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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -42.1542 0) to (29.8052 42.1542 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51948 5.7242 4.68343 Created 650 atoms create_atoms CPU = 0.000427008 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51948 5.7242 4.68343 Created 650 atoms create_atoms CPU = 0.000411034 secs 650 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 23 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1288 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.469 | 5.469 | 5.469 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4884.5224 0 -4884.5224 54464.457 333 0 -5042.901 0 -5042.901 249317.44 Loop time of 4.15816 on 1 procs for 333 steps with 1288 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 = -4884.52244277 -5042.89645203 -5042.9009569 Force two-norm initial, final = 175.93 0.452077 Force max component initial, final = 39.4085 0.0651956 Final line search alpha, max atom move = 0.491317 0.0320317 Iterations, force evaluations = 333 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0643 | 4.0643 | 4.0643 | 0.0 | 97.74 Neigh | 0.038922 | 0.038922 | 0.038922 | 0.0 | 0.94 Comm | 0.034306 | 0.034306 | 0.034306 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02059 | | | 0.50 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8439 ave 8439 max 8439 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: 248592 ave 248592 max 248592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248592 Ave neighs/atom = 193.006 Neighbor list builds = 6 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 : 333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 333 0 -5042.901 0 -5042.901 249317.44 11768.666 745 0 -5191.5941 0 -5191.5941 -10925.571 13932.844 Loop time of 2.5473 on 1 procs for 412 steps with 1288 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5042.9009569 -5191.58946934 -5191.59412019 Force two-norm initial, final = 2628.96 10.1105 Force max component initial, final = 2355.46 7.00422 Final line search alpha, max atom move = 0.00012228 0.000856477 Iterations, force evaluations = 412 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4481 | 2.4481 | 2.4481 | 0.0 | 96.10 Neigh | 0.0087259 | 0.0087259 | 0.0087259 | 0.0 | 0.34 Comm | 0.019639 | 0.019639 | 0.019639 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07087 | | | 2.78 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318 ave 7318 max 7318 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: 215756 ave 215756 max 215756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215756 Ave neighs/atom = 167.512 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.612 | 5.612 | 5.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5191.5941 0 -5191.5941 -10925.571 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 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: 216064 ave 216064 max 216064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216064 Ave neighs/atom = 167.752 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) = 5.612 | 5.612 | 5.612 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 -5191.5941 -5191.5941 29.307189 84.308428 5.638903 -10925.571 -10925.571 -791.97767 -31488.717 -496.01716 2.2789665 2416.4065 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108032 ave 108032 max 108032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216064 ave 216064 max 216064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216064 Ave neighs/atom = 167.752 Neighbor list builds = 0 Dangerous builds = 0 1288 -5191.59412018802 eV 2.27896649868167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07