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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -42.8652 0) to (42.8612 42.8652 4.03204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68953 5.68953 4.03204 Created 453 atoms create_atoms CPU = 0.000276804 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68953 5.68953 4.03204 Created 453 atoms create_atoms CPU = 0.000145912 secs 453 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 20 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 900 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2974.9797 0 -2974.9797 12433.186 67 0 -3017.3897 0 -3017.3897 -749.77168 Loop time of 0.448936 on 1 procs for 67 steps with 900 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2974.9797251 -3017.38678464 -3017.38974008 Force two-norm initial, final = 28.7394 0.160844 Force max component initial, final = 7.08846 0.0418996 Final line search alpha, max atom move = 1 0.0418996 Iterations, force evaluations = 67 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43155 | 0.43155 | 0.43155 | 0.0 | 96.13 Neigh | 0.0091159 | 0.0091159 | 0.0091159 | 0.0 | 2.03 Comm | 0.0054514 | 0.0054514 | 0.0054514 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002815 | | | 0.63 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 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: 154530 ave 154530 max 154530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154530 Ave neighs/atom = 171.7 Neighbor list builds = 2 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -3017.3897 0 -3017.3897 -749.77168 14815.735 71 0 -3017.4255 0 -3017.4255 34.855024 14802.347 Loop time of 0.0304861 on 1 procs for 4 steps with 900 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.38974008 -3017.42525042 -3017.42550647 Force two-norm initial, final = 23.2505 0.179931 Force max component initial, final = 22.8228 0.0449655 Final line search alpha, max atom move = 0.000325055 1.46162e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029186 | 0.029186 | 0.029186 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009763 | | | 3.20 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7455 ave 7455 max 7455 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: 155248 ave 155248 max 155248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155248 Ave neighs/atom = 172.498 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.121 | 5.121 | 5.121 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3017.4255 0 -3017.4255 34.855024 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7465 ave 7465 max 7465 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: 155560 ave 155560 max 155560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155560 Ave neighs/atom = 172.844 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) = 5.121 | 5.121 | 5.121 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 -3017.4255 -3017.4255 42.743672 85.730372 4.0394669 34.855024 34.855024 -0.53126962 106.50511 -1.408768 2.5782463 196.48518 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7465 ave 7465 max 7465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77780 ave 77780 max 77780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155560 ave 155560 max 155560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155560 Ave neighs/atom = 172.844 Neighbor list builds = 0 Dangerous builds = 0 900 -3017.42550646583 eV 2.57824628383081 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00