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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -70.5628 0) to (40.7372 70.5628 6.91886) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26726 6.3322 6.91886 Created 1252 atoms create_atoms CPU = 0.000820875 secs 1252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26726 6.3322 6.91886 Created 1252 atoms create_atoms CPU = 0.000741005 secs 1252 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 38 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2480 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.104 | 6.104 | 6.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8105.7585 0 -8105.7585 1598.7075 25 0 -8129.3596 0 -8129.3596 -1217.4853 Loop time of 0.679928 on 1 procs for 25 steps with 2480 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 = -8105.75854291 -8129.35211088 -8129.35955146 Force two-norm initial, final = 24.1772 0.176686 Force max component initial, final = 3.66746 0.0151291 Final line search alpha, max atom move = 1 0.0151291 Iterations, force evaluations = 25 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67543 | 0.67543 | 0.67543 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002287 | | | 0.34 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8827 ave 8827 max 8827 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: 328072 ave 328072 max 328072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328072 Ave neighs/atom = 132.287 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -8129.3596 0 -8129.3596 -1217.4853 39776.978 27 0 -8129.3753 0 -8129.3753 -593.14884 39714.76 Loop time of 0.0876138 on 1 procs for 2 steps with 2480 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8129.35955147 -8129.37528172 -8129.37531479 Force two-norm initial, final = 27.7875 1.04528 Force max component initial, final = 21.9362 0.805069 Final line search alpha, max atom move = 0.043797 0.0352596 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08654 | 0.08654 | 0.08654 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008397 | | | 0.96 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8824 ave 8824 max 8824 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: 326960 ave 326960 max 326960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326960 Ave neighs/atom = 131.839 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.242 | 6.242 | 6.242 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8129.3753 0 -8129.3753 -593.14884 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8824 ave 8824 max 8824 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: 327008 ave 327008 max 327008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327008 Ave neighs/atom = 131.858 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) = 6.242 | 6.242 | 6.242 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 -8129.3753 -8129.3753 40.711072 141.12569 6.912471 -593.14884 -593.14884 -25.903161 -1785.9915 32.448151 2.5312315 1229.2083 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8824 ave 8824 max 8824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163504 ave 163504 max 163504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327008 ave 327008 max 327008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327008 Ave neighs/atom = 131.858 Neighbor list builds = 0 Dangerous builds = 0 2480 -8129.37531479114 eV 2.53123148689587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00