LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -44.0051 0) to (22.0011 44.0051 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.96742 3.96742 2.81696 Created 245 atoms create_atoms CPU = 0.000198841 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.96742 3.96742 2.81696 Created 245 atoms create_atoms CPU = 9.10759e-05 secs 245 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 ghost atom cutoff = 8 binsize = 4, bins = 6 23 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 485 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1836.1858 0 -1836.1858 56367.064 150 0 -1934.7788 0 -1934.7788 15751.945 Loop time of 0.552231 on 1 procs for 150 steps with 485 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 = -1836.18584449 -1934.77696075 -1934.77878575 Force two-norm initial, final = 191.156 0.16288 Force max component initial, final = 85.3319 0.0324372 Final line search alpha, max atom move = 1 0.0324372 Iterations, force evaluations = 150 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53719 | 0.53719 | 0.53719 | 0.0 | 97.28 Neigh | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.30 Comm | 0.0097508 | 0.0097508 | 0.0097508 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003651 | | | 0.66 Nlocal: 485 ave 485 max 485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 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: 85546 ave 85546 max 85546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85546 Ave neighs/atom = 176.384 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150 0 -1934.7788 0 -1934.7788 15751.945 5454.5333 198 0 -1940.4628 0 -1940.4628 20312.039 5390.333 Loop time of 0.135768 on 1 procs for 48 steps with 485 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 = -1934.77878575 -1940.46193309 -1940.46280658 Force two-norm initial, final = 157.549 2.5247 Force max component initial, final = 128.471 1.40781 Final line search alpha, max atom move = 0.000275978 0.000388525 Iterations, force evaluations = 48 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12835 | 0.12835 | 0.12835 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005614 | | | 4.14 Nlocal: 485 ave 485 max 485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5964 ave 5964 max 5964 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: 85526 ave 85526 max 85526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85526 Ave neighs/atom = 176.342 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 ghost atom cutoff = 8 binsize = 4, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.646 | 4.646 | 4.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1940.4628 0 -1940.4628 20312.039 Loop time of 1.90735e-06 on 1 procs for 0 steps with 485 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: 485 ave 485 max 485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 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: 85762 ave 85762 max 85762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85762 Ave neighs/atom = 176.829 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) = 4.646 | 4.646 | 4.646 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 -1940.4628 -1940.4628 22.591727 88.010138 2.7110246 20312.039 20312.039 429.67862 60162.316 344.12412 2.2783086 186.63277 Loop time of 9.53674e-07 on 1 procs for 0 steps with 485 atoms 314.6% 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: 485 ave 485 max 485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42881 ave 42881 max 42881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85762 ave 85762 max 85762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85762 Ave neighs/atom = 176.829 Neighbor list builds = 0 Dangerous builds = 0 485 -1940.46280658485 eV 2.27830858278025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00