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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -47.8381 0) to (29.2925 47.8381 8.83204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.32592 5.43574 5.88802 Created 1068 atoms create_atoms CPU = 0.000349045 secs 1068 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.32592 5.43574 5.88802 Created 1068 atoms create_atoms CPU = 0.000252962 secs 1068 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 25 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 2076 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.004 | 6.004 | 6.004 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8282.7185 0 -8282.7185 130725.1 1330 0 -8837.953 0 -8837.953 -24971.153 Loop time of 17.0625 on 1 procs for 1330 steps with 2076 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 = -8282.71852559 -8837.94582997 -8837.95300196 Force two-norm initial, final = 1401.08 0.391255 Force max component initial, final = 230.45 0.0921145 Final line search alpha, max atom move = 0.825611 0.0760508 Iterations, force evaluations = 1330 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.262 | 16.262 | 16.262 | 0.0 | 95.31 Neigh | 0.57073 | 0.57073 | 0.57073 | 0.0 | 3.34 Comm | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1071 | | | 0.63 Nlocal: 2076 ave 2076 max 2076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000 ave 8000 max 8000 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: 331952 ave 331952 max 331952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331952 Ave neighs/atom = 159.9 Neighbor list builds = 61 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 : 1330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.004 | 6.004 | 6.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1330 0 -8837.953 0 -8837.953 -24971.153 24752.682 1360 0 -8853.6061 0 -8853.6061 7358.0366 24347.8 Loop time of 0.237757 on 1 procs for 30 steps with 2076 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8837.95300196 -8853.60572247 -8853.60608473 Force two-norm initial, final = 1108.38 6.84249 Force max component initial, final = 1107.07 5.45123 Final line search alpha, max atom move = 0.0100712 0.0549002 Iterations, force evaluations = 30 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22937 | 0.22937 | 0.22937 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006808 | | | 2.86 Nlocal: 2076 ave 2076 max 2076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8002 ave 8002 max 8002 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: 331978 ave 331978 max 331978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331978 Ave neighs/atom = 159.912 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.143 | 6.143 | 6.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8853.6061 0 -8853.6061 7358.0366 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2076 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: 2076 ave 2076 max 2076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 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: 343486 ave 343486 max 343486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343486 Ave neighs/atom = 165.456 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) = 6.143 | 6.143 | 6.143 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 -8853.6061 -8853.6061 29.646918 95.676277 8.5837275 7358.0366 7358.0366 268.69173 21456.792 348.62612 2.3050959 621.86705 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2076 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: 2076 ave 2076 max 2076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171743 ave 171743 max 171743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343486 ave 343486 max 343486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343486 Ave neighs/atom = 165.456 Neighbor list builds = 0 Dangerous builds = 0 2076 -8853.60608472725 eV 2.30509588306129 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17