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 -60.9717 0) to (24.8902 60.9717 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97364 5.28391 5.74814 Created 1205 atoms create_atoms CPU = 0.000581026 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97364 5.28391 5.74814 Created 1205 atoms create_atoms CPU = 0.000438929 secs 1205 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 36 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2384 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.021 | 6.021 | 6.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10535.114 0 -10535.114 6785.8547 30 0 -10582.604 0 -10582.604 -6829.4533 Loop time of 0.32171 on 1 procs for 30 steps with 2384 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10535.1135765 -10582.5941623 -10582.6043114 Force two-norm initial, final = 55.0325 0.387399 Force max component initial, final = 8.28061 0.0361999 Final line search alpha, max atom move = 1 0.0361999 Iterations, force evaluations = 30 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30569 | 0.30569 | 0.30569 | 0.0 | 95.02 Neigh | 0.0096722 | 0.0096722 | 0.0096722 | 0.0 | 3.01 Comm | 0.0030749 | 0.0030749 | 0.0030749 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003269 | | | 1.02 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8222 ave 8222 max 8222 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: 314848 ave 314848 max 314848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314848 Ave neighs/atom = 132.067 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.021 | 6.021 | 6.021 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -10582.604 0 -10582.604 -6829.4533 26170.033 33 0 -10582.772 0 -10582.772 -1359.1019 26089.893 Loop time of 0.036432 on 1 procs for 3 steps with 2384 atoms 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10582.6043114 -10582.771044 -10582.7717532 Force two-norm initial, final = 150.821 0.401174 Force max component initial, final = 118.269 0.0446962 Final line search alpha, max atom move = 0.00016725 7.47545e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034788 | 0.034788 | 0.034788 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001328 | | | 3.64 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8232 ave 8232 max 8232 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: 314892 ave 314892 max 314892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314892 Ave neighs/atom = 132.086 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.159 | 6.159 | 6.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10582.772 0 -10582.772 -1359.1019 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8232 ave 8232 max 8232 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: 315108 ave 315108 max 315108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315108 Ave neighs/atom = 132.176 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) = 6.159 | 6.159 | 6.159 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 -10582.772 -10582.772 24.861521 121.94341 8.6057012 -1359.1019 -1359.1019 -2.7416303 -4073.6912 -0.87297827 2.3564736 851.68504 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8232 ave 8232 max 8232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157554 ave 157554 max 157554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315108 ave 315108 max 315108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315108 Ave neighs/atom = 132.176 Neighbor list builds = 0 Dangerous builds = 0 2384 -10582.7717531571 eV 2.35647361624211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00