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 = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -54.7246 0) to (27.3603 54.7246 3.86934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.37766 4.37766 3.86934 Created 402 atoms create_atoms CPU = 0.000232935 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.37766 4.37766 3.86934 Created 402 atoms create_atoms CPU = 0.000105858 secs 402 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 7 27 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 796 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 4.972 | 4.972 | 4.972 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2508.9491 0 -2508.9491 15494.496 19 0 -2542.5588 0 -2542.5588 -900.48131 Loop time of 0.07301 on 1 procs for 19 steps with 796 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2508.94911857 -2542.55633786 -2542.55881936 Force two-norm initial, final = 51.9022 0.149231 Force max component initial, final = 14.8696 0.028675 Final line search alpha, max atom move = 1 0.028675 Iterations, force evaluations = 19 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071344 | 0.071344 | 0.071344 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005789 | | | 0.79 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 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: 111744 ave 111744 max 111744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111744 Ave neighs/atom = 140.382 Neighbor list builds = 0 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.972 | 4.972 | 4.972 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -2542.5588 0 -2542.5588 -900.48131 11586.983 20 0 -2542.5602 0 -2542.5602 -174.74088 11581.223 Loop time of 0.00738811 on 1 procs for 1 steps with 796 atoms 135.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2542.55881936 -2542.55881936 -2542.56023081 Force two-norm initial, final = 7.98704 0.176377 Force max component initial, final = 5.69355 0.0825927 Final line search alpha, max atom move = 0.000175637 1.45064e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0070784 | 0.0070784 | 0.0070784 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00021 | | | 2.84 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 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: 115404 ave 115404 max 115404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115404 Ave neighs/atom = 144.98 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2542.5602 0 -2542.5602 -174.74088 Loop time of 1.19209e-06 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 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: 115600 ave 115600 max 115600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115600 Ave neighs/atom = 145.226 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) = 5.11 | 5.11 | 5.11 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 -2542.5602 -2542.5602 27.353599 109.44912 3.868367 -174.74088 -174.74088 5.1285641 -517.928 -11.423222 2.5255202 235.78889 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57800 ave 57800 max 57800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115600 ave 115600 max 115600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115600 Ave neighs/atom = 145.226 Neighbor list builds = 0 Dangerous builds = 0 796 -2542.56023081158 eV 2.52552019755776 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00