LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -60.3467 0) to (60.3427 60.3467 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47959 4.47959 3.98756 Created 917 atoms create_atoms CPU = 0.000325918 secs 917 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47959 4.47959 3.98756 Created 917 atoms create_atoms CPU = 0.000221968 secs 917 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 = 16 31 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1809 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 = 16 31 1 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) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6092.6857 0 -6092.6857 -1386.5979 262 0 -6109.4997 0 -6109.4997 -7977.9354 Loop time of 2.55294 on 1 procs for 262 steps with 1809 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6092.68567158 -6109.49972118 -6109.49972118 Force two-norm initial, final = 14.1968 4.13503e-05 Force max component initial, final = 3.66739 6.65503e-06 Final line search alpha, max atom move = 1 6.65503e-06 Iterations, force evaluations = 262 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4985 | 2.4985 | 2.4985 | 0.0 | 97.87 Neigh | 0.0059741 | 0.0059741 | 0.0059741 | 0.0 | 0.23 Comm | 0.030056 | 0.030056 | 0.030056 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01837 | | | 0.72 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11101 ave 11101 max 11101 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: 248904 ave 248904 max 248904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248904 Ave neighs/atom = 137.592 Neighbor list builds = 1 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 : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262 0 -6109.4997 0 -6109.4997 -7977.9354 29041.256 1262 0 -6110.0081 0 -6110.0081 -1163.6531 28823.705 Loop time of 10.3671 on 1 procs for 1000 steps with 1809 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6109.49972118 -6110.00810917 -6110.00810925 Force two-norm initial, final = 184.884 0.034519 Force max component initial, final = 138.544 0.0278577 Final line search alpha, max atom move = 0.0547967 0.00152651 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8528 | 9.8528 | 9.8528 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11231 | 0.11231 | 0.11231 | 0.0 | 1.08 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.402 | | | 3.88 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11121 ave 11121 max 11121 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: 248312 ave 248312 max 248312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248312 Ave neighs/atom = 137.265 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 15 31 1 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) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6110.0081 0 -6110.0081 -1163.6531 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11156 ave 11156 max 11156 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: 248736 ave 248736 max 248736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248736 Ave neighs/atom = 137.499 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 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 -6110.0081 -6110.0081 59.987245 120.6934 3.9811393 -1163.6531 -1163.6531 0.058502184 -3492.5637 1.5459901 2.492574 630.25984 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11156 ave 11156 max 11156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124368 ave 124368 max 124368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248736 ave 248736 max 248736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248736 Ave neighs/atom = 137.499 Neighbor list builds = 0 Dangerous builds = 0 1809 -2835.7181092538 eV 2.49257404913333 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13