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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -39.373878 0.0000000) to (7.8740714 39.373878 3.5213918) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7244428 4.7244428 3.5213918 Created 102 atoms create_atoms CPU = 0.000 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7244428 4.7244428 3.5213918 Created 102 atoms create_atoms CPU = 0.000 seconds 102 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 = 3 27 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 198 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 = 3 27 2 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -868.68914 0 -868.68914 14164.151 63 0 -876.23144 0 -876.23144 -2301.1594 Loop time of 0.426751 on 1 procs for 63 steps with 198 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -868.689138273775 -876.230849276694 -876.231442994996 Force two-norm initial, final = 19.546805 0.077020801 Force max component initial, final = 10.283276 0.023039821 Final line search alpha, max atom move = 1.0000000 0.023039821 Iterations, force evaluations = 63 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42363 | 0.42363 | 0.42363 | 0.0 | 99.27 Neigh | 0.000604 | 0.000604 | 0.000604 | 0.0 | 0.14 Comm | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008237 | | | 0.19 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2377.00 ave 2377 max 2377 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: 15364.0 ave 15364 max 15364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15364 Ave neighs/atom = 77.595960 Neighbor list builds = 1 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -876.23144 0 -876.23144 -2301.1594 2183.4934 65 0 -876.23917 0 -876.23917 2031.8542 2178.3562 Loop time of 0.0130661 on 1 procs for 2 steps with 198 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 = -876.231442994996 -876.23891583781 -876.239169231805 Force two-norm initial, final = 9.4305444 0.58301533 Force max component initial, final = 6.8616580 0.54175399 Final line search alpha, max atom move = 0.00067876602 0.00036772420 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012869 | 0.012869 | 0.012869 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000148 | | | 1.13 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2385.00 ave 2385 max 2385 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: 15340.0 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 77.474747 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 = 3 27 2 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -876.23917 0 -876.23917 2031.8542 Loop time of 1.6e-06 on 1 procs for 0 steps with 198 atoms 125.0% 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 | | 1.6e-06 | | |100.00 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2389.00 ave 2389 max 2389 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: 15340.0 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 77.474747 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) = 4.544 | 4.544 | 4.544 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 -876.23917 -876.23917 7.8657986 78.747757 3.5168016 2031.8542 2031.8542 398.04032 5836.6405 -139.11825 2.2707028 120.46312 Loop time of 1.8e-06 on 1 procs for 0 steps with 198 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2389.00 ave 2389 max 2389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7670.00 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15340.0 ave 15340 max 15340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15340 Ave neighs/atom = 77.474747 Neighbor list builds = 0 Dangerous builds = 0 198 -876.239169231805 eV 2.27070282486285 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00