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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -44.1455 0) to (22.071 44.1455 3.62844) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.17559 4.17559 3.62844 Created 298 atoms create_atoms CPU = 0.000207901 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.17559 4.17559 3.62844 Created 298 atoms create_atoms CPU = 8.29697e-05 secs 298 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 6 24 1 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 596 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2396.8863 0 -2396.8863 73716.713 30 0 -2492.5545 0 -2492.5545 9454.6893 Loop time of 0.080807 on 1 procs for 30 steps with 596 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2396.88634872 -2492.55261684 -2492.55452789 Force two-norm initial, final = 93.4876 0.143091 Force max component initial, final = 17.7765 0.0197454 Final line search alpha, max atom move = 1 0.0197454 Iterations, force evaluations = 30 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078703 | 0.078703 | 0.078703 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007739 | | | 0.96 Nlocal: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5304 ave 5304 max 5304 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: 84496 ave 84496 max 84496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84496 Ave neighs/atom = 141.772 Neighbor list builds = 0 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -2492.5545 0 -2492.5545 9454.6893 7070.6287 382 0 -2504.4194 0 -2504.4194 10516.115 7000.7348 Loop time of 0.895102 on 1 procs for 352 steps with 596 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2492.55452789 -2504.41724063 -2504.41937199 Force two-norm initial, final = 132.007 5.28679 Force max component initial, final = 131.939 2.77128 Final line search alpha, max atom move = 0.000385896 0.00106943 Iterations, force evaluations = 352 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8403 | 0.8403 | 0.8403 | 0.0 | 93.88 Neigh | 0.002604 | 0.002604 | 0.002604 | 0.0 | 0.29 Comm | 0.012084 | 0.012084 | 0.012084 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04012 | | | 4.48 Nlocal: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 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: 89768 ave 89768 max 89768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89768 Ave neighs/atom = 150.617 Neighbor list builds = 1 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.661 | 4.661 | 4.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2504.4194 0 -2504.4194 10516.115 Loop time of 9.53674e-07 on 1 procs for 0 steps with 596 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: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524 ave 5524 max 5524 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: 92528 ave 92528 max 92528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92528 Ave neighs/atom = 155.248 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) = 4.661 | 4.661 | 4.661 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 -2504.4194 -2504.4194 20.248067 88.291065 3.9160056 10516.115 10516.115 -581.84822 32780.181 -649.98659 2.3571928 320.49638 Loop time of 9.53674e-07 on 1 procs for 0 steps with 596 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: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524 ave 5524 max 5524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46264 ave 46264 max 46264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92528 ave 92528 max 92528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92528 Ave neighs/atom = 155.248 Neighbor list builds = 0 Dangerous builds = 0 596 -2504.41937199339 eV 2.35719284269281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01