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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -39.4059 0) to (19.7011 39.4059 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75544 4.75544 3.6584 Created 233 atoms create_atoms CPU = 0.000149965 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75544 4.75544 3.6584 Created 233 atoms create_atoms CPU = 5.10216e-05 secs 233 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 462 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1766.3178 0 -1766.3178 18413.739 167 0 -1792.6184 0 -1792.6184 -5086.0364 Loop time of 0.459827 on 1 procs for 167 steps with 462 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 = -1766.31777165 -1792.61668481 -1792.61844364 Force two-norm initial, final = 34.2315 0.122219 Force max component initial, final = 9.58681 0.0224038 Final line search alpha, max atom move = 1 0.0224038 Iterations, force evaluations = 167 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44524 | 0.44524 | 0.44524 | 0.0 | 96.83 Neigh | 0.0036161 | 0.0036161 | 0.0036161 | 0.0 | 0.79 Comm | 0.0070536 | 0.0070536 | 0.0070536 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003913 | | | 0.85 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 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: 63128 ave 63128 max 63128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63128 Ave neighs/atom = 136.641 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -1792.6184 0 -1792.6184 -5086.0364 5680.3304 211 0 -1796.2633 0 -1796.2633 -10299.616 5689.6551 Loop time of 0.079622 on 1 procs for 44 steps with 462 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1792.61844364 -1796.26185595 -1796.26334289 Force two-norm initial, final = 143.671 3.17405 Force max component initial, final = 123.924 2.60227 Final line search alpha, max atom move = 0.00050745 0.00132052 Iterations, force evaluations = 44 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074931 | 0.074931 | 0.074931 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003654 | | | 4.59 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 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: 63300 ave 63300 max 63300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63300 Ave neighs/atom = 137.013 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.61 | 4.61 | 4.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1796.2633 0 -1796.2633 -10299.616 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3889 ave 3889 max 3889 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: 64064 ave 64064 max 64064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64064 Ave neighs/atom = 138.667 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) = 4.61 | 4.61 | 4.61 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 -1796.2633 -1796.2633 19.049479 78.811769 3.7897604 -10299.616 -10299.616 708.54733 -31564.257 -43.138115 2.2488808 345.84774 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3889 ave 3889 max 3889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32032 ave 32032 max 32032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64064 ave 64064 max 64064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64064 Ave neighs/atom = 138.667 Neighbor list builds = 0 Dangerous builds = 0 462 -1796.26334288592 eV 2.24888082806796 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00