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 = 4.05 4.05 4.05 Created orthogonal box = (0 -56.2685 0) to (56.2644 56.2685 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.53898 5.53898 4.05 Created 774 atoms create_atoms CPU = 0.000239849 secs 774 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.53898 5.53898 4.05 Created 774 atoms create_atoms CPU = 0.000137091 secs 774 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 14 27 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1524 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5085.7562 0 -5085.7562 -1383.0802 295 0 -5105.8793 0 -5105.8793 -6157.4088 Loop time of 3.11371 on 1 procs for 295 steps with 1524 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 = -5085.75616089 -5105.87933255 -5105.87933255 Force two-norm initial, final = 16.3715 1.30853e-07 Force max component initial, final = 3.31359 1.77341e-08 Final line search alpha, max atom move = 1 1.77341e-08 Iterations, force evaluations = 295 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0651 | 3.0651 | 3.0651 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030077 | 0.030077 | 0.030077 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01853 | | | 0.60 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9821 ave 9821 max 9821 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: 212196 ave 212196 max 212196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212196 Ave neighs/atom = 139.236 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 : 295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 295 0 -5105.8793 0 -5105.8793 -6157.4088 25643.877 1295 0 -5106.2189 0 -5106.2189 -752.2308 25465.842 Loop time of 11.5483 on 1 procs for 1000 steps with 1524 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5105.87933255 -5106.21885249 -5106.21885251 Force two-norm initial, final = 137.702 0.0232177 Force max component initial, final = 97.5899 0.0174531 Final line search alpha, max atom move = 0.286701 0.00500384 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.096 | 11.096 | 11.096 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 0.87 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3522 | | | 3.05 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9866 ave 9866 max 9866 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: 214048 ave 214048 max 214048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214048 Ave neighs/atom = 140.451 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.67 | 5.67 | 5.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5106.2189 0 -5106.2189 -752.2308 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9886 ave 9886 max 9886 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: 214644 ave 214644 max 214644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214644 Ave neighs/atom = 140.843 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) = 5.67 | 5.67 | 5.67 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 -5106.2189 -5106.2189 56.071821 112.5369 4.0356959 -752.2308 -752.2308 1.0943009 -2258.5829 0.79618405 2.5560523 1015.8974 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9886 ave 9886 max 9886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107322 ave 107322 max 107322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214644 ave 214644 max 214644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214644 Ave neighs/atom = 140.843 Neighbor list builds = 0 Dangerous builds = 0 1524 -5106.21885250745 eV 2.5560522632645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14