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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -64.2736 0) to (37.1063 64.2736 6.30219) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70866 5.76781 6.30219 Created 1250 atoms create_atoms CPU = 0.00050807 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70866 5.76781 6.30219 Created 1250 atoms create_atoms CPU = 0.000403881 secs 1250 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 27 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2484 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.01 | 12.01 | 12.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8401.3608 0 -8401.3608 3444.3063 31 0 -8433.6512 0 -8433.6512 -3403.1593 Loop time of 0.997199 on 1 procs for 31 steps with 2484 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8401.36084624 -8433.64311645 -8433.65121874 Force two-norm initial, final = 47.6295 0.258064 Force max component initial, final = 6.27977 0.0141694 Final line search alpha, max atom move = 1 0.0141694 Iterations, force evaluations = 31 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96883 | 0.96883 | 0.96883 | 0.0 | 97.16 Neigh | 0.019501 | 0.019501 | 0.019501 | 0.0 | 1.96 Comm | 0.0057163 | 0.0057163 | 0.0057163 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003152 | | | 0.32 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14760 ave 14760 max 14760 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: 789650 ave 789650 max 789650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789650 Ave neighs/atom = 317.895 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.01 | 12.01 | 12.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -8433.6512 0 -8433.6512 -3403.1593 30060.82 33 0 -8433.7006 0 -8433.7006 -927.48248 30008.758 Loop time of 0.072202 on 1 procs for 2 steps with 2484 atoms 110.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8433.65121874 -8433.6992483 -8433.70061491 Force two-norm initial, final = 76.7939 3.82378 Force max component initial, final = 66.913 3.62099 Final line search alpha, max atom move = 0.000103334 0.000374172 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070903 | 0.070903 | 0.070903 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009692 | | | 1.34 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14780 ave 14780 max 14780 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: 789956 ave 789956 max 789956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789956 Ave neighs/atom = 318.018 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8433.7006 0 -8433.7006 -927.48248 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2484 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14780 ave 14780 max 14780 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: 790060 ave 790060 max 790060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790060 Ave neighs/atom = 318.06 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) = 11.52 | 11.52 | 11.52 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 -8433.7006 -8433.7006 37.088501 128.54714 6.2942836 -927.48248 -927.48248 193.23346 -3039.6978 64.016929 2.2506352 941.98777 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2484 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395030 ave 395030 max 395030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790060 ave 790060 max 790060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790060 Ave neighs/atom = 318.06 Neighbor list builds = 0 Dangerous builds = 0 2484 -8433.70061490902 eV 2.25063520187543 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01