LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -42.1114 0) to (4.21072 42.1114 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created 42 atoms create_atoms CPU = 0.000163078 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created 42 atoms create_atoms CPU = 2.09808e-05 secs 42 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 1 19 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 80 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 1 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.43 | 4.43 | 4.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -295.71341 0 -295.71341 9453.488 162 0 -298.02401 0 -298.02401 1733.3813 Loop time of 0.129587 on 1 procs for 162 steps with 80 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -295.713413217 -298.024012645 -298.024012645 Force two-norm initial, final = 8.77186 2.24603e-06 Force max component initial, final = 2.91952 6.36144e-07 Final line search alpha, max atom move = 1 6.36144e-07 Iterations, force evaluations = 162 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12362 | 0.12362 | 0.12362 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046823 | 0.0046823 | 0.0046823 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001285 | | | 0.99 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2615 ave 2615 max 2615 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: 13992 ave 13992 max 13992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13992 Ave neighs/atom = 174.9 Neighbor list builds = 0 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 : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162 0 -298.02401 0 -298.02401 1733.3813 1493.2828 412 0 -298.02513 0 -298.02513 805.81874 1496.7922 Loop time of 0.165381 on 1 procs for 250 steps with 80 atoms 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -298.024012645 -298.025128487 -298.025128487 Force two-norm initial, final = 1.33719 3.42687e-09 Force max component initial, final = 0.945537 1.05932e-09 Final line search alpha, max atom move = 0.5 5.2966e-10 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14258 | 0.14258 | 0.14258 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065746 | 0.0065746 | 0.0065746 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01623 | | | 9.81 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 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: 13952 ave 13952 max 13952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13952 Ave neighs/atom = 174.4 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 1 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.57 | 4.57 | 4.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -298.02513 0 -298.02513 805.81874 Loop time of 0 on 1 procs for 0 steps with 80 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 | | 0 | | | 0.00 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 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: 13952 ave 13952 max 13952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13952 Ave neighs/atom = 174.4 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 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 -298.02513 -298.02513 4.2156636 84.222792 4.2156636 805.81874 805.81874 -9.5140565e-08 2417.4562 1.1091188e-07 2.8241543 74.707075 Loop time of 1.19209e-06 on 1 procs for 0 steps with 80 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 | | 1.192e-06 | | |100.00 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13952 ave 13952 max 13952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13952 Ave neighs/atom = 174.4 Neighbor list builds = 0 Dangerous builds = 0 80 -290.34119408686 eV 2.82415430638831 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00