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 -45.7732 0) to (22.885 45.7732 3.1435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.88614 3.88614 3.1435 Created 213 atoms create_atoms CPU = 0.000320911 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.88614 3.88614 3.1435 Created 213 atoms create_atoms CPU = 0.000133991 secs 213 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 = 5 19 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 4 atoms, new total = 422 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 = 5 19 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) = 4.894 | 4.894 | 4.894 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2682.7454 0 -2682.7454 65666.006 89 0 -2805.2926 0 -2805.2926 1661.4887 Loop time of 0.50458 on 1 procs for 89 steps with 422 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 = -2682.74538707 -2805.28984389 -2805.29262953 Force two-norm initial, final = 221.004 0.30964 Force max component initial, final = 99.1473 0.0903903 Final line search alpha, max atom move = 0.959614 0.0867399 Iterations, force evaluations = 89 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49302 | 0.49302 | 0.49302 | 0.0 | 97.71 Neigh | 0.002703 | 0.002703 | 0.002703 | 0.0 | 0.54 Comm | 0.0065269 | 0.0065269 | 0.0065269 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002331 | | | 0.46 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6305 ave 6305 max 6305 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: 115508 ave 115508 max 115508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115508 Ave neighs/atom = 273.716 Neighbor list builds = 1 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) = 4.894 | 4.894 | 4.894 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -2805.2926 0 -2805.2926 1661.4887 6585.7645 145 0 -2810.8101 0 -2810.8101 19150.318 6537.0607 Loop time of 0.191027 on 1 procs for 56 steps with 422 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 = -2805.29262953 -2810.80744874 -2810.81006247 Force two-norm initial, final = 172.441 8.0094 Force max component initial, final = 148.957 5.75154 Final line search alpha, max atom move = 0.000251577 0.00144696 Iterations, force evaluations = 56 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1824 | 0.1824 | 0.1824 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022454 | 0.0022454 | 0.0022454 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006386 | | | 3.34 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 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: 115260 ave 115260 max 115260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115260 Ave neighs/atom = 273.128 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 = 5 19 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) = 5.038 | 5.038 | 5.038 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2810.8101 0 -2810.8101 19150.318 Loop time of 9.53674e-07 on 1 procs for 0 steps with 422 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: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 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: 114386 ave 114386 max 114386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114386 Ave neighs/atom = 271.057 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) = 5.038 | 5.038 | 5.038 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 -2810.8101 -2810.8101 23.7164 91.546397 3.0108734 19150.318 19150.318 -1130.3488 59931.481 -1350.1769 2.6118047 567.90435 Loop time of 1.19209e-06 on 1 procs for 0 steps with 422 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57193 ave 57193 max 57193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114386 ave 114386 max 114386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114386 Ave neighs/atom = 271.057 Neighbor list builds = 0 Dangerous builds = 0 422 -2810.81006246952 eV 2.61180466892051 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00