LAMMPS (24 Jan 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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -70.7263 0) to (40.8318 70.7263 6.10951) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48487 5.62967 6.10951 Created 1610 atoms create_atoms CPU = 0.00294614 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48487 5.62967 6.10951 Created 1610 atoms create_atoms CPU = 0.015955 secs 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 28 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 13.78 | 13.78 | 13.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13204.863 0 -13204.863 3380.7431 90 0 -13310.81 0 -13310.81 -10660.142 Loop time of 8.22058 on 1 procs for 90 steps with 3188 atoms 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13204.8626741 -13310.7977781 -13310.8100979 Force two-norm initial, final = 71.5883 0.481322 Force max component initial, final = 18.5459 0.104385 Final line search alpha, max atom move = 0.775578 0.0809585 Iterations, force evaluations = 90 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0201 | 8.0201 | 8.0201 | 0.0 | 97.56 Neigh | 0.13411 | 0.13411 | 0.13411 | 0.0 | 1.63 Comm | 0.048377 | 0.048377 | 0.048377 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.018 | | | 0.22 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20410 ave 20410 max 20410 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: 1.2108e+06 ave 1.2108e+06 max 1.2108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210800 Ave neighs/atom = 379.799 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.78 | 13.78 | 13.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -13310.81 0 -13310.81 -10660.142 35287.083 94 0 -13311.26 0 -13311.26 -3639.3465 35151.223 Loop time of 0.306399 on 1 procs for 4 steps with 3188 atoms 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13310.8100979 -13311.2584334 -13311.2604776 Force two-norm initial, final = 284.742 2.65588 Force max component initial, final = 258.65 2.41913 Final line search alpha, max atom move = 6.04407e-05 0.000146214 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30183 | 0.30183 | 0.30183 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003509 | | | 1.15 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20404 ave 20404 max 20404 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: 1.21106e+06 ave 1.21106e+06 max 1.21106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211060 Ave neighs/atom = 379.881 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13311.26 0 -13311.26 -3639.3465 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3188 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20420 ave 20420 max 20420 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: 1.2118e+06 ave 1.2118e+06 max 1.2118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211800 Ave neighs/atom = 380.113 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) = 13.3 | 13.3 | 13.3 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 -13311.26 -13311.26 40.705928 141.45252 6.1048089 -3639.3465 -3639.3465 -109.92274 -10765.277 -42.839357 2.2657612 1238.6276 Loop time of 2.86102e-06 on 1 procs for 0 steps with 3188 atoms 104.9% 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 | | 2.861e-06 | | |100.00 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20420 ave 20420 max 20420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 605900 ave 605900 max 605900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2118e+06 ave 1.2118e+06 max 1.2118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211800 Ave neighs/atom = 380.113 Neighbor list builds = 0 Dangerous builds = 0 3188 -13311.2604775871 eV 2.26576120078719 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09