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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -36.5129 0) to (25.816 36.5129 5.11233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.55576 5.72695 5.11233 Created 410 atoms create_atoms CPU = 0.000216961 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.55576 5.72695 5.11233 Created 410 atoms create_atoms CPU = 0.00014782 secs 410 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 7 18 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 804 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 7 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 4.985 | 4.985 | 4.985 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2816.6116 0 -2816.6116 2114.3659 29 0 -2834.0844 0 -2834.0844 -6638.9378 Loop time of 0.21271 on 1 procs for 29 steps with 804 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2816.61160183 -2834.08157022 -2834.08435401 Force two-norm initial, final = 25.1319 0.164004 Force max component initial, final = 6.42615 0.025372 Final line search alpha, max atom move = 1 0.025372 Iterations, force evaluations = 29 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20442 | 0.20442 | 0.20442 | 0.0 | 96.10 Neigh | 0.004705 | 0.004705 | 0.004705 | 0.0 | 2.21 Comm | 0.0023446 | 0.0023446 | 0.0023446 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001241 | | | 0.58 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6540 ave 6540 max 6540 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: 162876 ave 162876 max 162876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162876 Ave neighs/atom = 202.582 Neighbor list builds = 1 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.985 | 4.985 | 4.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -2834.0844 0 -2834.0844 -6638.9378 9637.9288 34 0 -2834.196 0 -2834.196 -367.22876 9594.6295 Loop time of 0.0292969 on 1 procs for 5 steps with 804 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2834.08435401 -2834.19432096 -2834.19602177 Force two-norm initial, final = 58.1332 0.719012 Force max component initial, final = 48.9311 0.524747 Final line search alpha, max atom move = 0.000311109 0.000163253 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028153 | 0.028153 | 0.028153 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008652 | | | 2.95 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6540 ave 6540 max 6540 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: 162556 ave 162556 max 162556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162556 Ave neighs/atom = 202.184 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 7 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.123 | 5.123 | 5.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2834.196 0 -2834.196 -367.22876 Loop time of 9.53674e-07 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6549 ave 6549 max 6549 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: 166744 ave 166744 max 166744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166744 Ave neighs/atom = 207.393 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) = 5.123 | 5.123 | 5.123 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 -2834.196 -2834.196 25.695563 73.025846 5.1132081 -367.22876 -367.22876 70.045939 -1259.3732 87.640944 2.3198427 389.96343 Loop time of 9.53674e-07 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6549 ave 6549 max 6549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83372 ave 83372 max 83372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166744 ave 166744 max 166744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166744 Ave neighs/atom = 207.393 Neighbor list builds = 0 Dangerous builds = 0 804 -2834.19602177289 eV 2.31984274583727 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00