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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -36.6623 0) to (12.961 36.6623 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33688 5.39106 4.44558 Created 138 atoms create_atoms CPU = 0.000651121 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33688 5.39106 4.44558 Created 138 atoms create_atoms CPU = 0.000430822 secs 138 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 15 1 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 274 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1535.3456 0 -1535.3456 224138.1 181 0 -1833.4986 0 -1833.4986 32662.829 Loop time of 0.892489 on 1 procs for 181 steps with 274 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1535.34557322 -1833.49710885 -1833.49861965 Force two-norm initial, final = 500.748 0.218304 Force max component initial, final = 108.233 0.03429 Final line search alpha, max atom move = 0.866787 0.0297221 Iterations, force evaluations = 181 317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85197 | 0.85197 | 0.85197 | 0.0 | 95.46 Neigh | 0.022401 | 0.022401 | 0.022401 | 0.0 | 2.51 Comm | 0.013732 | 0.013732 | 0.013732 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004383 | | | 0.49 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036 ave 5036 max 5036 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: 74388 ave 74388 max 74388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74388 Ave neighs/atom = 271.489 Neighbor list builds = 8 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 : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181 0 -1833.4986 0 -1833.4986 32662.829 4224.9022 206 0 -1837.1832 0 -1837.1832 -7164.6728 4280.0454 Loop time of 0.097573 on 1 procs for 25 steps with 274 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1833.49861965 -1837.18232002 -1837.18323759 Force two-norm initial, final = 321.491 5.23615 Force max component initial, final = 318.814 4.69554 Final line search alpha, max atom move = 0.00217786 0.0102263 Iterations, force evaluations = 25 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092281 | 0.092281 | 0.092281 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00393 | | | 4.03 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042 ave 5042 max 5042 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: 73930 ave 73930 max 73930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73930 Ave neighs/atom = 269.818 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.608 | 4.608 | 4.608 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1837.1832 0 -1837.1832 -7164.6728 Loop time of 1.90735e-06 on 1 procs for 0 steps with 274 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 | | 1.907e-06 | | |100.00 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4181 ave 4181 max 4181 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: 74256 ave 74256 max 74256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74256 Ave neighs/atom = 271.007 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) = 4.608 | 4.608 | 4.608 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 -1837.1832 -1837.1832 12.839948 73.324683 4.5460575 -7164.6728 -7164.6728 -658.73408 -19037.845 -1797.4399 2.5378779 1899.9705 Loop time of 9.53674e-07 on 1 procs for 0 steps with 274 atoms 314.6% 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: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4181 ave 4181 max 4181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37128 ave 37128 max 37128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74256 ave 74256 max 74256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74256 Ave neighs/atom = 271.007 Neighbor list builds = 0 Dangerous builds = 0 274 -1837.18323759009 eV 2.53787793412739 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01