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 = 3.615 3.615 3.615 Created orthogonal box = (0 -47.962 0) to (29.3684 47.962 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33971 5.44982 5.90327 Created 1080 atoms create_atoms CPU = 0.00057292 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33971 5.44982 5.90327 Created 1080 atoms create_atoms CPU = 0.000418901 secs 1080 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 9 28 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2112 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.561 | 5.561 | 5.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7392.3445 0 -7392.3445 15187.947 40 0 -7466.6822 0 -7466.6822 2389.6464 Loop time of 0.368856 on 1 procs for 40 steps with 2112 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7392.34451694 -7466.67664466 -7466.68224986 Force two-norm initial, final = 68.6333 0.167305 Force max component initial, final = 6.03607 0.0071884 Final line search alpha, max atom move = 1 0.0071884 Iterations, force evaluations = 40 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36211 | 0.36211 | 0.36211 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033317 | 0.0033317 | 0.0033317 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003416 | | | 0.93 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 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: 281280 ave 281280 max 281280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281280 Ave neighs/atom = 133.182 Neighbor list builds = 0 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.561 | 5.561 | 5.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -7466.6822 0 -7466.6822 2389.6464 24945.463 41 0 -7466.6847 0 -7466.6847 1765.7027 24956.702 Loop time of 0.010957 on 1 procs for 1 steps with 2112 atoms 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7466.68224986 -7466.68224986 -7466.68473832 Force two-norm initial, final = 15.3335 1.61371 Force max component initial, final = 12.845 1.36801 Final line search alpha, max atom move = 7.78516e-05 0.000106502 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010566 | 0.010566 | 0.010566 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002952 | | | 2.69 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6788 ave 6788 max 6788 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: 280704 ave 280704 max 280704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280704 Ave neighs/atom = 132.909 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.696 | 5.696 | 5.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7466.6847 0 -7466.6847 1765.7027 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6788 ave 6788 max 6788 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: 280704 ave 280704 max 280704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280704 Ave neighs/atom = 132.909 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) = 5.696 | 5.696 | 5.696 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 -7466.6847 -7466.6847 29.37362 95.924019 8.8573206 1765.7027 1765.7027 -87.839479 5331.0584 53.889127 2.4029784 667.34491 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6788 ave 6788 max 6788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140352 ave 140352 max 140352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280704 ave 280704 max 280704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280704 Ave neighs/atom = 132.909 Neighbor list builds = 0 Dangerous builds = 0 2112 -7466.68473831782 eV 2.40297841191137 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00