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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -43.663472 0.0000000) to (53.472189 43.663472 8.8507796) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1274701 5.3827224 5.9005197 Created 1756 atoms create_atoms CPU = 0.001 seconds 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1274701 5.3827224 5.9005197 Created 1756 atoms create_atoms CPU = 0.021 seconds 1756 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 = 16 25 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 3456 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 = 16 25 3 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) = 6.546 | 6.546 | 6.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12123.399 0 -12123.399 67.830729 74 0 -12192.802 0 -12192.802 -13530.095 Loop time of 10.1836 on 1 procs for 74 steps with 3456 atoms 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12123.3988400548 -12192.7913839384 -12192.8022630357 Force two-norm initial, final = 57.429423 0.37828812 Force max component initial, final = 9.6901417 0.14238229 Final line search alpha, max atom move = 1.0000000 0.14238229 Iterations, force evaluations = 74 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.156 | 10.156 | 10.156 | 0.0 | 99.73 Neigh | 0.010498 | 0.010498 | 0.010498 | 0.0 | 0.10 Comm | 0.0078059 | 0.0078059 | 0.0078059 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009676 | | | 0.10 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551.00 ave 9551 max 9551 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: 455868.0 ave 455868 max 455868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455868 Ave neighs/atom = 131.90625 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.546 | 6.546 | 6.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -12192.802 0 -12192.802 -13530.095 41329.272 80 0 -12194.295 0 -12194.295 -1773.178 40976.168 Loop time of 0.580192 on 1 procs for 6 steps with 3456 atoms 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12192.8022630356 -12194.2909976901 -12194.2947739536 Force two-norm initial, final = 482.46901 0.55423397 Force max component initial, final = 365.51726 0.098092300 Final line search alpha, max atom move = 7.4819863e-05 7.3392525e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57747 | 0.57747 | 0.57747 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004881 | 0.0004881 | 0.0004881 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00223 | | | 0.38 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9574.00 ave 9574 max 9574 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: 456076.0 ave 456076 max 456076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456076 Ave neighs/atom = 131.96644 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 = 16 25 3 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) = 6.684 | 6.684 | 6.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12194.295 0 -12194.295 -1773.178 Loop time of 2.30002e-06 on 1 procs for 0 steps with 3456 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: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9591.00 ave 9591 max 9591 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: 456694.0 ave 456694 max 456694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456694 Ave neighs/atom = 132.14525 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) = 6.684 | 6.684 | 6.684 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 -12194.295 -12194.295 53.191013 87.326945 8.8215482 -1773.178 -1773.178 2.4144966 -5322.2645 0.31586718 2.2680625 1770.4286 Loop time of 2.60002e-06 on 1 procs for 0 steps with 3456 atoms 192.3% 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: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9591.00 ave 9591 max 9591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228347.0 ave 228347 max 228347 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456694.0 ave 456694 max 456694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456694 Ave neighs/atom = 132.14525 Neighbor list builds = 0 Dangerous builds = 0 3456 -12194.2947739536 eV 2.26806252673436 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11