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 = 3.51623 3.51623 3.51623 Created orthogonal box = (0 -42.6356 0) to (34.8089 42.6356 8.61298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9727 4.93024 5.74198 Created 1183 atoms create_atoms CPU = 0.000535011 secs 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9727 4.93024 5.74198 Created 1183 atoms create_atoms CPU = 0.000422955 secs 1183 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 8 20 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 2319 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 8 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 6.941 | 6.941 | 6.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11166.928 0 -11166.928 12012.819 67 0 -11249.502 0 -11249.502 -12870.751 Loop time of 1.75045 on 1 procs for 67 steps with 2319 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 = -11166.927682 -11249.4917387 -11249.5016413 Force two-norm initial, final = 142.065 0.370712 Force max component initial, final = 20.9211 0.110244 Final line search alpha, max atom move = 1 0.110244 Iterations, force evaluations = 67 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 98.03 Neigh | 0.018008 | 0.018008 | 0.018008 | 0.0 | 1.03 Comm | 0.0097258 | 0.0097258 | 0.0097258 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006674 | | | 0.38 Nlocal: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10686 ave 10686 max 10686 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: 578772 ave 578772 max 578772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578772 Ave neighs/atom = 249.578 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.941 | 6.941 | 6.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -11249.502 0 -11249.502 -12870.751 25565.012 71 0 -11249.984 0 -11249.984 -3414.4644 25424 Loop time of 0.112857 on 1 procs for 4 steps with 2319 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11249.5016413 -11249.9830772 -11249.9837461 Force two-norm initial, final = 245.169 0.503471 Force max component initial, final = 174.212 0.139178 Final line search alpha, max atom move = 0.000223721 3.11369e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11081 | 0.11081 | 0.11081 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001586 | | | 1.41 Nlocal: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10679 ave 10679 max 10679 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: 578356 ave 578356 max 578356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578356 Ave neighs/atom = 249.399 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 7.079 | 7.079 | 7.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11249.984 0 -11249.984 -3414.4644 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2319 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: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10721 ave 10721 max 10721 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: 580084 ave 580084 max 580084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580084 Ave neighs/atom = 250.144 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) = 7.079 | 7.079 | 7.079 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 -11249.984 -11249.984 34.704833 85.271146 8.5911603 -3414.4644 -3414.4644 -1.5574269 -10236.931 -4.9046003 2.2344781 1385.9027 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2319 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: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10721 ave 10721 max 10721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290042 ave 290042 max 290042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580084 ave 580084 max 580084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580084 Ave neighs/atom = 250.144 Neighbor list builds = 0 Dangerous builds = 0 2319 -11249.9837461361 eV 2.23447805971456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02