LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -43.6361 0) to (53.4387 43.6361 8.84523) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12426 5.37935 5.89682 Created 1757 atoms create_atoms CPU = 0.00536203 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12426 5.37935 5.89682 Created 1757 atoms create_atoms CPU = 0.00275898 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 11 17 2 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 82 atoms, new total = 3432 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 14.17 | 14.17 | 14.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14031.593 0 -14031.593 -2859.857 83 0 -14187.71 0 -14187.71 -27916.76 Loop time of 6.11463 on 1 procs for 83 steps with 3432 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 = -14031.5930046 -14187.6958932 -14187.7095617 Force two-norm initial, final = 40.4054 0.496308 Force max component initial, final = 4.14868 0.0541094 Final line search alpha, max atom move = 1 0.0541094 Iterations, force evaluations = 83 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0314 | 6.0314 | 6.0314 | 0.0 | 98.64 Neigh | 0.041324 | 0.041324 | 0.041324 | 0.0 | 0.68 Comm | 0.02471 | 0.02471 | 0.02471 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01716 | | | 0.28 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16132 ave 16132 max 16132 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: 1.29089e+06 ave 1.29089e+06 max 1.29089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1290888 Ave neighs/atom = 376.133 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.17 | 14.17 | 14.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -14187.71 0 -14187.71 -27916.76 41251.608 96 0 -14194.497 0 -14194.497 -2522.3576 40613.871 Loop time of 0.641391 on 1 procs for 13 steps with 3432 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 = -14187.7095617 -14194.4969779 -14194.4974887 Force two-norm initial, final = 1108.53 1.18538 Force max component initial, final = 962.884 0.133178 Final line search alpha, max atom move = 0.00010302 1.37201e-05 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63042 | 0.63042 | 0.63042 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023074 | 0.0023074 | 0.0023074 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008662 | | | 1.35 Nlocal: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16102 ave 16102 max 16102 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: 1.29129e+06 ave 1.29129e+06 max 1.29129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1291288 Ave neighs/atom = 376.249 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 13.69 | 13.69 | 13.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14194.497 0 -14194.497 -2522.3576 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3432 atoms 157.3% 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: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16311 ave 16311 max 16311 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: 1.29792e+06 ave 1.29792e+06 max 1.29792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1297922 Ave neighs/atom = 378.182 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) = 13.69 | 13.69 | 13.69 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 -14194.497 -14194.497 52.812758 87.27221 8.8116971 -2522.3576 -2522.3576 -4.4624687 -7557.3766 -5.2338396 2.3459426 1807.7364 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3432 atoms 314.6% 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: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16311 ave 16311 max 16311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648961 ave 648961 max 648961 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.29792e+06 ave 1.29792e+06 max 1.29792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1297922 Ave neighs/atom = 378.182 Neighbor list builds = 0 Dangerous builds = 0 3432 -14194.4974887224 eV 2.34594263750976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07