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 = 3.52 3.52 3.52 Created orthogonal box = (0 -42.5359 0) to (52.0913 42.5359 8.62221) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1755 atoms create_atoms CPU = 0.000732183 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1755 atoms create_atoms CPU = 0.000622034 secs 1755 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 23 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3456 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 7.379 | 7.379 | 7.379 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15241.694 0 -15241.694 2955.1539 56 0 -15327.86 0 -15327.86 -14159.056 Loop time of 1.30418 on 1 procs for 56 steps with 3456 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15241.6940931 -15327.8451705 -15327.8601461 Force two-norm initial, final = 88.5111 0.514406 Force max component initial, final = 15.8846 0.134163 Final line search alpha, max atom move = 1 0.134163 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2715 | 1.2715 | 1.2715 | 0.0 | 97.50 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 1.37 Comm | 0.0071108 | 0.0071108 | 0.0071108 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007629 | | | 0.58 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10959 ave 10959 max 10959 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: 595664 ave 595664 max 595664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595664 Ave neighs/atom = 172.356 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.379 | 7.379 | 7.379 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -15327.86 0 -15327.86 -14159.056 38209.241 61 0 -15329.084 0 -15329.084 -1646.8775 37939.106 Loop time of 0.0859189 on 1 procs for 5 steps with 3456 atoms 104.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15327.8601461 -15329.0790662 -15329.0837641 Force two-norm initial, final = 482.262 7.03384 Force max component initial, final = 373.193 6.54763 Final line search alpha, max atom move = 4.69274e-05 0.000307263 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083394 | 0.083394 | 0.083394 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002073 | | | 2.41 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10991 ave 10991 max 10991 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: 595260 ave 595260 max 595260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595260 Ave neighs/atom = 172.24 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 7.517 | 7.517 | 7.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15329.084 0 -15329.084 -1646.8775 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11007 ave 11007 max 11007 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: 596886 ave 596886 max 596886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596886 Ave neighs/atom = 172.71 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) = 7.517 | 7.517 | 7.517 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 -15329.084 -15329.084 51.863009 85.071708 8.5989263 -1646.8775 -1646.8775 104.06561 -5320.4594 275.76129 2.2482317 1615.7213 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3456 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 | | 2.146e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11007 ave 11007 max 11007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298443 ave 298443 max 298443 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596886 ave 596886 max 596886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596886 Ave neighs/atom = 172.71 Neighbor list builds = 0 Dangerous builds = 0 3456 -15203.1049036949 eV 2.24823172175741 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01