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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -49.0118 0) to (40.0153 49.0118 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93339 4.69945 5.40796 Created 1757 atoms create_atoms CPU = 0.000380993 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93339 4.69945 5.40796 Created 1757 atoms create_atoms CPU = 0.000339985 secs 1757 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 27 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 66 atoms, new total = 3448 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 7.514 | 7.514 | 7.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13224.72 0 -13224.72 12696.529 233 0 -13463.437 0 -13463.437 227651.32 Loop time of 8.80367 on 1 procs for 233 steps with 3448 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13224.7198518 -13463.4256544 -13463.4368168 Force two-norm initial, final = 131.189 0.625503 Force max component initial, final = 19.5662 0.0544054 Final line search alpha, max atom move = 0.320043 0.0174121 Iterations, force evaluations = 233 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6787 | 8.6787 | 8.6787 | 0.0 | 98.58 Neigh | 0.056159 | 0.056159 | 0.056159 | 0.0 | 0.64 Comm | 0.035245 | 0.035245 | 0.035245 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03361 | | | 0.38 Nlocal: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12069 ave 12069 max 12069 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: 655450 ave 655450 max 655450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 655450 Ave neighs/atom = 190.096 Neighbor list builds = 3 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 : 233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.514 | 7.514 | 7.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233 0 -13463.437 0 -13463.437 227651.32 31818.636 561 0 -13662.903 0 -13662.903 17777.201 37323.848 Loop time of 6.95044 on 1 procs for 328 steps with 3448 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13463.4368168 -13662.8930597 -13662.9030197 Force two-norm initial, final = 6050.56 36.1158 Force max component initial, final = 4912.36 27.0084 Final line search alpha, max atom move = 6.87076e-05 0.00185569 Iterations, force evaluations = 328 365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6882 | 6.6882 | 6.6882 | 0.0 | 96.23 Neigh | 0.12387 | 0.12387 | 0.12387 | 0.0 | 1.78 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1129 | | | 1.62 Nlocal: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11517 ave 11517 max 11517 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: 568540 ave 568540 max 568540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568540 Ave neighs/atom = 164.89 Neighbor list builds = 8 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 13 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 7.266 | 7.266 | 7.266 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13662.903 0 -13662.903 17777.201 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3448 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: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11513 ave 11513 max 11513 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: 568076 ave 568076 max 568076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568076 Ave neighs/atom = 164.755 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) = 7.266 | 7.266 | 7.266 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 -13662.903 -13662.903 48.323555 98.023627 7.8794655 17777.201 17777.201 473.01453 51732.442 1126.1477 2.1878016 10177.648 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3448 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: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11513 ave 11513 max 11513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 284038 ave 284038 max 284038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568076 ave 568076 max 568076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568076 Ave neighs/atom = 164.755 Neighbor list builds = 0 Dangerous builds = 0 3448 -13662.903019741 eV 2.18780157535689 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16