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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -38.3733 0) to (46.993 38.3733 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98093 5.58104 5.97415 Created 1323 atoms create_atoms CPU = 0.000549078 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98093 5.58104 5.97415 Created 1323 atoms create_atoms CPU = 0.00049305 secs 1323 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 22 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2598 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.019 | 6.019 | 6.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9979.4212 0 -9979.4212 1010.6993 797 0 -10200.488 0 -10200.488 -73014.077 Loop time of 12.6478 on 1 procs for 797 steps with 2598 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9979.42118395 -10200.4794324 -10200.4880669 Force two-norm initial, final = 58.3317 0.251911 Force max component initial, final = 8.11873 0.0270032 Final line search alpha, max atom move = 0.937637 0.0253192 Iterations, force evaluations = 797 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.29 | 12.29 | 12.29 | 0.0 | 97.17 Neigh | 0.19122 | 0.19122 | 0.19122 | 0.0 | 1.51 Comm | 0.081468 | 0.081468 | 0.081468 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08519 | | | 0.67 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8081 ave 8081 max 8081 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: 355648 ave 355648 max 355648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355648 Ave neighs/atom = 136.893 Neighbor list builds = 18 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 : 797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.021 | 6.021 | 6.021 Mbytes Step Temp E_pair E_mol TotEng Press Volume 797 0 -10200.488 0 -10200.488 -73014.077 32319.169 853 0 -10261.718 0 -10261.718 -23924.581 31312.946 Loop time of 0.539572 on 1 procs for 56 steps with 2598 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10200.4880669 -10261.7128642 -10261.718411 Force two-norm initial, final = 2332.95 11.5293 Force max component initial, final = 2327.27 6.53154 Final line search alpha, max atom move = 0.000142805 0.00093274 Iterations, force evaluations = 56 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50026 | 0.50026 | 0.50026 | 0.0 | 92.71 Neigh | 0.021687 | 0.021687 | 0.021687 | 0.0 | 4.02 Comm | 0.0032496 | 0.0032496 | 0.0032496 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01438 | | | 2.66 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8120 ave 8120 max 8120 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: 364342 ave 364342 max 364342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364342 Ave neighs/atom = 140.239 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.158 | 6.158 | 6.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10261.718 0 -10261.718 -23924.581 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2598 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 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: 364646 ave 364646 max 364646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364646 Ave neighs/atom = 140.356 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) = 6.158 | 6.158 | 6.158 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 -10261.718 -10261.718 44.491511 76.746638 9.1703816 -23924.581 -23924.581 223.72137 -71655.468 -341.99703 2.1752235 4830.7109 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2598 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182323 ave 182323 max 182323 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364646 ave 364646 max 364646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364646 Ave neighs/atom = 140.356 Neighbor list builds = 0 Dangerous builds = 0 2598 -10261.7184110321 eV 2.17522351511615 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13