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 = 2.8510000 2.8510000 2.8510000 Created orthogonal box = (0.0000000 -33.736338 0.0000000) to (41.314915 33.736338 6.9834953) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7217046 4.3371626 4.6556635 Created 842 atoms create_atoms CPU = 0.001 seconds 842 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7217046 4.3371626 4.6556635 Created 842 atoms create_atoms CPU = 0.000 seconds 842 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 ghost atom cutoff = 6 binsize = 3, bins = 14 23 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1676 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 ghost atom cutoff = 6 binsize = 3, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6988.9168 0 -6988.9168 33064.905 74 0 -7149.9598 0 -7149.9598 6237.5269 Loop time of 2.67209 on 1 procs for 74 steps with 1676 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6988.91684726828 -7149.95299175794 -7149.95979875747 Force two-norm initial, final = 190.42748 0.24958466 Force max component initial, final = 28.916799 0.088460856 Final line search alpha, max atom move = 1.0000000 0.088460856 Iterations, force evaluations = 74 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6535 | 2.6535 | 2.6535 | 0.0 | 99.31 Neigh | 0.0098793 | 0.0098793 | 0.0098793 | 0.0 | 0.37 Comm | 0.0041097 | 0.0041097 | 0.0041097 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004566 | | | 0.17 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 108754.0 ave 108754 max 108754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108754 Ave neighs/atom = 64.889021 Neighbor list builds = 2 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -7149.9598 0 -7149.9598 6237.5269 19467.387 76 0 -7149.9969 0 -7149.9969 3986.0616 19492.755 Loop time of 0.0819105 on 1 procs for 2 steps with 1676 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7149.95979875748 -7149.99273683123 -7149.99691345696 Force two-norm initial, final = 54.159100 2.3811792 Force max component initial, final = 53.398901 1.9251109 Final line search alpha, max atom move = 8.0154176e-05 0.00015430568 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081385 | 0.081385 | 0.081385 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001219 | 0.0001219 | 0.0001219 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004037 | | | 0.49 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5125.00 ave 5125 max 5125 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: 108714.0 ave 108714 max 108714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108714 Ave neighs/atom = 64.865155 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 ghost atom cutoff = 6 binsize = 3, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.234 | 5.234 | 5.234 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7149.9969 0 -7149.9969 3986.0616 Loop time of 1.9e-06 on 1 procs for 0 steps with 1676 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5125.00 ave 5125 max 5125 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: 108688.0 ave 108688 max 108688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108688 Ave neighs/atom = 64.849642 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) = 5.234 | 5.234 | 5.234 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 -7149.9969 -7149.9969 41.37479 67.472676 6.9824763 3986.0616 3986.0616 -113.40547 12229.799 -158.2084 2.2417852 1743.8154 Loop time of 2.1e-06 on 1 procs for 0 steps with 1676 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5125.00 ave 5125 max 5125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54344.0 ave 54344 max 54344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108688.0 ave 108688 max 108688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108688 Ave neighs/atom = 64.849642 Neighbor list builds = 0 Dangerous builds = 0 1676 -7149.99691345696 eV 2.2417851638174 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02