LAMMPS (24 Jan 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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -43.8889 0) to (21.9427 43.8889 3.60735) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.15132 4.15132 3.60735 Created 298 atoms create_atoms CPU = 0.000348091 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.15132 4.15132 3.60735 Created 298 atoms create_atoms CPU = 0.000159979 secs 298 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 15 1 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 588 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.812 | 5.812 | 5.812 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2039.4434 0 -2039.4434 11558.678 22 0 -2064.6525 0 -2064.6525 -2905.7862 Loop time of 0.529933 on 1 procs for 22 steps with 588 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2039.44341908 -2064.6506821 -2064.65245931 Force two-norm initial, final = 33.5975 0.159477 Force max component initial, final = 9.90736 0.0264989 Final line search alpha, max atom move = 1 0.0264989 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52515 | 0.52515 | 0.52515 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037129 | 0.0037129 | 0.0037129 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001067 | | | 0.20 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11956 ave 11956 max 11956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366704 ave 366704 max 366704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366704 Ave neighs/atom = 623.646 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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) = 5.813 | 5.813 | 5.813 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2064.6525 0 -2064.6525 -2905.7862 6948.0548 26 0 -2064.6788 0 -2064.6788 -937.09636 6938.0561 Loop time of 0.0851851 on 1 procs for 4 steps with 588 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2064.65245931 -2064.67758227 -2064.67882766 Force two-norm initial, final = 15.4202 3.22026 Force max component initial, final = 15.4153 3.13334 Final line search alpha, max atom move = 0.00027391 0.000858252 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083316 | 0.083316 | 0.083316 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001296 | | | 1.52 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12044 ave 12044 max 12044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368464 ave 368464 max 368464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368464 Ave neighs/atom = 626.639 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.951 | 5.951 | 5.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2064.6788 0 -2064.6788 -937.09636 Loop time of 1.90735e-06 on 1 procs for 0 steps with 588 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12156 ave 12156 max 12156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368592 ave 368592 max 368592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368592 Ave neighs/atom = 626.857 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) = 5.951 | 5.951 | 5.951 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 -2064.6788 -2064.6788 21.8716 87.777894 3.6138665 -937.09636 -937.09636 163.79738 -3699.9615 724.87504 2.3050958 212.95409 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12156 ave 12156 max 12156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184296 ave 184296 max 184296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368592 ave 368592 max 368592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368592 Ave neighs/atom = 626.857 Neighbor list builds = 0 Dangerous builds = 0 588 -2064.67882765567 eV 2.30509576419256 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00