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 = 3.5937292 3.5937292 3.5937292 Created orthogonal box = (0.0000000 -72.057640 0.0000000) to (41.600423 72.057640 6.2245215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5881165 5.7356455 6.2245215 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5881165 5.7356455 6.2245215 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 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 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 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) = 6.647 | 6.647 | 6.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13496.494 0 -13496.494 4164.8612 70 0 -13576.893 0 -13576.893 -10789.935 Loop time of 12.8862 on 1 procs for 70 steps with 3186 atoms 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13496.4943895718 -13576.8803653602 -13576.8931293522 Force two-norm initial, final = 103.23990 0.45206253 Force max component initial, final = 21.625830 0.093346944 Final line search alpha, max atom move = 0.69044583 0.064451008 Iterations, force evaluations = 70 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.842 | 12.842 | 12.842 | 0.0 | 99.66 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 0.19 Comm | 0.010448 | 0.010448 | 0.010448 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008813 | | | 0.07 Nlocal: 3186.00 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12349.0 ave 12349 max 12349 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: 422900.0 ave 422900 max 422900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422900 Ave neighs/atom = 132.73697 Neighbor list builds = 2 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.647 | 6.647 | 6.647 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -13576.893 0 -13576.893 -10789.935 37317.604 75 0 -13577.478 0 -13577.478 -3084.2331 37137.458 Loop time of 1.06418 on 1 procs for 5 steps with 3186 atoms 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13576.8931293522 -13577.4744220894 -13577.4776201935 Force two-norm initial, final = 300.49317 0.53588971 Force max component initial, final = 260.33914 0.10050422 Final line search alpha, max atom move = 4.6855844e-05 4.7092099e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005766 | 0.0005766 | 0.0005766 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002303 | | | 0.22 Nlocal: 3186.00 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12356.0 ave 12356 max 12356 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: 422892.0 ave 422892 max 422892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422892 Ave neighs/atom = 132.73446 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 = 12 42 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) = 6.785 | 6.785 | 6.785 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13577.478 0 -13577.478 -3084.2331 Loop time of 2.30002e-06 on 1 procs for 0 steps with 3186 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 3186.00 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12362.0 ave 12362 max 12362 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: 423056.0 ave 423056 max 423056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423056 Ave neighs/atom = 132.78594 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) = 6.785 | 6.785 | 6.785 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 -13577.478 -13577.478 41.435096 144.11528 6.2191896 -3084.2331 -3084.2331 -0.76742072 -9249.2607 -2.6713156 2.3061526 1230.1084 Loop time of 2.2999e-06 on 1 procs for 0 steps with 3186 atoms 260.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 3186.00 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12362.0 ave 12362 max 12362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211528.0 ave 211528 max 211528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423056.0 ave 423056 max 423056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423056 Ave neighs/atom = 132.78594 Neighbor list builds = 0 Dangerous builds = 0 3186 -13577.4776201935 eV 2.30615260965586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14