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 = 3.58984 3.58984 3.58984 Created orthogonal box = (0 -38.3326 0) to (27.1027 38.3326 5.0768) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23034 6.05194 5.0768 Created 458 atoms create_atoms CPU = 0.000268936 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23034 6.05194 5.0768 Created 458 atoms create_atoms CPU = 0.000154018 secs 458 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 8 21 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 906 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3135.1117 0 -3135.1117 18038.836 78 0 -3171.1848 0 -3171.1848 1690.5153 Loop time of 1.08806 on 1 procs for 78 steps with 906 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3135.11173453 -3171.1817562 -3171.18482998 Force two-norm initial, final = 59.2772 0.185904 Force max component initial, final = 15.7855 0.0498785 Final line search alpha, max atom move = 1 0.0498785 Iterations, force evaluations = 78 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0722 | 1.0722 | 1.0722 | 0.0 | 98.55 Neigh | 0.0069449 | 0.0069449 | 0.0069449 | 0.0 | 0.64 Comm | 0.0055885 | 0.0055885 | 0.0055885 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003297 | | | 0.30 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 145856 ave 145856 max 145856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145856 Ave neighs/atom = 160.989 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -3171.1848 0 -3171.1848 1690.5153 10548.714 79 0 -3171.1863 0 -3171.1863 1127.8832 10553.154 Loop time of 0.0259991 on 1 procs for 1 steps with 906 atoms 115.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3171.18482998 -3171.18482998 -3171.18630694 Force two-norm initial, final = 6.48651 3.20321 Force max component initial, final = 6.46169 3.18459 Final line search alpha, max atom move = 0.000154758 0.000492841 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025614 | 0.025614 | 0.025614 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002794 | | | 1.07 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 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: 145100 ave 145100 max 145100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145100 Ave neighs/atom = 160.155 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.124 | 5.124 | 5.124 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3171.1863 0 -3171.1863 1127.8832 Loop time of 9.53674e-07 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 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: 144764 ave 144764 max 144764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144764 Ave neighs/atom = 159.784 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) = 5.124 | 5.124 | 5.124 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 -3171.1863 -3171.1863 27.10164 76.66511 5.0791253 1127.8832 1127.8832 -483.46446 3911.2503 -44.136188 2.3437068 688.11728 Loop time of 9.53674e-07 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72382 ave 72382 max 72382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144764 ave 144764 max 144764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144764 Ave neighs/atom = 159.784 Neighbor list builds = 0 Dangerous builds = 0 906 -3171.18630693652 eV 2.3437067906196 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01