LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -39.0647 0) to (22.5519 39.0647 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93472 5.48226 6.33654 Created 458 atoms create_atoms CPU = 0.000344038 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93472 5.48226 6.33654 Created 458 atoms create_atoms CPU = 0.000217915 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 22 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 901 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3444.8406 0 -3444.8406 10098.806 361 0 -3532.5042 0 -3532.5042 -63421.023 Loop time of 2.04325 on 1 procs for 361 steps with 901 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3444.84064767 -3532.50112633 -3532.50419939 Force two-norm initial, final = 55.768 0.132963 Force max component initial, final = 14.2601 0.0250749 Final line search alpha, max atom move = 0.947418 0.0237564 Iterations, force evaluations = 361 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9815 | 1.9815 | 1.9815 | 0.0 | 96.98 Neigh | 0.023186 | 0.023186 | 0.023186 | 0.0 | 1.13 Comm | 0.023598 | 0.023598 | 0.023598 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01501 | | | 0.73 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4920 ave 4920 max 4920 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: 121044 ave 121044 max 121044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121044 Ave neighs/atom = 134.344 Neighbor list builds = 7 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 : 361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 361 0 -3532.5042 0 -3532.5042 -63421.023 11164.796 392 0 -3541.1558 0 -3541.1558 -15242.641 10768.37 Loop time of 0.108425 on 1 procs for 31 steps with 901 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3532.50419939 -3541.15288482 -3541.1557673 Force two-norm initial, final = 579.81 3.6746 Force max component initial, final = 504.55 1.4464 Final line search alpha, max atom move = 0.00025146 0.000363711 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10353 | 0.10353 | 0.10353 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003842 | | | 3.54 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4918 ave 4918 max 4918 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: 121044 ave 121044 max 121044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121044 Ave neighs/atom = 134.344 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3541.1558 0 -3541.1558 -15242.641 Loop time of 1.90735e-06 on 1 procs for 0 steps with 901 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 | | 1.907e-06 | | |100.00 Nlocal: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5010 ave 5010 max 5010 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: 126176 ave 126176 max 126176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126176 Ave neighs/atom = 140.04 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) = 5.126 | 5.126 | 5.126 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 -3541.1558 -3541.1558 21.864172 78.129466 6.303795 -15242.641 -15242.641 165.32272 -45679.154 -214.09061 2.2390114 2451.8998 Loop time of 9.53674e-07 on 1 procs for 0 steps with 901 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: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5010 ave 5010 max 5010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63088 ave 63088 max 63088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126176 ave 126176 max 126176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126176 Ave neighs/atom = 140.04 Neighbor list builds = 0 Dangerous builds = 0 901 -3541.15576729873 eV 2.23901135136342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02