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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -69.0163 0) to (39.8445 69.0163 6.24812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8787 5.27966 6.24812 Created 1466 atoms create_atoms CPU = 0.00198698 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8787 5.27966 6.24812 Created 1466 atoms create_atoms CPU = 0.00205684 secs 1466 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 23 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2906 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 16.12 | 16.12 | 16.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10138.842 0 -10138.842 3993.0545 101 0 -10229.466 0 -10229.466 -6755.9378 Loop time of 11.5825 on 1 procs for 101 steps with 2906 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 = -10138.841529 -10229.4567529 -10229.4656847 Force two-norm initial, final = 63.9718 0.355891 Force max component initial, final = 15.218 0.0238328 Final line search alpha, max atom move = 0.921888 0.0219712 Iterations, force evaluations = 101 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.274 | 11.274 | 11.274 | 0.0 | 97.34 Neigh | 0.25172 | 0.25172 | 0.25172 | 0.0 | 2.17 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01858 | | | 0.16 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24524 ave 24524 max 24524 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: 1.81966e+06 ave 1.81966e+06 max 1.81966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1819660 Ave neighs/atom = 626.173 Neighbor list builds = 4 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.12 | 16.12 | 16.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -10229.466 0 -10229.466 -6755.9378 34363.675 104 0 -10229.554 0 -10229.554 -4303.663 34302.035 Loop time of 0.379598 on 1 procs for 3 steps with 2906 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 = -10229.4656847 -10229.5538846 -10229.5544664 Force two-norm initial, final = 102.9 0.381846 Force max component initial, final = 100.156 0.0359702 Final line search alpha, max atom move = 0.000115133 4.14136e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37534 | 0.37534 | 0.37534 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003121 | | | 0.82 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24563 ave 24563 max 24563 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: 1.82113e+06 ave 1.82113e+06 max 1.82113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1821128 Ave neighs/atom = 626.679 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 15.64 | 15.64 | 15.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10229.554 0 -10229.554 -4303.663 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24573 ave 24573 max 24573 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: 1.82232e+06 ave 1.82232e+06 max 1.82232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1822316 Ave neighs/atom = 627.087 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) = 15.64 | 15.64 | 15.64 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 -10229.554 -10229.554 39.774344 138.03266 6.2479136 -4303.663 -4303.663 -1.5549485 -12907.754 -1.6800395 2.3032869 1230.8387 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24573 ave 24573 max 24573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 911158 ave 911158 max 911158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.82232e+06 ave 1.82232e+06 max 1.82232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1822316 Ave neighs/atom = 627.087 Neighbor list builds = 0 Dangerous builds = 0 2906 -10229.5544663593 eV 2.30328690421565 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12