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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -46.8569 0) to (27.0508 46.8569 6.26104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7966 5.57778 6.26104 Created 676 atoms create_atoms CPU = 0.000286102 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7966 5.57778 6.26104 Created 676 atoms create_atoms CPU = 0.000206947 secs 676 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 5 17 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1332 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 5 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 7.15 | 7.15 | 7.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4676.8431 0 -4676.8431 1415.5344 53 0 -4697.4776 0 -4697.4776 -7988.2941 Loop time of 1.60311 on 1 procs for 53 steps with 1332 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4676.84311689 -4697.47324162 -4697.47762117 Force two-norm initial, final = 27.076 0.182938 Force max component initial, final = 5.14546 0.0150562 Final line search alpha, max atom move = 1 0.0150562 Iterations, force evaluations = 53 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5925 | 1.5925 | 1.5925 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072203 | 0.0072203 | 0.0072203 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003374 | | | 0.21 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12500 ave 12500 max 12500 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: 607240 ave 607240 max 607240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607240 Ave neighs/atom = 455.886 Neighbor list builds = 0 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.151 | 7.151 | 7.151 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -4697.4776 0 -4697.4776 -7988.2941 15871.953 56 0 -4697.6035 0 -4697.6035 -2606.8011 15807.45 Loop time of 0.0899909 on 1 procs for 3 steps with 1332 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 = -4697.47762117 -4697.60176769 -4697.60352947 Force two-norm initial, final = 86.8922 1.65024 Force max component initial, final = 67.0709 1.45786 Final line search alpha, max atom move = 0.000110795 0.000161524 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088627 | 0.088627 | 0.088627 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009792 | | | 1.09 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12599 ave 12599 max 12599 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: 610840 ave 610840 max 610840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610840 Ave neighs/atom = 458.589 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 5 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 7.289 | 7.289 | 7.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4697.6035 0 -4697.6035 -2606.8011 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12603 ave 12603 max 12603 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: 611392 ave 611392 max 611392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611392 Ave neighs/atom = 459.003 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) = 7.289 | 7.289 | 7.289 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 -4697.6035 -4697.6035 27.003254 93.713899 6.2465713 -2606.8011 -2606.8011 147.50336 -7892.2558 -75.650865 2.3174351 698.12364 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1332 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 | | 1.192e-06 | | |100.00 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12603 ave 12603 max 12603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305696 ave 305696 max 305696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611392 ave 611392 max 611392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611392 Ave neighs/atom = 459.003 Neighbor list builds = 0 Dangerous builds = 0 1332 -4697.60352947147 eV 2.31743512267162 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01