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 -65.3355 0) to (23.0983 65.3355 5.10157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.19711 5.57712 5.10157 Created 658 atoms create_atoms CPU = 0.00156593 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.19711 5.57712 5.10157 Created 658 atoms create_atoms CPU = 0.001441 secs 658 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 = 4 22 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1304 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 = 4 22 1 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) = 11.87 | 11.87 | 11.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4554.1101 0 -4554.1101 5106.0841 46 0 -4597.8524 0 -4597.8524 -6040.4413 Loop time of 2.59527 on 1 procs for 46 steps with 1304 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 = -4554.11009589 -4597.84830391 -4597.8524289 Force two-norm initial, final = 46.1227 0.258313 Force max component initial, final = 11.2101 0.0283455 Final line search alpha, max atom move = 1 0.0283455 Iterations, force evaluations = 46 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5501 | 2.5501 | 2.5501 | 0.0 | 98.26 Neigh | 0.028077 | 0.028077 | 0.028077 | 0.0 | 1.08 Comm | 0.012752 | 0.012752 | 0.012752 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004368 | | | 0.17 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17680 ave 17680 max 17680 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: 817032 ave 817032 max 817032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817032 Ave neighs/atom = 626.558 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.87 | 11.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -4597.8524 0 -4597.8524 -6040.4413 15397.976 50 0 -4597.9886 0 -4597.9886 -2098.5985 15353.705 Loop time of 0.188224 on 1 procs for 4 steps with 1304 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4597.8524289 -4597.98733085 -4597.98858257 Force two-norm initial, final = 83.6588 0.305681 Force max component initial, final = 83.5974 0.0321129 Final line search alpha, max atom move = 0.000170346 5.47028e-06 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1851 | 0.1851 | 0.1851 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002268 | | | 1.20 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17728 ave 17728 max 17728 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: 818148 ave 818148 max 818148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818148 Ave neighs/atom = 627.414 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 = 4 22 1 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) = 11.39 | 11.39 | 11.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4597.9886 0 -4597.9886 -2098.5985 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17728 ave 17728 max 17728 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: 818696 ave 818696 max 818696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818696 Ave neighs/atom = 627.834 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) = 11.39 | 11.39 | 11.39 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 -4597.9886 -4597.9886 23.107097 130.67109 5.0849688 -2098.5985 -2098.5985 -3.22283 -6289.2325 -3.3401097 2.3673734 513.76338 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409348 ave 409348 max 409348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 818696 ave 818696 max 818696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818696 Ave neighs/atom = 627.834 Neighbor list builds = 0 Dangerous builds = 0 1304 -4597.9885825701 eV 2.36737342088395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03