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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -46.2787 0) to (11.5688 46.2787 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62751 4.62751 3.65836 Created 162 atoms create_atoms CPU = 0.000137091 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62751 4.62751 3.65836 Created 162 atoms create_atoms CPU = 4.41074e-05 secs 162 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 25 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 319 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -1248.4428 0 -1248.4428 23871.101 122 0 -1273.0707 0 -1273.0707 -154.95815 Loop time of 0.241378 on 1 procs for 122 steps with 319 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1248.44276959 -1273.06946473 -1273.07071489 Force two-norm initial, final = 37.5308 0.103291 Force max component initial, final = 9.67739 0.0243901 Final line search alpha, max atom move = 1 0.0243901 Iterations, force evaluations = 122 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2331 | 0.2331 | 0.2331 | 0.0 | 96.57 Neigh | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.37 Comm | 0.0051529 | 0.0051529 | 0.0051529 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002234 | | | 0.93 Nlocal: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056 ave 4056 max 4056 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: 45260 ave 45260 max 45260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45260 Ave neighs/atom = 141.881 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 : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122 0 -1273.0707 0 -1273.0707 -154.95815 3917.2868 168 0 -1274.019 0 -1274.019 -4763.253 3925.7621 Loop time of 0.0540152 on 1 procs for 46 steps with 319 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 = -1273.07071489 -1274.01807875 -1274.01899736 Force two-norm initial, final = 52.0732 1.84496 Force max component initial, final = 49.1018 1.26584 Final line search alpha, max atom move = 0.000931446 0.00117907 Iterations, force evaluations = 46 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049864 | 0.049864 | 0.049864 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003122 | | | 5.78 Nlocal: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3991 ave 3991 max 3991 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: 45780 ave 45780 max 45780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45780 Ave neighs/atom = 143.511 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 3 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1274.019 0 -1274.019 -4763.253 Loop time of 1.19209e-06 on 1 procs for 0 steps with 319 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: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4021 ave 4021 max 4021 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: 46632 ave 46632 max 46632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46632 Ave neighs/atom = 146.182 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) = 4.609 | 4.609 | 4.609 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 -1274.019 -1274.019 11.299017 92.55744 3.7538073 -4763.253 -4763.253 -278.99193 -13480.675 -530.09235 2.2696747 201.99927 Loop time of 1.90735e-06 on 1 procs for 0 steps with 319 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: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4021 ave 4021 max 4021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23316 ave 23316 max 23316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46632 ave 46632 max 46632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46632 Ave neighs/atom = 146.182 Neighbor list builds = 0 Dangerous builds = 0 319 -1274.01899735698 eV 2.2696747182598 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00