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 = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -76.4195 0) to (38.2077 76.4195 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5809 5.5809 4.05001 Created 714 atoms create_atoms CPU = 0.000355005 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5809 5.5809 4.05001 Created 714 atoms create_atoms CPU = 0.000217915 secs 714 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 11 41 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 7.58441 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1420 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 11 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4778.2828 0 -4778.2828 5636.8761 31 0 -4803.8047 0 -4803.8047 449.00277 Loop time of 0.196193 on 1 procs for 31 steps with 1420 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4778.28275452 -4803.8006389 -4803.80474013 Force two-norm initial, final = 31.1568 0.176274 Force max component initial, final = 7.43786 0.0496154 Final line search alpha, max atom move = 1 0.0496154 Iterations, force evaluations = 31 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18702 | 0.18702 | 0.18702 | 0.0 | 95.32 Neigh | 0.0048411 | 0.0048411 | 0.0048411 | 0.0 | 2.47 Comm | 0.0025911 | 0.0025911 | 0.0025911 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001743 | | | 0.89 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8396 ave 8396 max 8396 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: 179904 ave 179904 max 179904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179904 Ave neighs/atom = 126.693 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -4803.8047 0 -4803.8047 449.00277 23650.557 33 0 -4803.8174 0 -4803.8174 409.67397 23651.703 Loop time of 0.0158401 on 1 procs for 2 steps with 1420 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4803.80474013 -4803.8153008 -4803.81744584 Force two-norm initial, final = 12.1031 4.64564 Force max component initial, final = 9.9312 3.97899 Final line search alpha, max atom move = 0.000204548 0.000813896 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015069 | 0.015069 | 0.015069 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005798 | | | 3.66 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8396 ave 8396 max 8396 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: 177964 ave 177964 max 177964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177964 Ave neighs/atom = 125.327 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 11 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 5.231 | 5.231 | 5.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4803.8174 0 -4803.8174 409.67397 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8396 ave 8396 max 8396 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: 177172 ave 177172 max 177172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177172 Ave neighs/atom = 124.769 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) = 5.231 | 5.231 | 5.231 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 -4803.8174 -4803.8174 38.156679 152.83898 4.0556243 409.67397 409.67397 161.73902 797.37093 269.91195 2.5614273 523.36124 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8396 ave 8396 max 8396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88586 ave 88586 max 88586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177172 ave 177172 max 177172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177172 Ave neighs/atom = 124.769 Neighbor list builds = 0 Dangerous builds = 0 1420 -4803.81744584006 eV 2.56142732977336 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00