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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -43.0646 0) to (24.861 43.0646 6.98534) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.54237 6.04358 6.98534 Created 458 atoms create_atoms CPU = 0.000613928 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.54237 6.04358 6.98534 Created 458 atoms create_atoms CPU = 0.000456095 secs 458 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 13 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.073 | 7.073 | 7.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2571.8776 0 -2571.8776 3824.3666 94 0 -2612.1272 0 -2612.1272 -6587.3409 Loop time of 6.30531 on 1 procs for 94 steps with 900 atoms 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2571.87756843 -2612.12474267 -2612.12721068 Force two-norm initial, final = 28.1379 0.160103 Force max component initial, final = 7.06904 0.0177418 Final line search alpha, max atom move = 1 0.0177418 Iterations, force evaluations = 94 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.147 | 6.147 | 6.147 | 0.0 | 97.49 Neigh | 0.11067 | 0.11067 | 0.11067 | 0.0 | 1.76 Comm | 0.028595 | 0.028595 | 0.028595 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01908 | | | 0.30 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11645 ave 11645 max 11645 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: 591356 ave 591356 max 591356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591356 Ave neighs/atom = 657.062 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.074 | 7.074 | 7.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -2612.1272 0 -2612.1272 -6587.3409 14957.413 96 0 -2612.1467 0 -2612.1467 -5112.6696 14926.732 Loop time of 0.0964761 on 1 procs for 2 steps with 900 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 = -2612.12721068 -2612.14520731 -2612.14666268 Force two-norm initial, final = 25.0598 0.818457 Force max component initial, final = 22.2438 0.764909 Final line search alpha, max atom move = 0.000153162 0.000117155 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095174 | 0.095174 | 0.095174 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009429 | | | 0.98 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 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: 592896 ave 592896 max 592896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592896 Ave neighs/atom = 658.773 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 4 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.212 | 7.212 | 7.212 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2612.1467 0 -2612.1467 -5112.6696 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 atoms 314.6% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 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: 593672 ave 593672 max 593672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593672 Ave neighs/atom = 659.636 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) = 7.212 | 7.212 | 7.212 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 -2612.1467 -2612.1467 24.84492 86.129134 6.9755274 -5112.6696 -5112.6696 82.049156 -15394.439 -25.618676 2.6106939 847.85662 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296836 ave 296836 max 296836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593672 ave 593672 max 593672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593672 Ave neighs/atom = 659.636 Neighbor list builds = 0 Dangerous builds = 0 900 -2612.14666268294 eV 2.61069392024143 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06