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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -38.0446 0) to (13.4497 38.0446 4.48323) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48323 5.28354 4.48323 Created 146 atoms create_atoms CPU = 0.000169992 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48323 5.28354 4.48323 Created 146 atoms create_atoms CPU = 6.10352e-05 secs 146 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 22 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 284 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3052.2784 0 -3052.2784 -5262.9844 30 0 -3065.9203 0 -3065.9203 -19881.861 Loop time of 2.27426 on 1 procs for 30 steps with 284 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3052.27841665 -3065.91853054 -3065.92030233 Force two-norm initial, final = 30.5421 0.119766 Force max component initial, final = 11.2652 0.0163284 Final line search alpha, max atom move = 1 0.0163284 Iterations, force evaluations = 30 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2721 | 2.2721 | 2.2721 | 0.0 | 99.91 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.03 Comm | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004914 | | | 0.02 Nlocal: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2849 ave 2849 max 2849 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: 30976 ave 30976 max 30976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30976 Ave neighs/atom = 109.07 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -3065.9203 0 -3065.9203 -19881.861 4588.0323 34 0 -3066.0798 0 -3066.0798 -4220.7131 4559.3517 Loop time of 0.253553 on 1 procs for 4 steps with 284 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3065.92030233 -3066.0788807 -3066.07977456 Force two-norm initial, final = 72.0053 0.833473 Force max component initial, final = 51.8962 0.679109 Final line search alpha, max atom move = 0.000221422 0.00015037 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25316 | 0.25316 | 0.25316 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003021 | | | 0.12 Nlocal: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2911 ave 2911 max 2911 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: 31024 ave 31024 max 31024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31024 Ave neighs/atom = 109.239 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3066.0798 0 -3066.0798 -4220.7131 Loop time of 1.90735e-06 on 1 procs for 0 steps with 284 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: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2911 ave 2911 max 2911 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: 31056 ave 31056 max 31056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31056 Ave neighs/atom = 109.352 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) = 4.565 | 4.565 | 4.565 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 -3066.0798 -3066.0798 13.409677 76.08926 4.4684963 -4220.7131 -4220.7131 237.93211 -12754.242 -145.82931 2.4785348 284.4398 Loop time of 9.53674e-07 on 1 procs for 0 steps with 284 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: 284 ave 284 max 284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2911 ave 2911 max 2911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31056 ave 31056 max 31056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31056 Ave neighs/atom = 109.352 Neighbor list builds = 0 Dangerous builds = 0 284 -1866.05309470398 eV 2.47853484834358 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02