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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -37.6335 0) to (46.087 37.6335 8.78845) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86562 5.47344 5.85897 Created 1323 atoms create_atoms CPU = 0.000699997 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86562 5.47344 5.85897 Created 1323 atoms create_atoms CPU = 0.000573158 secs 1323 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 12 19 3 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2604 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 6.917 | 6.917 | 6.917 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9049.9102 0 -9049.9102 8314.8392 110 0 -9126.7254 0 -9126.7254 -10624.381 Loop time of 6.76243 on 1 procs for 110 steps with 2604 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 = -9049.91023669 -9126.71651258 -9126.72543864 Force two-norm initial, final = 71.6347 0.293826 Force max component initial, final = 11.2825 0.0409426 Final line search alpha, max atom move = 1 0.0409426 Iterations, force evaluations = 110 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6919 | 6.6919 | 6.6919 | 0.0 | 98.96 Neigh | 0.045927 | 0.045927 | 0.045927 | 0.0 | 0.68 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01158 | | | 0.17 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9762 ave 9762 max 9762 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: 519082 ave 519082 max 519082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519082 Ave neighs/atom = 199.34 Neighbor list builds = 3 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.918 | 6.918 | 6.918 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -9126.7254 0 -9126.7254 -10624.381 30485.641 115 0 -9127.3334 0 -9127.3334 -2176.4978 30300.24 Loop time of 0.2127 on 1 procs for 5 steps with 2604 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9126.72543864 -9127.3304711 -9127.3333717 Force two-norm initial, final = 266.283 0.387799 Force max component initial, final = 219.373 0.049545 Final line search alpha, max atom move = 8.73349e-05 4.32701e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21074 | 0.21074 | 0.21074 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001556 | | | 0.73 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 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: 519420 ave 519420 max 519420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519420 Ave neighs/atom = 199.47 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 7.054 | 7.054 | 7.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9127.3334 0 -9127.3334 -2176.4978 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9831 ave 9831 max 9831 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: 520194 ave 520194 max 520194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520194 Ave neighs/atom = 199.767 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) = 7.054 | 7.054 | 7.054 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 -9127.3334 -9127.3334 45.891938 75.266966 8.7721341 -2176.4978 -2176.4978 2.5911635 -6531.1059 -0.97861915 2.323839 1738.9417 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9831 ave 9831 max 9831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260097 ave 260097 max 260097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520194 ave 520194 max 520194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520194 Ave neighs/atom = 199.767 Neighbor list builds = 0 Dangerous builds = 0 2604 -9127.33337169889 eV 2.32383895569131 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07