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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -63.968 0) to (31.9823 63.968 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67157 4.67157 3.39012 Created 357 atoms create_atoms CPU = 0.000255823 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67157 4.67157 3.39012 Created 357 atoms create_atoms CPU = 0.000118971 secs 357 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 13 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 704 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 13.37 | 13.37 | 13.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -23092.794 0 -23092.794 832551.59 87 0 -25128.743 0 -25128.743 -214073.56 Loop time of 1.17426 on 1 procs for 87 steps with 704 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 = -23092.7943099 -25128.7208417 -25128.7425821 Force two-norm initial, final = 10014.1 2.60188 Force max component initial, final = 5093.93 0.555803 Final line search alpha, max atom move = 0.131968 0.0733485 Iterations, force evaluations = 87 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 96.10 Neigh | 0.016027 | 0.016027 | 0.016027 | 0.0 | 1.36 Comm | 0.024699 | 0.024699 | 0.024699 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005117 | | | 0.44 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26882 ave 26882 max 26882 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: 1.29813e+06 ave 1.29813e+06 max 1.29813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1298126 Ave neighs/atom = 1843.93 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.75 | 13.75 | 13.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -25128.743 0 -25128.743 -214073.56 13871.293 191 0 -25407.393 0 -25407.393 599535.62 13325.066 Loop time of 0.946868 on 1 procs for 104 steps with 704 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -25128.7425821 -25407.3771868 -25407.3933046 Force two-norm initial, final = 6345.94 34.1294 Force max component initial, final = 6342.02 14.7465 Final line search alpha, max atom move = 1.98785e-05 0.000293138 Iterations, force evaluations = 104 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86715 | 0.86715 | 0.86715 | 0.0 | 91.58 Neigh | 0.016364 | 0.016364 | 0.016364 | 0.0 | 1.73 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04557 | | | 4.81 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28514 ave 28514 max 28514 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: 1.3482e+06 ave 1.3482e+06 max 1.3482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348204 Ave neighs/atom = 1915.06 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 13.28 | 13.28 | 13.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -25407.393 0 -25407.393 599535.62 Loop time of 1.19209e-06 on 1 procs for 0 steps with 704 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 | | 1.192e-06 | | |100.00 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28598 ave 28598 max 28598 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: 1.352e+06 ave 1.352e+06 max 1.352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1352002 Ave neighs/atom = 1920.46 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) = 13.28 | 13.28 | 13.28 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 -25407.393 -25407.393 32.913494 127.93597 3.1644827 599535.62 599535.62 953.35358 1799308.6 -1655.0793 2.8108452 2074.0943 Loop time of 9.53674e-07 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28598 ave 28598 max 28598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 676001 ave 676001 max 676001 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.352e+06 ave 1.352e+06 max 1.352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1352002 Ave neighs/atom = 1920.46 Neighbor list builds = 0 Dangerous builds = 0 704 -25407.3933046486 eV 2.81084520339553 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02