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 -51.548696 0.0000000) to (36.448407 51.548696 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9497837 4.7727622 4.0498230 Created 649 atoms create_atoms CPU = 0.001 seconds 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9497837 4.7727622 4.0498230 Created 649 atoms create_atoms CPU = 0.001 seconds 649 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 = 13 35 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 6 atoms, new total = 1292 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 = 13 35 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) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5459.3648 0 -5459.3648 15942.954 22 0 -5527.7625 0 -5527.7625 -1546.0779 Loop time of 0.841769 on 1 procs for 22 steps with 1292 atoms 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5459.36476045325 -5527.75694013737 -5527.76245395182 Force two-norm initial, final = 103.04998 0.25733320 Force max component initial, final = 24.460204 0.063749119 Final line search alpha, max atom move = 0.75662951 0.048234465 Iterations, force evaluations = 22 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83596 | 0.83596 | 0.83596 | 0.0 | 99.31 Neigh | 0.0031879 | 0.0031879 | 0.0031879 | 0.0 | 0.38 Comm | 0.0013489 | 0.0013489 | 0.0013489 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001277 | | | 0.15 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 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: 83010.0 ave 83010 max 83010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83010 Ave neighs/atom = 64.249226 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -5527.7625 0 -5527.7625 -1546.0779 15218.165 24 0 -5527.7811 0 -5527.7811 -735.57912 15210.975 Loop time of 0.0894368 on 1 procs for 2 steps with 1292 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5527.7624539518 -5527.77984231695 -5527.78112308127 Force two-norm initial, final = 29.471671 2.7125061 Force max component initial, final = 28.306380 2.6383890 Final line search alpha, max atom move = 0.00012115979 0.00031966666 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088825 | 0.088825 | 0.088825 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001331 | 0.0001331 | 0.0001331 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004786 | | | 0.54 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 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: 83044.0 ave 83044 max 83044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83044 Ave neighs/atom = 64.275542 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 = 13 35 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) = 4.780 | 4.780 | 4.780 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5527.7811 0 -5527.7811 -735.57912 Loop time of 1.90013e-06 on 1 procs for 0 steps with 1292 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: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 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: 83050.0 ave 83050 max 83050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83050 Ave neighs/atom = 64.280186 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) = 4.780 | 4.780 | 4.780 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 -5527.7811 -5527.7811 36.469866 103.09739 4.0455279 -735.57912 -735.57912 -60.358424 -1868.7714 -277.60756 2.2964953 498.27754 Loop time of 2.2999e-06 on 1 procs for 0 steps with 1292 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: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41525.0 ave 41525 max 41525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83050.0 ave 83050 max 83050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83050 Ave neighs/atom = 64.280186 Neighbor list builds = 0 Dangerous builds = 0 1292 -5527.78112308127 eV 2.29649527707484 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01