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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -72.3097 0) to (41.746 72.3097 6.2463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.60767 5.75571 6.2463 Created 1610 atoms create_atoms CPU = 0.00323486 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.60767 5.75571 6.2463 Created 1610 atoms create_atoms CPU = 0.0161231 secs 1610 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 25 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 16.95 | 16.95 | 16.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13237.666 0 -13237.666 3178.7089 90 0 -13343.963 0 -13343.963 -9857.0752 Loop time of 15.0838 on 1 procs for 90 steps with 3188 atoms 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13237.6662856 -13343.9505198 -13343.9629819 Force two-norm initial, final = 70.0541 0.486349 Force max component initial, final = 18.1404 0.08098 Final line search alpha, max atom move = 0.91846 0.0743769 Iterations, force evaluations = 90 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.751 | 14.751 | 14.751 | 0.0 | 97.79 Neigh | 0.27967 | 0.27967 | 0.27967 | 0.0 | 1.85 Comm | 0.035236 | 0.035236 | 0.035236 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01776 | | | 0.12 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24874 ave 24874 max 24874 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: 1.95021e+06 ave 1.95021e+06 max 1.95021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1950208 Ave neighs/atom = 611.734 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.95 | 16.95 | 16.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -13343.963 0 -13343.963 -9857.0752 37710.666 94 0 -13344.41 0 -13344.41 -3354.6256 37565.519 Loop time of 0.689281 on 1 procs for 4 steps with 3188 atoms 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13343.9629819 -13344.4083691 -13344.4104145 Force two-norm initial, final = 282.372 3.1041 Force max component initial, final = 256.583 2.83409 Final line search alpha, max atom move = 6.10617e-05 0.000173054 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6844 | 0.6844 | 0.6844 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003676 | | | 0.53 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24847 ave 24847 max 24847 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: 1.95157e+06 ave 1.95157e+06 max 1.95157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1951568 Ave neighs/atom = 612.161 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 16.07 | 16.07 | 16.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13344.41 0 -13344.41 -3354.6256 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24957 ave 24957 max 24957 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: 1.95885e+06 ave 1.95885e+06 max 1.95885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1958852 Ave neighs/atom = 614.445 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) = 16.07 | 16.07 | 16.07 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 -13344.41 -13344.41 41.617265 144.6195 6.2415006 -3354.6256 -3354.6256 -120.50191 -9895.8623 -47.512749 2.320153 1290.61 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24957 ave 24957 max 24957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979426 ave 979426 max 979426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.95885e+06 ave 1.95885e+06 max 1.95885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1958852 Ave neighs/atom = 614.445 Neighbor list builds = 0 Dangerous builds = 0 3188 -13344.4104145388 eV 2.32015302817894 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17