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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -69.9923 0) to (40.408 69.9923 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96183 5.35432 6.33647 Created 1465 atoms create_atoms CPU = 0.000807047 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96183 5.35432 6.33647 Created 1465 atoms create_atoms CPU = 0.000665903 secs 1465 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 39 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2902 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.211 | 6.211 | 6.211 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11540.935 0 -11540.935 -643.02304 939 0 -11760.026 0 -11760.026 -69654.08 Loop time of 16.3088 on 1 procs for 939 steps with 2902 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 = -11540.9351296 -11760.0159857 -11760.0257948 Force two-norm initial, final = 34.8401 0.306271 Force max component initial, final = 7.51876 0.0536443 Final line search alpha, max atom move = 1 0.0536443 Iterations, force evaluations = 939 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.885 | 15.885 | 15.885 | 0.0 | 97.40 Neigh | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.06 Comm | 0.14609 | 0.14609 | 0.14609 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.105 | | | 0.64 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11490 ave 11490 max 11490 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: 390346 ave 390346 max 390346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390346 Ave neighs/atom = 134.509 Neighbor list builds = 16 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 : 939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.593 | 6.593 | 6.593 Mbytes Step Temp E_pair E_mol TotEng Press Volume 939 0 -11760.026 0 -11760.026 -69654.08 35842.213 971 0 -11790.598 0 -11790.598 -16941.636 34530.424 Loop time of 0.243377 on 1 procs for 32 steps with 2902 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11760.0257948 -11790.5973291 -11790.5983786 Force two-norm initial, final = 2021.49 11.1166 Force max component initial, final = 1754.52 7.8528 Final line search alpha, max atom move = 0.000403687 0.00317007 Iterations, force evaluations = 32 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22452 | 0.22452 | 0.22452 | 0.0 | 92.25 Neigh | 0.0090249 | 0.0090249 | 0.0090249 | 0.0 | 3.71 Comm | 0.0021868 | 0.0021868 | 0.0021868 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007645 | | | 3.14 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11744 ave 11744 max 11744 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: 406180 ave 406180 max 406180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406180 Ave neighs/atom = 139.966 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.73 | 6.73 | 6.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11790.598 0 -11790.598 -16941.636 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11712 ave 11712 max 11712 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: 406712 ave 406712 max 406712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406712 Ave neighs/atom = 140.149 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) = 6.73 | 6.73 | 6.73 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 -11790.598 -11790.598 39.15702 139.9846 6.2995862 -16941.636 -16941.636 353.08204 -51442.186 264.19641 2.2103552 6737.9945 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11712 ave 11712 max 11712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203356 ave 203356 max 203356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406712 ave 406712 max 406712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406712 Ave neighs/atom = 140.149 Neighbor list builds = 0 Dangerous builds = 0 2902 -11790.5983786251 eV 2.21035524832075 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16