LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -71.8429 0) to (43.9924 71.8429 8.8878) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08755 5.13137 5.9252 Created 2358 atoms create_atoms CPU = 0.00107598 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08755 5.13137 5.9252 Created 2358 atoms create_atoms CPU = 0.000941038 secs 2358 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 4680 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19461.233 0 -19461.233 8699.4158 1075 0 -19827.57 0 -19827.57 -29502.418 Loop time of 31.6437 on 1 procs for 1075 steps with 4680 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 = -19461.2332814 -19827.5507547 -19827.5702053 Force two-norm initial, final = 111.737 0.728198 Force max component initial, final = 14.9812 0.405248 Final line search alpha, max atom move = 0.247372 0.100247 Iterations, force evaluations = 1075 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.699 | 30.699 | 30.699 | 0.0 | 97.01 Neigh | 0.54833 | 0.54833 | 0.54833 | 0.0 | 1.73 Comm | 0.18847 | 0.18847 | 0.18847 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2079 | | | 0.66 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14047 ave 14047 max 14047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703112 ave 703112 max 703112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703112 Ave neighs/atom = 150.238 Neighbor list builds = 26 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.92 | 11.92 | 11.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1075 0 -19827.57 0 -19827.57 -29502.418 56180.444 1122 0 -19902.653 0 -19902.653 -21146.706 55987.651 Loop time of 0.746916 on 1 procs for 47 steps with 4680 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19827.5702053 -19902.6493768 -19902.6525699 Force two-norm initial, final = 2681.39 3.84626 Force max component initial, final = 2104.87 1.36122 Final line search alpha, max atom move = 5.02799e-05 6.84421e-05 Iterations, force evaluations = 47 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70052 | 0.70052 | 0.70052 | 0.0 | 93.79 Neigh | 0.021107 | 0.021107 | 0.021107 | 0.0 | 2.83 Comm | 0.0043087 | 0.0043087 | 0.0043087 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02098 | | | 2.81 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13939 ave 13939 max 13939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 725306 ave 725306 max 725306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725306 Ave neighs/atom = 154.98 Neighbor list builds = 1 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 11.43 | 11.43 | 11.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19902.653 0 -19902.653 -21146.706 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13812 ave 13812 max 13812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736438 ave 736438 max 736438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736438 Ave neighs/atom = 157.359 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) = 11.43 | 11.43 | 11.43 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 -19902.653 -19902.653 42.198815 143.68572 9.2337561 -21146.706 -21146.706 -37.365403 -63426.367 23.614124 2.257783 2718.6081 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4680 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13812 ave 13812 max 13812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 368219 ave 368219 max 368219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736438 ave 736438 max 736438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736438 Ave neighs/atom = 157.359 Neighbor list builds = 0 Dangerous builds = 0 4680 -19902.6514541282 eV 2.25778298619154 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32