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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -61.8889 0) to (21.8795 61.8889 5.95486) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67247 6.87607 5.95486 Created 434 atoms create_atoms CPU = 0.000315189 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67247 6.87607 5.95486 Created 434 atoms create_atoms CPU = 0.00019002 secs 434 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 ghost atom cutoff = 9 binsize = 4.5, bins = 5 28 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 854 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 ghost atom cutoff = 9 binsize = 4.5, bins = 5 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3172.9882 0 -3172.9882 159.42327 39 0 -3179.9661 0 -3179.9661 -2698.599 Loop time of 0.224068 on 1 procs for 39 steps with 854 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3172.9881872 -3179.96406517 -3179.9660761 Force two-norm initial, final = 11.7715 0.0742725 Force max component initial, final = 3.5693 0.0114293 Final line search alpha, max atom move = 1 0.0114293 Iterations, force evaluations = 39 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21209 | 0.21209 | 0.21209 | 0.0 | 94.65 Neigh | 0.0075793 | 0.0075793 | 0.0075793 | 0.0 | 3.38 Comm | 0.0028548 | 0.0028548 | 0.0028548 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001548 | | | 0.69 Nlocal: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6722 ave 6722 max 6722 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: 145748 ave 145748 max 145748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145748 Ave neighs/atom = 170.665 Neighbor list builds = 2 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.009 | 5.009 | 5.009 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -3179.9661 0 -3179.9661 -2698.599 16126.939 43 0 -3180.033 0 -3180.033 -544.71371 16037.073 Loop time of 0.0186911 on 1 procs for 4 steps with 854 atoms 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3179.9660761 -3180.03272142 -3180.0329844 Force two-norm initial, final = 33.2703 0.0856334 Force max component initial, final = 24.2791 0.0167112 Final line search alpha, max atom move = 0.00122248 2.04291e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017841 | 0.017841 | 0.017841 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006382 | | | 3.41 Nlocal: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6766 ave 6766 max 6766 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: 145776 ave 145776 max 145776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145776 Ave neighs/atom = 170.698 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 ghost atom cutoff = 9 binsize = 4.5, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.148 | 5.148 | 5.148 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3180.033 0 -3180.033 -544.71371 Loop time of 1.19209e-06 on 1 procs for 0 steps with 854 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: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6833 ave 6833 max 6833 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: 146532 ave 146532 max 146532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146532 Ave neighs/atom = 171.583 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) = 5.148 | 5.148 | 5.148 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 -3180.033 -3180.033 21.829788 123.77776 5.9351673 -544.71371 -544.71371 0.4134784 -1635.1616 0.60701056 2.7375623 644.30382 Loop time of 1.19209e-06 on 1 procs for 0 steps with 854 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: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6833 ave 6833 max 6833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73266 ave 73266 max 73266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146532 ave 146532 max 146532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146532 Ave neighs/atom = 171.583 Neighbor list builds = 0 Dangerous builds = 0 854 -3098.00698467963 eV 2.73756228839772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00