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 -43.29 0) to (53.0147 43.29 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05883 5.56539 5.97408 Created 1689 atoms create_atoms CPU = 0.000715971 secs 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05883 5.56539 5.97408 Created 1689 atoms create_atoms CPU = 0.000636101 secs 1689 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 = 15 24 3 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 33 atoms, new total = 3345 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 = 15 24 3 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) = 6.534 | 6.534 | 6.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13220.354 0 -13220.354 6699.8918 801 0 -13553.19 0 -13553.19 -66526.946 Loop time of 15.0374 on 1 procs for 801 steps with 3345 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 = -13220.3539904 -13553.1776996 -13553.1897633 Force two-norm initial, final = 77.907 0.35642 Force max component initial, final = 6.7869 0.0354675 Final line search alpha, max atom move = 0.918787 0.0325871 Iterations, force evaluations = 801 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.596 | 14.596 | 14.596 | 0.0 | 97.07 Neigh | 0.24727 | 0.24727 | 0.24727 | 0.0 | 1.64 Comm | 0.093608 | 0.093608 | 0.093608 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1004 | | | 0.67 Nlocal: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 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: 460174 ave 460174 max 460174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460174 Ave neighs/atom = 137.571 Neighbor list builds = 19 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 : 801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.537 | 6.537 | 6.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 801 0 -13553.19 0 -13553.19 -66526.946 41131.735 846 0 -13604.69 0 -13604.69 -30565.65 40277.953 Loop time of 0.401537 on 1 procs for 45 steps with 3345 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13553.1897633 -13604.688828 -13604.6902451 Force two-norm initial, final = 2405.88 5.9121 Force max component initial, final = 2405.69 2.81041 Final line search alpha, max atom move = 0.000200551 0.000563633 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36359 | 0.36359 | 0.36359 | 0.0 | 90.55 Neigh | 0.02415 | 0.02415 | 0.02415 | 0.0 | 6.01 Comm | 0.0026896 | 0.0026896 | 0.0026896 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01111 | | | 2.77 Nlocal: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9798 ave 9798 max 9798 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: 467612 ave 467612 max 467612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467612 Ave neighs/atom = 139.794 Neighbor list builds = 2 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 = 14 24 3 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) = 6.673 | 6.673 | 6.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13604.69 0 -13604.69 -30565.65 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3345 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: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9797 ave 9797 max 9797 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: 469802 ave 469802 max 469802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469802 Ave neighs/atom = 140.449 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) = 6.673 | 6.673 | 6.673 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 -13604.69 -13604.69 50.767824 86.58003 9.1634942 -30565.65 -30565.65 83.706264 -91666.338 -114.31724 2.2683955 2780.3038 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3345 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 | | 1.907e-06 | | |100.00 Nlocal: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9797 ave 9797 max 9797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234901 ave 234901 max 234901 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469802 ave 469802 max 469802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469802 Ave neighs/atom = 140.449 Neighbor list builds = 0 Dangerous builds = 0 3345 -13604.6902451328 eV 2.26839547706972 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15