LAMMPS (24 Dec 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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -51.580414 0.0000000) to (36.470307 51.580414 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7208325 4.5508944 5.1068645 Created 819 atoms create_atoms CPU = 0.001 seconds 819 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7208325 4.5508944 5.1068645 Created 819 atoms create_atoms CPU = 0.001 seconds 819 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1616 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.515 | 5.515 | 5.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6789.1479 0 -6789.1479 2492.5768 424 0 -6855.9423 0 -6855.9423 -11152.894 Loop time of 54.0825 on 1 procs for 424 steps with 1616 atoms 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6789.14786514193 -6855.93599170811 -6855.94232392273 Force two-norm initial, final = 41.340641 0.24018135 Force max component initial, final = 6.8437515 0.047531946 Final line search alpha, max atom move = 0.69991810 0.033268470 Iterations, force evaluations = 424 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.921 | 53.921 | 53.921 | 0.0 | 99.70 Neigh | 0.089049 | 0.089049 | 0.089049 | 0.0 | 0.16 Comm | 0.042041 | 0.042041 | 0.042041 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03069 | | | 0.06 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7486.00 ave 7486 max 7486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184842.0 ave 184842 max 184842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184842 Ave neighs/atom = 114.38243 Neighbor list builds = 12 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press Volume 424 0 -6855.9423 0 -6855.9423 -11152.894 19213.593 434 0 -6857.949 0 -6857.949 10446.857 18967.654 Loop time of 1.0596 on 1 procs for 10 steps with 1616 atoms 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6855.94232392272 -6857.94652841564 -6857.94901177417 Force two-norm initial, final = 409.25970 0.66727276 Force max component initial, final = 342.30054 0.37814194 Final line search alpha, max atom move = 8.2181149e-05 3.1076139e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000558 | 0.000558 | 0.000558 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002133 | | | 0.20 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7497.00 ave 7497 max 7497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184880.0 ave 184880 max 184880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184880 Ave neighs/atom = 114.40594 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.274 | 5.274 | 5.274 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6857.949 0 -6857.949 10446.857 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1616 atoms 120.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7577.00 ave 7577 max 7577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188100.0 ave 188100 max 188100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188100 Ave neighs/atom = 116.39851 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) = 5.274 | 5.274 | 5.274 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 -6857.949 -6857.949 36.335101 103.16083 5.0602553 10446.857 10446.857 -14.20698 31386.426 -31.649705 2.3451697 2618.3792 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1616 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7577.00 ave 7577 max 7577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94050.0 ave 94050 max 94050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188100.0 ave 188100 max 188100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188100 Ave neighs/atom = 116.39851 Neighbor list builds = 0 Dangerous builds = 0 1616 -6857.94901177417 eV 2.34516972829606 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:55