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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -35.8291 0) to (25.333 35.8291 3.9807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6913 4.8653 3.9807 Created 326 atoms create_atoms CPU = 0.000231028 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6913 4.8653 3.9807 Created 326 atoms create_atoms CPU = 0.000231981 secs 326 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 20 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 642 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.908 | 4.908 | 4.908 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2497.849 0 -2497.849 50345.474 126 0 -2635.6834 0 -2635.6834 230.30412 Loop time of 0.569816 on 1 procs for 126 steps with 642 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 = -2497.84899747 -2635.68131799 -2635.68342433 Force two-norm initial, final = 253.297 0.223633 Force max component initial, final = 64.3363 0.0458987 Final line search alpha, max atom move = 1 0.0458987 Iterations, force evaluations = 126 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55375 | 0.55375 | 0.55375 | 0.0 | 97.18 Neigh | 0.0052009 | 0.0052009 | 0.0052009 | 0.0 | 0.91 Comm | 0.0068793 | 0.0068793 | 0.0068793 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003988 | | | 0.70 Nlocal: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4905 ave 4905 max 4905 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: 105812 ave 105812 max 105812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105812 Ave neighs/atom = 164.816 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.909 | 4.909 | 4.909 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126 0 -2635.6834 0 -2635.6834 230.30412 7226.2322 130 0 -2635.7434 0 -2635.7434 4082.4751 7212.1933 Loop time of 0.0135431 on 1 procs for 4 steps with 642 atoms 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2635.68342433 -2635.74330299 -2635.74336471 Force two-norm initial, final = 41.1889 0.498725 Force max component initial, final = 41.1834 0.130144 Final line search alpha, max atom move = 0.000757888 9.86344e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012915 | 0.012915 | 0.012915 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004728 | | | 3.49 Nlocal: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945 ave 4945 max 4945 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: 105756 ave 105756 max 105756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105756 Ave neighs/atom = 164.729 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2635.7434 0 -2635.7434 4082.4751 Loop time of 9.53674e-07 on 1 procs for 0 steps with 642 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: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4940 ave 4940 max 4940 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: 105760 ave 105760 max 105760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105760 Ave neighs/atom = 164.735 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) = 5.046 | 5.046 | 5.046 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 -2635.7434 -2635.7434 25.357728 71.658198 3.9690917 4082.4751 4082.4751 -28.93943 12295.172 -18.807748 2.2876438 665.40115 Loop time of 1.19209e-06 on 1 procs for 0 steps with 642 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: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4940 ave 4940 max 4940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52880 ave 52880 max 52880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105760 ave 105760 max 105760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105760 Ave neighs/atom = 164.735 Neighbor list builds = 0 Dangerous builds = 0 642 -2635.74336471194 eV 2.28764380211944 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00