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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -64.2827 0) to (37.1115 64.2827 6.30308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70947 5.76863 6.30308 Created 1249 atoms create_atoms CPU = 0.000507116 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70947 5.76863 6.30308 Created 1249 atoms create_atoms CPU = 0.000416994 secs 1249 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 13 atoms, new total = 2485 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 -8104.8506 0 -8104.8506 3314.9317 43 0 -8129.1526 0 -8129.1526 -1000.0834 Loop time of 1.40338 on 1 procs for 43 steps with 2485 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8104.85058063 -8129.14451391 -8129.15258292 Force two-norm initial, final = 39.8098 0.231026 Force max component initial, final = 5.36104 0.0270515 Final line search alpha, max atom move = 0.556124 0.015044 Iterations, force evaluations = 43 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3708 | 1.3708 | 1.3708 | 0.0 | 97.68 Neigh | 0.02017 | 0.02017 | 0.02017 | 0.0 | 1.44 Comm | 0.0078528 | 0.0078528 | 0.0078528 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004567 | | | 0.33 Nlocal: 2485 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 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: 789750 ave 789750 max 789750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789750 Ave neighs/atom = 317.807 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 : 43 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 43 0 -8129.1526 0 -8129.1526 -1000.0834 30073.627 45 0 -8129.1641 0 -8129.1641 -180.13509 30056.593 Loop time of 0.0694609 on 1 procs for 2 steps with 2485 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8129.15258292 -8129.16282014 -8129.16410944 Force two-norm initial, final = 32.9015 0.236599 Force max component initial, final = 32.5386 0.0453724 Final line search alpha, max atom move = 0.000111521 5.05998e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068124 | 0.068124 | 0.068124 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009615 | | | 1.38 Nlocal: 2485 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14795 ave 14795 max 14795 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: 789838 ave 789838 max 789838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789838 Ave neighs/atom = 317.842 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 -8129.1641 0 -8129.1641 -180.13509 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2485 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: 2485 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14795 ave 14795 max 14795 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: 789854 ave 789854 max 789854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789854 Ave neighs/atom = 317.849 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 -8129.1641 -8129.1641 37.1177 128.5654 6.2984632 -180.13509 -180.13509 -2.418991 -537.64853 -0.33775734 2.2462195 951.72551 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2485 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: 2485 ave 2485 max 2485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394927 ave 394927 max 394927 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789854 ave 789854 max 789854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789854 Ave neighs/atom = 317.849 Neighbor list builds = 0 Dangerous builds = 0 2485 -8129.16410943992 eV 2.24621947086005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01