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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -34.604567 0.0000000) to (42.378259 34.604567 7.0144993) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0636686 4.2659634 4.6763329 Created 881 atoms create_atoms CPU = 0.003 seconds 881 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0636686 4.2659634 4.6763329 Created 881 atoms create_atoms CPU = 0.001 seconds 881 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 = 16 25 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 10 atoms, new total = 1752 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 = 16 25 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) = 5.050 | 5.050 | 5.050 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7190.9686 0 -7190.9686 49734.384 72 0 -7472.9626 0 -7472.9626 9008.1898 Loop time of 3.5841 on 1 procs for 72 steps with 1752 atoms 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7190.9686471118 -7472.95706903308 -7472.96262725176 Force two-norm initial, final = 223.44258 0.25742271 Force max component initial, final = 26.155529 0.087566625 Final line search alpha, max atom move = 1.0000000 0.087566625 Iterations, force evaluations = 72 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5691 | 3.5691 | 3.5691 | 0.0 | 99.58 Neigh | 0.0046658 | 0.0046658 | 0.0046658 | 0.0 | 0.13 Comm | 0.0046551 | 0.0046551 | 0.0046551 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005706 | | | 0.16 Nlocal: 1752.00 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5096.00 ave 5096 max 5096 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: 102256.0 ave 102256 max 102256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102256 Ave neighs/atom = 58.365297 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.050 | 5.050 | 5.050 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -7472.9626 0 -7472.9626 9008.1898 20573.264 76 0 -7473.0925 0 -7473.0925 4307.4108 20628.11 Loop time of 0.149158 on 1 procs for 4 steps with 1752 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 = -7472.96262725177 -7473.09241151226 -7473.09252860819 Force two-norm initial, final = 105.57471 0.35200655 Force max component initial, final = 98.793581 0.079598507 Final line search alpha, max atom move = 0.00031620679 2.5169588e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14793 | 0.14793 | 0.14793 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002381 | 0.0002381 | 0.0002381 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009853 | | | 0.66 Nlocal: 1752.00 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5114.00 ave 5114 max 5114 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: 102328.0 ave 102328 max 102328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102328 Ave neighs/atom = 58.406393 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 = 16 25 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) = 5.188 | 5.188 | 5.188 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7473.0925 0 -7473.0925 4307.4108 Loop time of 1.8999e-06 on 1 procs for 0 steps with 1752 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 1752.00 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5105.00 ave 5105 max 5105 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: 102288.0 ave 102288 max 102288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102288 Ave neighs/atom = 58.383562 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) = 5.188 | 5.188 | 5.188 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 -7473.0925 -7473.0925 42.489221 69.209134 7.0148318 4307.4108 4307.4108 -0.40049352 12920.256 2.377188 2.2767209 1743.9999 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1752 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: 1752.00 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5105.00 ave 5105 max 5105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51144.0 ave 51144 max 51144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102288.0 ave 102288 max 102288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102288 Ave neighs/atom = 58.383562 Neighbor list builds = 0 Dangerous builds = 0 1752 -7473.09252860819 eV 2.27672093115922 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03