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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -44.275 0) to (22.1357 44.275 3.63909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.18784 4.18784 3.63909 Created 297 atoms create_atoms CPU = 0.000209093 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.18784 4.18784 3.63909 Created 297 atoms create_atoms CPU = 9.10759e-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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 23 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 587 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.918 | 4.918 | 4.918 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1910.7914 0 -1910.7914 1215.8415 21 0 -1918.1701 0 -1918.1701 -5042.778 Loop time of 0.0667839 on 1 procs for 21 steps with 587 atoms 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1910.79139947 -1918.16845495 -1918.1701272 Force two-norm initial, final = 11.9974 0.103181 Force max component initial, final = 3.80327 0.0134036 Final line search alpha, max atom move = 1 0.0134036 Iterations, force evaluations = 21 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065401 | 0.065401 | 0.065401 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005195 | | | 0.78 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5338 ave 5338 max 5338 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: 102558 ave 102558 max 102558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102558 Ave neighs/atom = 174.716 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.918 | 4.918 | 4.918 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -1918.1701 0 -1918.1701 -5042.778 7133.0441 25 0 -1918.2114 0 -1918.2114 -762.19931 7112.506 Loop time of 0.011853 on 1 procs for 4 steps with 587 atoms 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1918.1701272 -1918.20980227 -1918.21138132 Force two-norm initial, final = 28.7492 0.777751 Force max component initial, final = 25.1098 0.568783 Final line search alpha, max atom move = 0.000484858 0.000275779 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011274 | 0.011274 | 0.011274 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004339 | | | 3.66 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5338 ave 5338 max 5338 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: 103008 ave 103008 max 103008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103008 Ave neighs/atom = 175.482 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1918.2114 0 -1918.2114 -762.19931 Loop time of 9.53674e-07 on 1 procs for 0 steps with 587 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: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5338 ave 5338 max 5338 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: 103054 ave 103054 max 103054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103054 Ave neighs/atom = 175.56 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) = 5.056 | 5.056 | 5.056 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 -1918.2114 -1918.2114 22.156623 88.550098 3.6251839 -762.19931 -762.19931 128.24624 -2530.8917 116.04749 2.2239092 217.03701 Loop time of 9.53674e-07 on 1 procs for 0 steps with 587 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: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5338 ave 5338 max 5338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51527 ave 51527 max 51527 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103054 ave 103054 max 103054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103054 Ave neighs/atom = 175.56 Neighbor list builds = 0 Dangerous builds = 0 587 -1918.21138132298 eV 2.22390919636938 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00