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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -49.32 0) to (24.6586 49.32 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.99869 3.99869 2.8665 Created 297 atoms create_atoms CPU = 0.000162125 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.99869 3.99869 2.8665 Created 297 atoms create_atoms CPU = 6.79493e-05 secs 297 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 = 7 26 1 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 6 atoms, new total = 588 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 = 7 26 1 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) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -719.40878 0 -719.40878 2049453.3 64 0 -2506.8146 0 -2506.8146 -6710.7819 Loop time of 0.279813 on 1 procs for 64 steps with 588 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -719.408782758 -2506.8129764 -2506.81459799 Force two-norm initial, final = 11928.7 0.196793 Force max component initial, final = 3709.35 0.0865282 Final line search alpha, max atom move = 1 0.0865282 Iterations, force evaluations = 64 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27019 | 0.27019 | 0.27019 | 0.0 | 96.56 Neigh | 0.0023842 | 0.0023842 | 0.0023842 | 0.0 | 0.85 Comm | 0.0050418 | 0.0050418 | 0.0050418 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002199 | | | 0.79 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6617 ave 6617 max 6617 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: 97760 ave 97760 max 97760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97760 Ave neighs/atom = 166.259 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -2506.8146 0 -2506.8146 -6710.7819 6972.2477 67 0 -2506.8693 0 -2506.8693 -589.58257 6947.9529 Loop time of 0.0144129 on 1 procs for 3 steps with 588 atoms 138.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2506.81459799 -2506.86742073 -2506.86926947 Force two-norm initial, final = 42.8394 0.227544 Force max component initial, final = 32.4885 0.102143 Final line search alpha, max atom move = 0.000301911 3.0838e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013558 | 0.013558 | 0.013558 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006278 | | | 4.36 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6598 ave 6598 max 6598 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: 97836 ave 97836 max 97836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97836 Ave neighs/atom = 166.388 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 = 7 26 1 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) = 4.676 | 4.676 | 4.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2506.8693 0 -2506.8693 -589.58257 Loop time of 1.19209e-06 on 1 procs for 0 steps with 588 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 | | 1.192e-06 | | |100.00 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6605 ave 6605 max 6605 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: 97868 ave 97868 max 97868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97868 Ave neighs/atom = 166.442 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) = 4.676 | 4.676 | 4.676 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 -2506.8693 -2506.8693 24.636299 98.639996 2.8590934 -589.58257 -589.58257 -3.6791873 -1764.049 -1.0195062 2.3306277 215.1645 Loop time of 1.19209e-06 on 1 procs for 0 steps with 588 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 | | 1.192e-06 | | |100.00 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6605 ave 6605 max 6605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48934 ave 48934 max 48934 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97868 ave 97868 max 97868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97868 Ave neighs/atom = 166.442 Neighbor list builds = 0 Dangerous builds = 0 588 -2506.8692694673 eV 2.33062771191354 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00