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 -37.9151 0) to (18.9558 37.9151 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57553 4.57553 3.52 Created 234 atoms create_atoms CPU = 0.000164032 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57553 4.57553 3.52 Created 234 atoms create_atoms CPU = 6.19888e-05 secs 234 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 = 6 23 2 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 12 atoms, new total = 456 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 = 6 23 2 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2004.3435 0 -2004.3435 6184.1528 58 0 -2016.9734 0 -2016.9734 -14291.495 Loop time of 0.124404 on 1 procs for 58 steps with 456 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2004.34349999 -2016.97185552 -2016.97343842 Force two-norm initial, final = 26.1915 0.143097 Force max component initial, final = 7.46426 0.0261845 Final line search alpha, max atom move = 1 0.0261845 Iterations, force evaluations = 58 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11941 | 0.11941 | 0.11941 | 0.0 | 95.99 Neigh | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.96 Comm | 0.0024803 | 0.0024803 | 0.0024803 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001313 | | | 1.06 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4159 ave 4159 max 4159 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: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 130.851 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -2016.9734 0 -2016.9734 -14291.495 5059.7171 63 0 -2017.1176 0 -2017.1176 -2398.2311 5025.4689 Loop time of 0.010798 on 1 procs for 5 steps with 456 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2016.97343842 -2017.11706729 -2017.11761941 Force two-norm initial, final = 59.9781 0.225542 Force max component initial, final = 42.9721 0.0497195 Final line search alpha, max atom move = 0.000756188 3.75973e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099556 | 0.0099556 | 0.0099556 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006478 | | | 6.00 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4184 ave 4184 max 4184 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: 59804 ave 59804 max 59804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59804 Ave neighs/atom = 131.149 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 = 6 23 2 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) = 4.611 | 4.611 | 4.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2017.1176 0 -2017.1176 -2398.2311 Loop time of 2.14577e-06 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4184 ave 4184 max 4184 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: 59852 ave 59852 max 59852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59852 Ave neighs/atom = 131.254 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) = 4.611 | 4.611 | 4.611 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 -2017.1176 -2017.1176 18.902348 75.830157 3.5060563 -2398.2311 -2398.2311 -10.698002 -7188.1477 4.1524561 2.2444149 300.57759 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4184 ave 4184 max 4184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29926 ave 29926 max 29926 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59852 ave 59852 max 59852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59852 Ave neighs/atom = 131.254 Neighbor list builds = 0 Dangerous builds = 0 456 -2017.11761941148 eV 2.24441494844599 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00