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 -40.766578 0.0000000) to (28.823834 40.766578 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5926842 6.0840383 4.9800000 Created 538 atoms create_atoms CPU = 0.002 seconds 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5926842 6.0840383 4.9800000 Created 538 atoms create_atoms CPU = 0.001 seconds 538 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 24 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1060 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.014 | 5.014 | 5.014 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4680.7383 0 -4680.7383 1166.2073 93 0 -4706.7868 0 -4706.7868 -16705.724 Loop time of 6.19444 on 1 procs for 93 steps with 1060 atoms 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4680.73831146185 -4706.7828660052 -4706.78675196726 Force two-norm initial, final = 26.870281 0.22585534 Force max component initial, final = 7.7854376 0.034205540 Final line search alpha, max atom move = 0.99840089 0.034150841 Iterations, force evaluations = 93 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1756 | 6.1756 | 6.1756 | 0.0 | 99.70 Neigh | 0.0074539 | 0.0074539 | 0.0074539 | 0.0 | 0.12 Comm | 0.006926 | 0.006926 | 0.006926 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004475 | | | 0.07 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252.00 ave 6252 max 6252 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: 141876.0 ave 141876 max 141876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141876 Ave neighs/atom = 133.84528 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.014 | 5.014 | 5.014 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4706.7868 0 -4706.7868 -16705.724 11703.489 102 0 -4707.4402 0 -4707.4402 -2684.107 11612.574 Loop time of 0.368161 on 1 procs for 9 steps with 1060 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 = -4706.78675196728 -4707.43998095539 -4707.44019650104 Force two-norm initial, final = 185.02844 0.30359471 Force max component initial, final = 169.05506 0.050916896 Final line search alpha, max atom move = 0.00027687279 1.4097503e-05 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36626 | 0.36626 | 0.36626 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004074 | 0.0004074 | 0.0004074 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001494 | | | 0.41 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268.00 ave 6268 max 6268 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: 142012.0 ave 142012 max 142012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142012 Ave neighs/atom = 133.97358 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.152 | 5.152 | 5.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4707.4402 0 -4707.4402 -2684.107 Loop time of 2.1e-06 on 1 procs for 0 steps with 1060 atoms 142.9% 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: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324.00 ave 6324 max 6324 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: 142388.0 ave 142388 max 142388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142388 Ave neighs/atom = 134.32830 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) = 5.152 | 5.152 | 5.152 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 -4707.4402 -4707.4402 28.605904 81.533156 4.9789591 -2684.107 -2684.107 2.7664023 -8052.0785 -3.0088059 2.3323762 645.83116 Loop time of 2.3e-06 on 1 procs for 0 steps with 1060 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324.00 ave 6324 max 6324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194.0 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142388.0 ave 142388 max 142388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142388 Ave neighs/atom = 134.32830 Neighbor list builds = 0 Dangerous builds = 0 1060 -4707.44019650104 eV 2.33237617720145 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06