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 = 2.86 2.86 2.86 Created orthogonal box = (0 -33.3559 0) to (11.7921 33.3559 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85556 4.90486 4.04465 Created 138 atoms create_atoms CPU = 0.000226974 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85556 4.90486 4.04465 Created 138 atoms create_atoms CPU = 0.000128031 secs 138 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 19 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 268 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1128.8694 0 -1128.8694 6376.5224 137 0 -1166.0301 0 -1166.0301 84851.076 Loop time of 0.257794 on 1 procs for 137 steps with 268 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1128.8693552 -1166.02902587 -1166.03006792 Force two-norm initial, final = 42.0827 0.151897 Force max component initial, final = 15.0227 0.0229335 Final line search alpha, max atom move = 1 0.0229335 Iterations, force evaluations = 137 263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24825 | 0.24825 | 0.24825 | 0.0 | 96.30 Neigh | 0.0022402 | 0.0022402 | 0.0022402 | 0.0 | 0.87 Comm | 0.0049119 | 0.0049119 | 0.0049119 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002392 | | | 0.93 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 35348 ave 35348 max 35348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35348 Ave neighs/atom = 131.896 Neighbor list builds = 2 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137 0 -1166.0301 0 -1166.0301 84851.076 3181.8061 172 0 -1171.8074 0 -1171.8074 -27443.985 3300.8722 Loop time of 0.039207 on 1 procs for 35 steps with 268 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1166.03006792 -1171.80730944 -1171.80736637 Force two-norm initial, final = 421.194 0.609787 Force max component initial, final = 364.753 0.248626 Final line search alpha, max atom move = 0.001365 0.000339375 Iterations, force evaluations = 35 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036138 | 0.036138 | 0.036138 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002352 | | | 6.00 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 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: 34864 ave 34864 max 34864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34864 Ave neighs/atom = 130.09 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1171.8074 0 -1171.8074 -27443.985 Loop time of 9.53674e-07 on 1 procs for 0 steps with 268 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2776 ave 2776 max 2776 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: 33288 ave 33288 max 33288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33288 Ave neighs/atom = 124.209 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) = 4.567 | 4.567 | 4.567 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 -1171.8074 -1171.8074 12.093935 66.711783 4.0912738 -27443.985 -27443.985 85.887592 -82539.91 122.06894 2.3886172 1756.5789 Loop time of 1.90735e-06 on 1 procs for 0 steps with 268 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2776 ave 2776 max 2776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16644 ave 16644 max 16644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33288 ave 33288 max 33288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33288 Ave neighs/atom = 124.209 Neighbor list builds = 0 Dangerous builds = 0 268 -1171.80736636833 eV 2.38861717038819 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00