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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -42.8128 0) to (52.4298 42.8128 9.99797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67288 6.22673 6.66531 Created 1321 atoms create_atoms CPU = 0.00061202 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.67288 6.22673 6.66531 Created 1321 atoms create_atoms CPU = 0.000520945 secs 1321 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 15 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 43 atoms, new total = 2599 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 13.22 | 13.22 | 13.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9255.1411 0 -9255.1411 -2628.1559 47 0 -9279.3721 0 -9279.3721 -7980.6153 Loop time of 2.36112 on 1 procs for 47 steps with 2599 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 = -9255.14110228 -9279.36460148 -9279.37211041 Force two-norm initial, final = 15.1925 0.163911 Force max component initial, final = 2.89864 0.0219953 Final line search alpha, max atom move = 1 0.0219953 Iterations, force evaluations = 47 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3183 | 2.3183 | 2.3183 | 0.0 | 98.19 Neigh | 0.02848 | 0.02848 | 0.02848 | 0.0 | 1.21 Comm | 0.0090265 | 0.0090265 | 0.0090265 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005266 | | | 0.22 Nlocal: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14027 ave 14027 max 14027 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: 1.10107e+06 ave 1.10107e+06 max 1.10107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1101074 Ave neighs/atom = 423.653 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -9279.3721 0 -9279.3721 -7980.6153 44884.273 52 0 -9280.0576 0 -9280.0576 -1699.1916 44578.294 Loop time of 0.251218 on 1 procs for 5 steps with 2599 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9279.37211041 -9280.05535641 -9280.05758544 Force two-norm initial, final = 278.48 0.227778 Force max component initial, final = 210.729 0.0296446 Final line search alpha, max atom move = 0.000139871 4.14643e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24815 | 0.24815 | 0.24815 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002337 | | | 0.93 Nlocal: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14009 ave 14009 max 14009 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: 1.10324e+06 ave 1.10324e+06 max 1.10324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1103240 Ave neighs/atom = 424.486 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 12.73 | 12.73 | 12.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9280.0576 0 -9280.0576 -1699.1916 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2599 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: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14037 ave 14037 max 14037 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: 1.10462e+06 ave 1.10462e+06 max 1.10462e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104622 Ave neighs/atom = 425.018 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) = 12.73 | 12.73 | 12.73 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 -9280.0576 -9280.0576 52.291668 85.625679 9.9560466 -1699.1916 -1699.1916 -0.22170907 -5097.8907 0.53745946 2.5324571 2007.1224 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2599 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: 2599 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14037 ave 14037 max 14037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 552311 ave 552311 max 552311 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10462e+06 ave 1.10462e+06 max 1.10462e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104622 Ave neighs/atom = 425.018 Neighbor list builds = 0 Dangerous builds = 0 2599 -9280.05758543648 eV 2.53245711364493 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03