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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -70.6323 0) to (40.7775 70.6323 6.1014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47758 5.62219 6.1014 Created 1610 atoms create_atoms CPU = 0.00285101 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47758 5.62219 6.1014 Created 1610 atoms create_atoms CPU = 0.0026989 secs 1610 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 25 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 16.95 | 16.95 | 16.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13352.054 0 -13352.054 3421.3083 90 0 -13459.21 0 -13459.21 -10661.112 Loop time of 16.3219 on 1 procs for 90 steps with 3188 atoms 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13352.0544671 -13459.1975524 -13459.2098943 Force two-norm initial, final = 72.1512 0.48781 Force max component initial, final = 18.6699 0.106551 Final line search alpha, max atom move = 0.703378 0.0749453 Iterations, force evaluations = 90 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.948 | 15.948 | 15.948 | 0.0 | 97.71 Neigh | 0.27833 | 0.27833 | 0.27833 | 0.0 | 1.71 Comm | 0.062748 | 0.062748 | 0.062748 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03292 | | | 0.20 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25314 ave 25314 max 25314 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: 1.97755e+06 ave 1.97755e+06 max 1.97755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1977552 Ave neighs/atom = 620.311 Neighbor list builds = 3 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.95 | 16.95 | 16.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -13459.21 0 -13459.21 -10661.112 35146.608 94 0 -13459.661 0 -13459.661 -3636.408 35011.316 Loop time of 0.450157 on 1 procs for 4 steps with 3188 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13459.2098943 -13459.658799 -13459.6608636 Force two-norm initial, final = 284.443 3.26184 Force max component initial, final = 258.465 2.99098 Final line search alpha, max atom move = 6.06976e-05 0.000181545 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44463 | 0.44463 | 0.44463 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004323 | | | 0.96 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25223 ave 25223 max 25223 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: 1.97828e+06 ave 1.97828e+06 max 1.97828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1978284 Ave neighs/atom = 620.541 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 16.46 | 16.46 | 16.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13459.661 0 -13459.661 -3636.408 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25251 ave 25251 max 25251 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: 1.98126e+06 ave 1.98126e+06 max 1.98126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1981260 Ave neighs/atom = 621.474 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) = 16.46 | 16.46 | 16.46 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 -13459.661 -13459.661 40.651806 141.26457 6.0967072 -3636.408 -3636.408 -136.45021 -10719.353 -53.420455 2.2631468 1240.0582 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3188 atoms 209.7% 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25251 ave 25251 max 25251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 990630 ave 990630 max 990630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.98126e+06 ave 1.98126e+06 max 1.98126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1981260 Ave neighs/atom = 621.474 Neighbor list builds = 0 Dangerous builds = 0 3188 -13459.6608635559 eV 2.26314676084566 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17