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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -46.9167 0) to (38.3047 46.9167 7.76518) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7225 4.49856 5.17679 Created 877 atoms create_atoms CPU = 0.000295877 secs 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7225 4.49856 5.17679 Created 877 atoms create_atoms CPU = 0.000182867 secs 877 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 11 27 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1736 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18600.773 0 -18600.773 6753.3247 86 0 -18754.462 0 -18754.462 -7037.5499 Loop time of 41.4721 on 1 procs for 86 steps with 1736 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18600.7734679 -18754.4444397 -18754.4621536 Force two-norm initial, final = 124.693 0.460463 Force max component initial, final = 22.5425 0.108816 Final line search alpha, max atom move = 1 0.108816 Iterations, force evaluations = 86 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.446 | 41.446 | 41.446 | 0.0 | 99.94 Neigh | 0.01563 | 0.01563 | 0.01563 | 0.0 | 0.04 Comm | 0.0052285 | 0.0052285 | 0.0052285 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005343 | | | 0.01 Nlocal: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033 ave 6033 max 6033 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: 189854 ave 189854 max 189854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189854 Ave neighs/atom = 109.363 Neighbor list builds = 3 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -18754.462 0 -18754.462 -7037.5499 27910.09 88 0 -18754.603 0 -18754.603 -1101.0992 27843.996 Loop time of 1.07807 on 1 procs for 2 steps with 1736 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 = -18754.4621536 -18754.5929862 -18754.6032466 Force two-norm initial, final = 166.702 9.59966 Force max component initial, final = 133.325 8.76502 Final line search alpha, max atom move = 2.50242e-05 0.000219337 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0775 | 1.0775 | 1.0775 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004606 | | | 0.04 Nlocal: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 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: 190016 ave 190016 max 190016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190016 Ave neighs/atom = 109.456 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 5.281 | 5.281 | 5.281 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18754.603 0 -18754.603 -1101.0992 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1736 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: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6029 ave 6029 max 6029 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: 190092 ave 190092 max 190092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190092 Ave neighs/atom = 109.5 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) = 5.281 | 5.281 | 5.281 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 -18754.603 -18754.603 38.249955 93.833373 7.7578845 -1101.0992 -1101.0992 -223.17107 -3584.0023 503.87578 2.4664556 1407.8164 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1736 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: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6029 ave 6029 max 6029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95046 ave 95046 max 95046 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190092 ave 190092 max 190092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190092 Ave neighs/atom = 109.5 Neighbor list builds = 0 Dangerous builds = 0 1736 -11419.2288936301 eV 2.46645562369723 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:43