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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -54.7657 0) to (44.713 54.7657 9.06428) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51256 5.25115 6.04285 Created 1757 atoms create_atoms CPU = 0.000634909 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51256 5.25115 6.04285 Created 1757 atoms create_atoms CPU = 0.000540972 secs 1757 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 12 29 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 3480 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.659 | 6.659 | 6.659 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13701.883 0 -13701.883 15551.19 484 0 -13958.731 0 -13958.731 -57977.536 Loop time of 16.9816 on 1 procs for 484 steps with 3480 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 = -13701.8833245 -13958.7170127 -13958.7307735 Force two-norm initial, final = 174.059 0.52374 Force max component initial, final = 19.7487 0.118577 Final line search alpha, max atom move = 0.870233 0.10319 Iterations, force evaluations = 484 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.685 | 16.685 | 16.685 | 0.0 | 98.26 Neigh | 0.15714 | 0.15714 | 0.15714 | 0.0 | 0.93 Comm | 0.070022 | 0.070022 | 0.070022 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06897 | | | 0.41 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11178 ave 11178 max 11178 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: 534748 ave 534748 max 534748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534748 Ave neighs/atom = 153.663 Neighbor list builds = 10 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 : 484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 484 0 -13958.731 0 -13958.731 -57977.536 44392.139 519 0 -13990.877 0 -13990.877 -10201.379 42857.298 Loop time of 0.866488 on 1 procs for 35 steps with 3480 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13958.7307735 -13990.8747455 -13990.8771876 Force two-norm initial, final = 2218.69 10.7326 Force max component initial, final = 1962.17 6.93589 Final line search alpha, max atom move = 6.69825e-05 0.000464583 Iterations, force evaluations = 35 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83379 | 0.83379 | 0.83379 | 0.0 | 96.23 Neigh | 0.016817 | 0.016817 | 0.016817 | 0.0 | 1.94 Comm | 0.0029767 | 0.0029767 | 0.0029767 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0129 | | | 1.49 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11309 ave 11309 max 11309 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: 544948 ave 544948 max 544948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544948 Ave neighs/atom = 156.594 Neighbor list builds = 1 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 7.178 | 7.178 | 7.178 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13990.877 0 -13990.877 -10201.379 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3480 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: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11281 ave 11281 max 11281 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: 546606 ave 546606 max 546606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546606 Ave neighs/atom = 157.071 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) = 7.178 | 7.178 | 7.178 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 -13990.877 -13990.877 43.313548 109.53148 9.0336258 -10201.379 -10201.379 251.17557 -30969.957 114.6436 2.2098039 7439.9302 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3480 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 | | 1.907e-06 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11281 ave 11281 max 11281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 273303 ave 273303 max 273303 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546606 ave 546606 max 546606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546606 Ave neighs/atom = 157.071 Neighbor list builds = 0 Dangerous builds = 0 3480 -13990.8771875655 eV 2.20980385495556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18