059218 -3330.41959274369 -3330.42067823434 Force two-norm initial, final = 150.33595 0.47058565 Force max component initial, final = 117.80098 0.12254021 Final line search alpha, max atom move = 0.00022721814 2.7843358e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20819 | 0.20819 | 0.20819 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002295 | 0.0002295 | 0.0002295 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008292 | | | 0.40 Nlocal: 752.000 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482.00 ave 4482 max 4482 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: 99816.0 ave 99816 max 99816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99816 Ave neighs/atom = 132.73404 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 = 5 23 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3330.4207 0 -3330.4207 -9762.0188 Loop time of 2.1e-06 on 1 procs for 0 steps with 752 atoms 95.2% 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: 752.000 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482.00 ave 4482 max 4482 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: 100000.0 ave 100000 max 100000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100000 Ave neighs/atom = 132.97872 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) = 5.105 | 5.105 | 5.105 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 -3330.4207 -3330.4207 17.143682 79.687042 6.0779165 -9762.0188 -9762.0188 -21.63322 -29240.861 -23.562544 2.3258453 423.7402 Loop time of 2.4e-06 on 1 procs for 0 steps with 752 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 752.000 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482.00 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50000.0 ave 50000 max 50000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100000.0 ave 100000 max 100000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100000 Ave neighs/atom = 132.97872 Neighbor list builds = 0 Dangerous builds = 0 752 -3330.42067823434 eV 2.32584525518043 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01