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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -35.108759 0.0000000) to (35.105457 35.108759 3.3024436) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6600164 4.6600164 3.3024436 Created 227 atoms create_atoms CPU = 0.000 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6600164 4.6600164 3.3024436 Created 227 atoms create_atoms CPU = 0.000 seconds 227 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 22 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 450 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3275.8173 0 -3275.8173 22871.844 31 0 -3348.0371 0 -3348.0371 -3557.7724 Loop time of 0.830512 on 1 procs for 31 steps with 450 atoms 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3275.81733084958 -3348.03411682323 -3348.03713681108 Force two-norm initial, final = 98.263939 0.19981043 Force max component initial, final = 30.759063 0.029370401 Final line search alpha, max atom move = 1.0000000 0.029370401 Iterations, force evaluations = 31 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82824 | 0.82824 | 0.82824 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013761 | 0.0013761 | 0.0013761 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008975 | | | 0.11 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3235.00 ave 3235 max 3235 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: 26360.0 ave 26360 max 26360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26360 Ave neighs/atom = 58.577778 Neighbor list builds = 0 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -3348.0371 0 -3348.0371 -3557.7724 8140.5829 37 0 -3348.1601 0 -3348.1601 1156.7879 8120.6432 Loop time of 0.116701 on 1 procs for 6 steps with 450 atoms 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3348.03713681108 -3348.16013644762 -3348.16014080849 Force two-norm initial, final = 49.924622 0.34023528 Force max component initial, final = 49.725714 0.19507207 Final line search alpha, max atom move = 0.0067255917 0.0013119751 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1159 | 0.1159 | 0.1159 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017 | 0.00017 | 0.00017 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006269 | | | 0.54 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3255.00 ave 3255 max 3255 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: 26942.0 ave 26942 max 26942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26942 Ave neighs/atom = 59.871111 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.590 | 4.590 | 4.590 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3348.1601 0 -3348.1601 1156.7879 Loop time of 2.29996e-06 on 1 procs for 0 steps with 450 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259.00 ave 3259 max 3259 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: 27796.0 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 61.768889 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) = 4.590 | 4.590 | 4.590 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 -3348.1601 -3348.1601 35.185372 70.217518 3.2868721 1156.7879 1156.7879 38.574699 3399.6192 32.169707 2.6608514 182.47379 Loop time of 2.19996e-06 on 1 procs for 0 steps with 450 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259.00 ave 3259 max 3259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13898.0 ave 13898 max 13898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27796.0 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 61.768889 Neighbor list builds = 0 Dangerous builds = 0 450 -3348.16014080849 eV 2.66085136500426 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01