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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -71.528171 0.0000000) to (41.294749 71.528171 6.1787847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5470559 5.6935008 6.1787847 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5470559 5.6935008 6.1787847 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 15 52 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 3186 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 15 52 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.333 | 5.333 | 5.333 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13381.765 0 -13381.765 -3046.2046 155 0 -13447.777 0 -13447.777 26958.191 Loop time of 13.1756 on 1 procs for 155 steps with 3186 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13381.7647411962 -13447.7674616695 -13447.7770096046 Force two-norm initial, final = 38.067901 0.47947819 Force max component initial, final = 10.252028 0.051400070 Final line search alpha, max atom move = 1.0000000 0.051400070 Iterations, force evaluations = 155 297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.118 | 13.118 | 13.118 | 0.0 | 99.56 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.16 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0197 | | | 0.15 Nlocal: 3186.00 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8515.00 ave 8515 max 8515 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: 184200.0 ave 184200 max 184200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184200 Ave neighs/atom = 57.815443 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 : 155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.334 | 5.334 | 5.334 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155 0 -13447.777 0 -13447.777 26958.191 36501.021 162 0 -13450.477 0 -13450.477 951.05054 36791.971 Loop time of 0.452762 on 1 procs for 7 steps with 3186 atoms 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13447.7770096046 -13450.4755431678 -13450.4773508516 Force two-norm initial, final = 918.16547 2.1261122 Force max component initial, final = 733.76630 0.28617173 Final line search alpha, max atom move = 4.3406238e-05 1.2421638e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44989 | 0.44989 | 0.44989 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004836 | 0.0004836 | 0.0004836 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002391 | | | 0.53 Nlocal: 3186.00 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512.00 ave 8512 max 8512 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: 184640.0 ave 184640 max 184640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184640 Ave neighs/atom = 57.953547 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 15 52 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.472 | 5.472 | 5.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13450.477 0 -13450.477 951.05054 Loop time of 2.1999e-06 on 1 procs for 0 steps with 3186 atoms 136.4% 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: 3186.00 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488.00 ave 8488 max 8488 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: 181368.0 ave 181368 max 181368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181368 Ave neighs/atom = 56.926554 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) = 5.472 | 5.472 | 5.472 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 -13450.477 -13450.477 41.377665 143.05634 6.2155556 951.05054 951.05054 -7.3330152 2873.0207 -12.536056 2.2980161 1563.9461 Loop time of 2.60002e-06 on 1 procs for 0 steps with 3186 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 3186.00 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488.00 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684.0 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181368.0 ave 181368 max 181368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181368 Ave neighs/atom = 56.926554 Neighbor list builds = 0 Dangerous builds = 0 3186 -13450.4773508516 eV 2.29801613334281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13