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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -42.6664 0) to (52.251 42.6664 8.83204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97155 5.48522 5.88802 Created 1687 atoms create_atoms CPU = 0.000514984 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97155 5.48522 5.88802 Created 1687 atoms create_atoms CPU = 0.000427008 secs 1687 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 14 23 3 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 74 atoms, new total = 3300 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.973 | 6.973 | 6.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13331.836 0 -13331.836 92519.069 996 0 -13993.108 0 -13993.108 -14753.363 Loop time of 20.4576 on 1 procs for 996 steps with 3300 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 = -13331.8357269 -13993.0973131 -13993.1083473 Force two-norm initial, final = 927.457 0.589017 Force max component initial, final = 96.8476 0.153794 Final line search alpha, max atom move = 0.394872 0.0607288 Iterations, force evaluations = 996 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.532 | 19.532 | 19.532 | 0.0 | 95.48 Neigh | 0.6777 | 0.6777 | 0.6777 | 0.0 | 3.31 Comm | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1259 | | | 0.62 Nlocal: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10488 ave 10488 max 10488 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: 530854 ave 530854 max 530854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530854 Ave neighs/atom = 160.865 Neighbor list builds = 50 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 : 996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.973 | 6.973 | 6.973 Mbytes Step Temp E_pair E_mol TotEng Press Volume 996 0 -13993.108 0 -13993.108 -14753.363 39379.627 1031 0 -14024.053 0 -14024.053 13518.866 38783.637 Loop time of 0.390419 on 1 procs for 35 steps with 3300 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13993.1083473 -14024.0417132 -14024.0527428 Force two-norm initial, final = 1806.74 100.906 Force max component initial, final = 1783.51 77.5288 Final line search alpha, max atom move = 1.62659e-05 0.00126107 Iterations, force evaluations = 35 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37776 | 0.37776 | 0.37776 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022614 | 0.0022614 | 0.0022614 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0104 | | | 2.66 Nlocal: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10475 ave 10475 max 10475 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: 530858 ave 530858 max 530858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530858 Ave neighs/atom = 160.866 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 7.112 | 7.112 | 7.112 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14024.053 0 -14024.053 13518.866 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3300 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: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10742 ave 10742 max 10742 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: 547782 ave 547782 max 547782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547782 Ave neighs/atom = 165.995 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) = 7.112 | 7.112 | 7.112 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 -14024.053 -14024.053 53.143909 85.332785 8.5522249 13518.866 13518.866 2711.8743 34743.43 3101.2937 2.2838802 6674.6514 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3300 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 | | 2.146e-06 | | |100.00 Nlocal: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10742 ave 10742 max 10742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 273891 ave 273891 max 273891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547782 ave 547782 max 547782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547782 Ave neighs/atom = 165.995 Neighbor list builds = 0 Dangerous builds = 0 3300 -14024.0527428123 eV 2.28388016663779 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21