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 = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 -58.972734 0.0000000) to (29.484342 58.972734 4.0499858) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0067750 5.0067750 4.0499858 Created 426 atoms create_atoms CPU = 0.000 seconds 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0067750 5.0067750 4.0499858 Created 426 atoms create_atoms CPU = 0.000 seconds 426 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 = 10 40 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 12 atoms, new total = 840 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 = 10 40 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2797.3783 0 -2797.3783 1761.5809 29 0 -2807.8837 0 -2807.8837 -1606.1487 Loop time of 0.572637 on 1 procs for 29 steps with 840 atoms 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2797.37834949249 -2807.88351052966 -2807.88372313042 Force two-norm initial, final = 14.309931 0.58580403 Force max component initial, final = 3.6676662 0.18840038 Final line search alpha, max atom move = 0.021935762 0.0041327059 Iterations, force evaluations = 29 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56803 | 0.56803 | 0.56803 | 0.0 | 99.20 Neigh | 0.0017487 | 0.0017487 | 0.0017487 | 0.0 | 0.31 Comm | 0.0016064 | 0.0016064 | 0.0016064 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00125 | | | 0.22 Nlocal: 840.000 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4372.00 ave 4372 max 4372 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: 45000.0 ave 45000 max 45000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45000 Ave neighs/atom = 53.571429 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -2807.8837 0 -2807.8837 -1606.1487 14084.006 34 0 -2807.949 0 -2807.949 1191.9094 14023.89 Loop time of 0.112301 on 1 procs for 5 steps with 840 atoms 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2807.88372313042 -2807.94866308055 -2807.94903535568 Force two-norm initial, final = 37.906209 0.68293773 Force max component initial, final = 31.303673 0.22136708 Final line search alpha, max atom move = 0.00032349307 7.1610718e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11144 | 0.11144 | 0.11144 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001813 | 0.0001813 | 0.0001813 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006843 | | | 0.61 Nlocal: 840.000 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368.00 ave 4368 max 4368 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: 44984.0 ave 44984 max 44984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44984 Ave neighs/atom = 53.552381 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 = 10 40 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) = 4.681 | 4.681 | 4.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2807.949 0 -2807.949 1191.9094 Loop time of 2.20002e-06 on 1 procs for 0 steps with 840 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: 840.000 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368.00 ave 4368 max 4368 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: 44984.0 ave 44984 max 44984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44984 Ave neighs/atom = 53.552381 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) = 4.681 | 4.681 | 4.681 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 -2807.949 -2807.949 29.475473 117.94547 4.0339122 1191.9094 1191.9094 5.4309994 3548.703 21.594346 2.5704742 400.89795 Loop time of 2.30013e-06 on 1 procs for 0 steps with 840 atoms 217.4% 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: 840.000 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368.00 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22492.0 ave 22492 max 22492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44984.0 ave 44984 max 44984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44984 Ave neighs/atom = 53.552381 Neighbor list builds = 0 Dangerous builds = 0 840 -2807.94903535568 eV 2.57047423492629 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00