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 -37.6651 0) to (21.7439 37.6651 6.10951) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72208 5.28583 6.10951 Created 458 atoms create_atoms CPU = 0.000688076 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72208 5.28583 6.10951 Created 458 atoms create_atoms CPU = 0.000501156 secs 458 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 = 5 15 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 16 atoms, new total = 900 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 = 5 15 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) = 5.841 | 5.841 | 5.841 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3684.0591 0 -3684.0591 10674.443 89 0 -3744.5219 0 -3744.5219 -14942.358 Loop time of 1.70562 on 1 procs for 89 steps with 900 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 = -3684.05908496 -3744.51827951 -3744.52191048 Force two-norm initial, final = 52.7855 0.272794 Force max component initial, final = 13.6608 0.0215814 Final line search alpha, max atom move = 1 0.0215814 Iterations, force evaluations = 89 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6535 | 1.6535 | 1.6535 | 0.0 | 96.94 Neigh | 0.035539 | 0.035539 | 0.035539 | 0.0 | 2.08 Comm | 0.011388 | 0.011388 | 0.011388 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005186 | | | 0.30 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8696 ave 8696 max 8696 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: 342476 ave 342476 max 342476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342476 Ave neighs/atom = 380.529 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.842 | 5.842 | 5.842 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -3744.5219 0 -3744.5219 -14942.358 10007.223 91 0 -3744.5457 0 -3744.5457 -11830.725 9989.8977 Loop time of 0.0473781 on 1 procs for 2 steps with 900 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 = -3744.52191048 -3744.54488515 -3744.54573352 Force two-norm initial, final = 35.8117 1.33125 Force max component initial, final = 32.5098 1.30072 Final line search alpha, max atom move = 0.000156493 0.000203552 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046318 | 0.046318 | 0.046318 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007772 | | | 1.64 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8656 ave 8656 max 8656 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: 342484 ave 342484 max 342484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342484 Ave neighs/atom = 380.538 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 = 5 15 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) = 5.979 | 5.979 | 5.979 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3744.5457 0 -3744.5457 -11830.725 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 atoms 209.7% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8668 ave 8668 max 8668 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: 342628 ave 342628 max 342628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342628 Ave neighs/atom = 380.698 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) = 5.979 | 5.979 | 5.979 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 -3744.5457 -3744.5457 21.733745 75.330199 6.1017914 -11830.725 -11830.725 208.51069 -35695.357 -5.3292478 2.2877387 644.9876 Loop time of 2.14577e-06 on 1 procs for 0 steps with 900 atoms 139.8% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8668 ave 8668 max 8668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171314 ave 171314 max 171314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342628 ave 342628 max 342628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342628 Ave neighs/atom = 380.698 Neighbor list builds = 0 Dangerous builds = 0 900 -3744.54573352273 eV 2.28773866740873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01