LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -67.0938 0) to (67.0898 67.0938 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57063 5.57063 4.03104 Created 1109 atoms create_atoms CPU = 0.000454903 secs 1109 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57063 5.57063 4.03104 Created 1109 atoms create_atoms CPU = 0.00028491 secs 1109 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 18 35 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2192 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 18 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.652 | 5.652 | 5.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7323.5159 0 -7323.5159 493.62182 292 0 -7346.9462 0 -7346.9462 -4925.1291 Loop time of 2.94444 on 1 procs for 292 steps with 2192 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7323.51591299 -7346.94622202 -7346.94622202 Force two-norm initial, final = 24.6079 8.54995e-06 Force max component initial, final = 4.58757 2.84882e-06 Final line search alpha, max atom move = 1 2.84882e-06 Iterations, force evaluations = 292 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8728 | 2.8728 | 2.8728 | 0.0 | 97.57 Neigh | 0.0072739 | 0.0072739 | 0.0072739 | 0.0 | 0.25 Comm | 0.038551 | 0.038551 | 0.038551 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0258 | | | 0.88 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12788 ave 12788 max 12788 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: 287474 ave 287474 max 287474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287474 Ave neighs/atom = 131.147 Neighbor list builds = 1 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 : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.653 | 5.653 | 5.653 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -7346.9462 0 -7346.9462 -4925.1291 36289.913 1292 0 -7347.2183 0 -7347.2183 -1069.0215 36099.496 Loop time of 10.9769 on 1 procs for 1000 steps with 2192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7346.94622202 -7347.21829188 -7347.21829189 Force two-norm initial, final = 142.09 0.01964 Force max component initial, final = 111.47 0.0190043 Final line search alpha, max atom move = 0.207308 0.00393974 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.39 | 10.39 | 10.39 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12761 | 0.12761 | 0.12761 | 0.0 | 1.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4595 | | | 4.19 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12808 ave 12808 max 12808 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: 288718 ave 288718 max 288718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288718 Ave neighs/atom = 131.714 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 18 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.791 | 5.791 | 5.791 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7347.2183 0 -7347.2183 -1069.0215 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12818 ave 12818 max 12818 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: 288824 ave 288824 max 288824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288824 Ave neighs/atom = 131.763 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.791 | 5.791 | 5.791 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 -7347.2183 -7347.2183 66.858275 134.18769 4.0237715 -1069.0215 -1069.0215 -0.8405417 -3206.0918 -0.13218033 2.5070873 1081.5499 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12818 ave 12818 max 12818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144412 ave 144412 max 144412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288824 ave 288824 max 288824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288824 Ave neighs/atom = 131.763 Neighbor list builds = 0 Dangerous builds = 0 2192 -7347.21829188821 eV 2.50708726193362 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14