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 -63.388573 0.0000000) to (44.820000 63.388573 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0866667 5.8689863 4.9800000 Created 1298 atoms create_atoms CPU = 0.001 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0866667 5.8689863 4.9800000 Created 1298 atoms create_atoms CPU = 0.001 seconds 1298 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 = 15 43 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 16 atoms, new total = 2580 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 = 15 43 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) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11356.106 0 -11356.106 11790.586 105 0 -11448.784 0 -11448.784 -1673.4479 Loop time of 8.19258 on 1 procs for 105 steps with 2580 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 = -11356.1060183541 -11448.7731781142 -11448.7844772 Force two-norm initial, final = 101.93147 0.38465771 Force max component initial, final = 22.933319 0.081214330 Final line search alpha, max atom move = 1.0000000 0.081214330 Iterations, force evaluations = 105 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1554 | 8.1554 | 8.1554 | 0.0 | 99.55 Neigh | 0.013406 | 0.013406 | 0.013406 | 0.0 | 0.16 Comm | 0.013455 | 0.013455 | 0.013455 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01036 | | | 0.13 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929.00 ave 9929 max 9929 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: 200776.0 ave 200776 max 200776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200776 Ave neighs/atom = 77.820155 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -11448.784 0 -11448.784 -1673.4479 28297.116 106 0 -11448.787 0 -11448.787 -1020.0225 28287.175 Loop time of 0.124047 on 1 procs for 1 steps with 2580 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 = -11448.7844772001 -11448.7844772001 -11448.7869742126 Force two-norm initial, final = 19.961970 0.43801018 Force max component initial, final = 15.068921 0.18416351 Final line search alpha, max atom move = 6.6361753e-05 1.2221413e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1234 | 0.1234 | 0.1234 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001701 | 0.0001701 | 0.0001701 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000475 | | | 0.38 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929.00 ave 9929 max 9929 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: 200728.0 ave 200728 max 200728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200728 Ave neighs/atom = 77.801550 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 = 15 43 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) = 5.846 | 5.846 | 5.846 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11448.787 0 -11448.787 -1020.0225 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2580 atoms 100.0% 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 | | 2e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929.00 ave 9929 max 9929 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: 200744.0 ave 200744 max 200744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200744 Ave neighs/atom = 77.807752 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) = 5.846 | 5.846 | 5.846 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 -11448.787 -11448.787 44.811573 126.77715 4.9791868 -1020.0225 -1020.0225 -10.429001 -3055.2269 5.5884014 2.3392633 1256.9089 Loop time of 2.89999e-06 on 1 procs for 0 steps with 2580 atoms 172.4% 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 | | 2.9e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929.00 ave 9929 max 9929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100372.0 ave 100372 max 100372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200744.0 ave 200744 max 200744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200744 Ave neighs/atom = 77.807752 Neighbor list builds = 0 Dangerous builds = 0 2580 -11448.7869742126 eV 2.33926328501947 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08