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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -51.0377 0) to (18.0435 51.0377 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92094 5.41276 4.44199 Created 265 atoms create_atoms CPU = 0.000254154 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92094 5.41276 4.44199 Created 265 atoms create_atoms CPU = 0.000182867 secs 265 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 18 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 523 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.362 | 5.362 | 5.362 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3391.066 0 -3391.066 39549.541 197 0 -3528.7433 0 -3528.7433 -17963.756 Loop time of 1.77751 on 1 procs for 197 steps with 523 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3391.06603667 -3528.73996796 -3528.74327954 Force two-norm initial, final = 221.718 0.311498 Force max component initial, final = 71.8192 0.0333852 Final line search alpha, max atom move = 1 0.0333852 Iterations, force evaluations = 197 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7061 | 1.7061 | 1.7061 | 0.0 | 95.98 Neigh | 0.047729 | 0.047729 | 0.047729 | 0.0 | 2.69 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005779 | | | 0.33 Nlocal: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8982 ave 8982 max 8982 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: 211964 ave 211964 max 211964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211964 Ave neighs/atom = 405.285 Neighbor list builds = 10 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 : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.365 | 5.365 | 5.365 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197 0 -3528.7433 0 -3528.7433 -17963.756 8181.2382 233 0 -3543.2878 0 -3543.2878 13706.744 8072.5018 Loop time of 0.189472 on 1 procs for 36 steps with 523 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3528.74327954 -3543.28660448 -3543.28783503 Force two-norm initial, final = 721.374 3.58372 Force max component initial, final = 657.72 1.53426 Final line search alpha, max atom move = 0.000190724 0.00029262 Iterations, force evaluations = 36 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18315 | 0.18315 | 0.18315 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00463 | | | 2.44 Nlocal: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8988 ave 8988 max 8988 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: 211222 ave 211222 max 211222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211222 Ave neighs/atom = 403.866 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.503 | 5.503 | 5.503 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3543.2878 0 -3543.2878 13706.744 Loop time of 9.53674e-07 on 1 procs for 0 steps with 523 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: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9094 ave 9094 max 9094 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: 215942 ave 215942 max 215942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215942 Ave neighs/atom = 412.891 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) = 5.503 | 5.503 | 5.503 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 -3543.2878 -3543.2878 17.45915 102.07549 4.5296389 13706.744 13706.744 -294.64905 41246.485 168.39708 2.6018744 1054.4206 Loop time of 9.53674e-07 on 1 procs for 0 steps with 523 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: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9094 ave 9094 max 9094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107971 ave 107971 max 107971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215942 ave 215942 max 215942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215942 Ave neighs/atom = 412.891 Neighbor list builds = 0 Dangerous builds = 0 523 -3543.28783503098 eV 2.60187441364224 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02