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 = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -53.1608 0) to (37.5879 53.1608 4.97863) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93493 6.06179 4.97863 Created 916 atoms create_atoms CPU = 0.00145102 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93493 6.06179 4.97863 Created 916 atoms create_atoms CPU = 0.00131011 secs 916 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 13 37 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 13 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10424.671 0 -10424.671 4948.6592 31 0 -10478.623 0 -10478.623 -2335.1875 Loop time of 17.3754 on 1 procs for 31 steps with 1816 atoms 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10424.6714346 -10478.6151578 -10478.6233567 Force two-norm initial, final = 44.0184 0.317857 Force max component initial, final = 8.34901 0.0503441 Final line search alpha, max atom move = 1 0.0503441 Iterations, force evaluations = 31 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.351 | 17.351 | 17.351 | 0.0 | 99.86 Neigh | 0.0035989 | 0.0035989 | 0.0035989 | 0.0 | 0.02 Comm | 0.0042865 | 0.0042865 | 0.0042865 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01619 | | | 0.09 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 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: 140840 ave 140840 max 140840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140840 Ave neighs/atom = 77.5551 Neighbor list builds = 1 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -10478.623 0 -10478.623 -2335.1875 19896.615 32 0 -10478.628 0 -10478.628 -1197.4222 19885.155 Loop time of 0.804536 on 1 procs for 1 steps with 1816 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 = -10478.6233567 -10478.6233567 -10478.628342 Force two-norm initial, final = 24.3574 0.854022 Force max component initial, final = 17.8559 0.596532 Final line search alpha, max atom move = 5.6004e-05 3.34082e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80388 | 0.80388 | 0.80388 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004888 | | | 0.06 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 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: 140816 ave 140816 max 140816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140816 Ave neighs/atom = 77.5419 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 13 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.296 | 5.296 | 5.296 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10478.628 0 -10478.628 -1197.4222 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 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: 140816 ave 140816 max 140816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140816 Ave neighs/atom = 77.5419 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) = 5.296 | 5.296 | 5.296 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 -10478.628 -10478.628 37.577442 106.32157 4.9771461 -1197.4222 -1197.4222 41.90371 -3586.1213 -48.04913 2.3137756 696.4695 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70408 ave 70408 max 70408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140816 ave 140816 max 140816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140816 Ave neighs/atom = 77.5419 Neighbor list builds = 0 Dangerous builds = 0 1816 -4422.62892040798 eV 2.31377555084782 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19