LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -36.9659 0) to (45.2694 36.9659 8.63254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.76156 5.37634 5.75503 Created 1324 atoms create_atoms CPU = 0.000560999 secs 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76156 5.37634 5.75503 Created 1324 atoms create_atoms CPU = 0.000462055 secs 1324 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 15 24 3 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 2592 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.566 | 5.566 | 5.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11462.55 0 -11462.55 -3271.3973 49 0 -11501.49 0 -11501.49 -13874.91 Loop time of 0.379186 on 1 procs for 49 steps with 2592 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11462.5502944 -11501.4807101 -11501.4900105 Force two-norm initial, final = 23.252 0.298198 Force max component initial, final = 2.86053 0.0434969 Final line search alpha, max atom move = 1 0.0434969 Iterations, force evaluations = 49 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36469 | 0.36469 | 0.36469 | 0.0 | 96.18 Neigh | 0.0058539 | 0.0058539 | 0.0058539 | 0.0 | 1.54 Comm | 0.0038731 | 0.0038731 | 0.0038731 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004773 | | | 1.26 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6763 ave 6763 max 6763 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: 221660 ave 221660 max 221660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221660 Ave neighs/atom = 85.517 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.566 | 5.566 | 5.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -11501.49 0 -11501.49 -13874.91 28891.797 53 0 -11501.979 0 -11501.979 -4710.5085 28750.003 Loop time of 0.0359151 on 1 procs for 4 steps with 2592 atoms 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11501.4900105 -11501.9789893 -11501.9790294 Force two-norm initial, final = 278.834 0.462549 Force max component initial, final = 197.562 0.183402 Final line search alpha, max atom move = 0.000686631 0.00012593 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034176 | 0.034176 | 0.034176 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00142 | | | 3.95 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6761 ave 6761 max 6761 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: 221628 ave 221628 max 221628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221628 Ave neighs/atom = 85.5046 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.704 | 5.704 | 5.704 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11501.979 0 -11501.979 -4710.5085 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 atoms 0.0% 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6769 ave 6769 max 6769 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: 221720 ave 221720 max 221720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221720 Ave neighs/atom = 85.5401 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) = 5.704 | 5.704 | 5.704 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 -11501.979 -11501.979 45.161152 73.931721 8.6107717 -4710.5085 -4710.5085 6.2250349 -14147.945 10.194855 2.2402722 1351.4635 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2592 atoms 0.0% 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6769 ave 6769 max 6769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110860 ave 110860 max 110860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221720 ave 221720 max 221720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221720 Ave neighs/atom = 85.5401 Neighbor list builds = 0 Dangerous builds = 0 2592 -11501.9790294279 eV 2.24027224929675 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00