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 -49.8212 0) to (24.9088 49.8212 3.52264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.98542 3.98542 3.52264 Created 402 atoms create_atoms CPU = 0.000547171 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.98542 3.98542 3.52264 Created 402 atoms create_atoms CPU = 0.000304937 secs 402 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 = 5 17 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 800 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 = 5 17 1 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) = 6.647 | 6.647 | 6.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3300.7189 0 -3300.7189 33682.994 45 0 -3373.9595 0 -3373.9595 7120.4771 Loop time of 2.6046 on 1 procs for 45 steps with 800 atoms 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3300.7188743 -3373.9569392 -3373.95945058 Force two-norm initial, final = 74.9619 0.22545 Force max component initial, final = 15.7277 0.0414632 Final line search alpha, max atom move = 1 0.0414632 Iterations, force evaluations = 45 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5673 | 2.5673 | 2.5673 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034257 | 0.034257 | 0.034257 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002998 | | | 0.12 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14640 ave 14640 max 14640 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: 500244 ave 500244 max 500244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500244 Ave neighs/atom = 625.305 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.647 | 6.647 | 6.647 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3373.9595 0 -3373.9595 7120.4771 8743.1195 50 0 -3374.0692 0 -3374.0692 -383.19512 8778.3102 Loop time of 0.197723 on 1 procs for 5 steps with 800 atoms 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3373.95945058 -3374.06604174 -3374.06924172 Force two-norm initial, final = 58.8793 5.60776 Force max component initial, final = 52.3264 5.116 Final line search alpha, max atom move = 0.000169946 0.000869442 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19505 | 0.19505 | 0.19505 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001913 | | | 0.97 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14576 ave 14576 max 14576 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: 498716 ave 498716 max 498716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498716 Ave neighs/atom = 623.395 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 = 5 17 1 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) = 6.784 | 6.784 | 6.784 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3374.0692 0 -3374.0692 -383.19512 Loop time of 2.14577e-06 on 1 procs for 0 steps with 800 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14576 ave 14576 max 14576 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: 498336 ave 498336 max 498336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498336 Ave neighs/atom = 622.92 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) = 6.784 | 6.784 | 6.784 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 -3374.0692 -3374.0692 24.892539 99.642421 3.5391376 -383.19512 -383.19512 -933.1373 200.6606 -417.10866 2.2481234 205.72676 Loop time of 2.14577e-06 on 1 procs for 0 steps with 800 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249168 ave 249168 max 249168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498336 ave 498336 max 498336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498336 Ave neighs/atom = 622.92 Neighbor list builds = 0 Dangerous builds = 0 800 -3374.06924172147 eV 2.24812341430494 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03