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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -40.363220 0.0000000) to (17.476242 40.363220 6.1787847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8254141 5.0449566 6.1787847 Created 396 atoms create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8254141 5.0449566 6.1787847 Created 396 atoms create_atoms CPU = 0.030 seconds 396 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 29 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 752 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.504 | 4.504 | 4.504 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3146.4083 0 -3146.4083 -10378.585 127 0 -3175.6979 0 -3175.6979 20285.335 Loop time of 2.7359 on 1 procs for 127 steps with 752 atoms 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3146.40825343208 -3175.69635664321 -3175.69786868261 Force two-norm initial, final = 13.025929 0.33766549 Force max component initial, final = 2.5540607 0.054709391 Final line search alpha, max atom move = 1.0000000 0.054709391 Iterations, force evaluations = 127 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7242 | 2.7242 | 2.7242 | 0.0 | 99.57 Neigh | 0.0018324 | 0.0018324 | 0.0018324 | 0.0 | 0.07 Comm | 0.0048624 | 0.0048624 | 0.0048624 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005011 | | | 0.18 Nlocal: 752.000 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3055.00 ave 3055 max 3055 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: 44400.0 ave 44400 max 44400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44400 Ave neighs/atom = 59.042553 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 : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127 0 -3175.6979 0 -3175.6979 20285.335 8716.9974 137 0 -3176.6243 0 -3176.6243 -6226.6962 8798.0443 Loop time of 0.135074 on 1 procs for 10 steps with 752 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3175.69786868261 -3176.62417632183 -3176.62434163844 Force two-norm initial, final = 235.54086 2.0891763 Force max component initial, final = 203.42412 1.0341486 Final line search alpha, max atom move = 0.00055137902 0.00057020785 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13366 | 0.13366 | 0.13366 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002628 | 0.0002628 | 0.0002628 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001151 | | | 0.85 Nlocal: 752.000 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278.00 ave 3278 max 3278 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: 44400.0 ave 44400 max 44400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44400 Ave neighs/atom = 59.042553 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.644 | 4.644 | 4.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3176.6243 0 -3176.6243 -6226.6962 Loop time of 2.20002e-06 on 1 procs for 0 steps with 752 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 752.000 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191.00 ave 3191 max 3191 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: 43144.0 ave 43144 max 43144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43144 Ave neighs/atom = 57.372340 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) = 4.644 | 4.644 | 4.644 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 -3176.6243 -3176.6243 17.482003 80.72644 6.2341773 -6226.6962 -6226.6962 -130.66494 -18359.411 -190.01297 2.4175532 649.08873 Loop time of 2.40002e-06 on 1 procs for 0 steps with 752 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: 752.000 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21572.0 ave 21572 max 21572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43144.0 ave 43144 max 43144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43144 Ave neighs/atom = 57.372340 Neighbor list builds = 0 Dangerous builds = 0 752 -3176.62434163844 eV 2.41755315743877 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03