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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -61.2201 0) to (61.2161 61.2201 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54442 4.54442 4.04527 Created 918 atoms create_atoms CPU = 0.000324011 secs 918 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54442 4.54442 4.04527 Created 918 atoms create_atoms CPU = 0.000192165 secs 918 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 26 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1810 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 10.27 | 10.27 | 10.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6147.0043 0 -6147.0043 -1982.9204 263 0 -6157.0213 0 -6157.0213 -5074.9064 Loop time of 4.48288 on 1 procs for 263 steps with 1810 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 = -6147.00429923 -6157.0212882 -6157.0212882 Force two-norm initial, final = 11.3712 8.53477e-06 Force max component initial, final = 3.04585 8.94097e-07 Final line search alpha, max atom move = 1 8.94097e-07 Iterations, force evaluations = 263 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4075 | 4.4075 | 4.4075 | 0.0 | 98.32 Neigh | 0.010451 | 0.010451 | 0.010451 | 0.0 | 0.23 Comm | 0.043853 | 0.043853 | 0.043853 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02105 | | | 0.47 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14630 ave 14630 max 14630 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: 378760 ave 378760 max 378760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378760 Ave neighs/atom = 209.26 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 : 263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 263 0 -6157.0213 0 -6157.0213 -5074.9064 30320.536 1263 0 -6157.2911 0 -6157.2911 -645.86828 30150.933 Loop time of 17.1167 on 1 procs for 1000 steps with 1810 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6157.0212882 -6157.29111558 -6157.29111559 Force two-norm initial, final = 132.522 0.00496168 Force max component initial, final = 100.745 0.00316547 Final line search alpha, max atom move = 0.364193 0.00115284 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.484 | 16.484 | 16.484 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.88 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4817 | | | 2.81 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14636 ave 14636 max 14636 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: 379668 ave 379668 max 379668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379668 Ave neighs/atom = 209.761 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 9.406 | 9.406 | 9.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6157.2911 0 -6157.2911 -645.86828 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14642 ave 14642 max 14642 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: 390972 ave 390972 max 390972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390972 Ave neighs/atom = 216.007 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) = 9.406 | 9.406 | 9.406 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 -6157.2911 -6157.2911 61.089621 122.44019 4.0309677 -645.86828 -645.86828 0.16786088 -1937.8338 0.061115788 2.4312635 1030.4331 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195486 ave 195486 max 195486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390972 ave 390972 max 390972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390972 Ave neighs/atom = 216.007 Neighbor list builds = 0 Dangerous builds = 0 1810 -6157.29111558705 eV 2.43126347935389 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21