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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -38.8529 0) to (27.4706 38.8529 5.14571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.30134 6.1341 5.14571 Created 458 atoms create_atoms CPU = 0.000370979 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.30134 6.1341 5.14571 Created 458 atoms create_atoms CPU = 0.00029397 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 17 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 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 17 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) = 5.414 | 5.414 | 5.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3050.2032 0 -3050.2032 7856.6351 36 0 -3069.8458 0 -3069.8458 -2700.9019 Loop time of 0.40704 on 1 procs for 36 steps with 906 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3050.20324198 -3069.84312044 -3069.84583187 Force two-norm initial, final = 36.2187 0.148306 Force max component initial, final = 9.99939 0.021089 Final line search alpha, max atom move = 1 0.021089 Iterations, force evaluations = 36 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39549 | 0.39549 | 0.39549 | 0.0 | 97.16 Neigh | 0.0069909 | 0.0069909 | 0.0069909 | 0.0 | 1.72 Comm | 0.0029774 | 0.0029774 | 0.0029774 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001581 | | | 0.39 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7743 ave 7743 max 7743 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: 286464 ave 286464 max 286464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286464 Ave neighs/atom = 316.185 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -3069.8458 0 -3069.8458 -2700.9019 10984.168 39 0 -3069.8745 0 -3069.8745 99.226712 10962.683 Loop time of 0.0467901 on 1 procs for 3 steps with 906 atoms 106.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3069.84583187 -3069.87289199 -3069.87445809 Force two-norm initial, final = 31.7985 0.165272 Force max component initial, final = 28.0963 0.0185755 Final line search alpha, max atom move = 0.000134089 2.49077e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04568 | 0.04568 | 0.04568 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000839 | | | 1.79 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7734 ave 7734 max 7734 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: 286732 ave 286732 max 286732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286732 Ave neighs/atom = 316.481 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 = 6 17 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3069.8745 0 -3069.8745 99.226712 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: 7743 ave 7743 max 7743 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: 286776 ave 286776 max 286776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286776 Ave neighs/atom = 316.53 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) = 5.552 | 5.552 | 5.552 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 -3069.8745 -3069.8745 27.412234 77.705838 5.1465808 99.226712 99.226712 -0.12014566 299.18295 -1.3826708 2.2661057 662.96799 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7743 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143388 ave 143388 max 143388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286776 ave 286776 max 286776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286776 Ave neighs/atom = 316.53 Neighbor list builds = 0 Dangerous builds = 0 906 -3069.87445809438 eV 2.26610572297691 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00