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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -64.6221 0) to (37.3074 64.6221 6.33636) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73961 5.79909 6.33636 Created 1250 atoms create_atoms CPU = 0.000518084 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73961 5.79909 6.33636 Created 1250 atoms create_atoms CPU = 0.000413895 secs 1250 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 ghost atom cutoff = 8 binsize = 4, bins = 10 33 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2472 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 ghost atom cutoff = 8 binsize = 4, bins = 10 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.525 | 6.525 | 6.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9842.521 0 -9842.521 5275.9123 545 0 -10003.706 0 -10003.706 -68700.339 Loop time of 9.70467 on 1 procs for 545 steps with 2472 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 = -9842.52101799 -10003.6979416 -10003.7059907 Force two-norm initial, final = 115.943 0.279924 Force max component initial, final = 26.1961 0.0827274 Final line search alpha, max atom move = 0.857959 0.0709767 Iterations, force evaluations = 545 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4173 | 9.4173 | 9.4173 | 0.0 | 97.04 Neigh | 0.15485 | 0.15485 | 0.15485 | 0.0 | 1.60 Comm | 0.079013 | 0.079013 | 0.079013 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05347 | | | 0.55 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11536 ave 11536 max 11536 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: 413420 ave 413420 max 413420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413420 Ave neighs/atom = 167.241 Neighbor list builds = 14 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 : 545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.536 | 6.536 | 6.536 Mbytes Step Temp E_pair E_mol TotEng Press Volume 545 0 -10003.706 0 -10003.706 -68700.339 30552.435 588 0 -10042.649 0 -10042.649 -10645.293 29273.258 Loop time of 0.469177 on 1 procs for 43 steps with 2472 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 = -10003.7059907 -10042.6457401 -10042.6487863 Force two-norm initial, final = 1958.42 3.88738 Force max component initial, final = 1781.64 0.96257 Final line search alpha, max atom move = 6.64926e-05 6.40038e-05 Iterations, force evaluations = 43 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44065 | 0.44065 | 0.44065 | 0.0 | 93.92 Neigh | 0.012376 | 0.012376 | 0.012376 | 0.0 | 2.64 Comm | 0.0035739 | 0.0035739 | 0.0035739 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01257 | | | 2.68 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11725 ave 11725 max 11725 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: 422406 ave 422406 max 422406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422406 Ave neighs/atom = 170.876 Neighbor list builds = 1 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 ghost atom cutoff = 8 binsize = 4, bins = 9 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.673 | 6.673 | 6.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10042.649 0 -10042.649 -10645.293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 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: 424930 ave 424930 max 424930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424930 Ave neighs/atom = 171.897 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) = 6.673 | 6.673 | 6.673 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 -10042.649 -10042.649 35.778205 129.24411 6.3305543 -10645.293 -10645.293 -9.5412747 -31873.703 -52.634932 2.2049643 5769.1273 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11713 ave 11713 max 11713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212465 ave 212465 max 212465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424930 ave 424930 max 424930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424930 Ave neighs/atom = 171.897 Neighbor list builds = 0 Dangerous builds = 0 2472 -10042.6487862527 eV 2.20496426608453 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10