LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -62.8801 0) to (62.876 62.8801 4.0502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95703 4.95703 4.0502 Created 965 atoms create_atoms CPU = 0.000252008 secs 965 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95703 4.95703 4.0502 Created 965 atoms create_atoms CPU = 0.000144005 secs 965 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 15 30 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1904 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.614 | 5.614 | 5.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6792.1252 0 -6792.1252 -1961.3057 286 0 -6805.2807 0 -6805.2807 -3833.019 Loop time of 3.66747 on 1 procs for 286 steps with 1904 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6792.125216 -6805.28074108 -6805.28074108 Force two-norm initial, final = 10.5779 0.00507711 Force max component initial, final = 2.08898 0.00156293 Final line search alpha, max atom move = 0.000244141 3.81575e-07 Iterations, force evaluations = 286 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5915 | 3.5915 | 3.5915 | 0.0 | 97.93 Neigh | 0.012506 | 0.012506 | 0.012506 | 0.0 | 0.34 Comm | 0.039788 | 0.039788 | 0.039788 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02363 | | | 0.64 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11746 ave 11746 max 11746 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: 265560 ave 265560 max 265560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265560 Ave neighs/atom = 139.475 Neighbor list builds = 2 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 : 286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.614 | 5.614 | 5.614 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286 0 -6805.2807 0 -6805.2807 -3833.019 32026.118 291 0 -6805.463 0 -6805.463 -592.37752 31890.157 Loop time of 0.211179 on 1 procs for 5 steps with 1904 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6805.28074108 -6805.46300877 -6805.46300877 Force two-norm initial, final = 103.115 0.158447 Force max component initial, final = 84.6387 0.118207 Final line search alpha, max atom move = 2.5817e-07 3.05176e-08 Iterations, force evaluations = 5 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20253 | 0.20253 | 0.20253 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021639 | 0.0021639 | 0.0021639 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006488 | | | 3.07 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11746 ave 11746 max 11746 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: 265694 ave 265694 max 265694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265694 Ave neighs/atom = 139.545 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.752 | 5.752 | 5.752 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6805.463 0 -6805.463 -592.37752 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11756 ave 11756 max 11756 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: 265744 ave 265744 max 265744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265744 Ave neighs/atom = 139.571 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.752 | 5.752 | 5.752 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 -6805.463 -6805.463 62.832586 125.76011 4.0357923 -592.37752 -592.37752 3.2097632 -1786.26 5.9176738 2.4926227 1071.6577 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11756 ave 11756 max 11756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132872 ave 132872 max 132872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265744 ave 265744 max 265744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265744 Ave neighs/atom = 139.571 Neighbor list builds = 0 Dangerous builds = 0 1904 -6805.46300876553 eV 2.49262268156575 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03