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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -33.9133 0) to (41.5316 33.9133 7.02012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74647 4.35991 4.68008 Created 841 atoms create_atoms CPU = 0.000451088 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74647 4.35991 4.68008 Created 841 atoms create_atoms CPU = 0.000346899 secs 841 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 18 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1669 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6816.8573 0 -6816.8573 60243.271 90 0 -7109.5148 0 -7109.5148 501.1948 Loop time of 0.846234 on 1 procs for 90 steps with 1669 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6816.85726643 -7109.50875658 -7109.51484461 Force two-norm initial, final = 343.385 0.313023 Force max component initial, final = 67.0911 0.0784195 Final line search alpha, max atom move = 1 0.0784195 Iterations, force evaluations = 90 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82 | 0.82 | 0.82 | 0.0 | 96.90 Neigh | 0.01272 | 0.01272 | 0.01272 | 0.0 | 1.50 Comm | 0.0074716 | 0.0074716 | 0.0074716 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00604 | | | 0.71 Nlocal: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 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: 273854 ave 273854 max 273854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273854 Ave neighs/atom = 164.083 Neighbor list builds = 2 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -7109.5148 0 -7109.5148 501.1948 19775.293 92 0 -7109.5224 0 -7109.5224 998.62212 19769.126 Loop time of 0.027266 on 1 procs for 2 steps with 1669 atoms 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7109.51484461 -7109.52195651 -7109.52241333 Force two-norm initial, final = 20.4959 0.322746 Force max component initial, final = 19.6654 0.0757008 Final line search alpha, max atom move = 0.000159207 1.20521e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02634 | 0.02634 | 0.02634 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007181 | | | 2.63 Nlocal: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 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: 274070 ave 274070 max 274070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274070 Ave neighs/atom = 164.212 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.683 | 5.683 | 5.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7109.5224 0 -7109.5224 998.62212 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1669 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: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 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: 274078 ave 274078 max 274078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274078 Ave neighs/atom = 164.217 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) = 5.683 | 5.683 | 5.683 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 -7109.5224 -7109.5224 41.546252 67.826545 7.0154563 998.62212 998.62212 -3.2812756 3002.5906 -3.442938 2.2723311 1679.823 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1669 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: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137039 ave 137039 max 137039 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274078 ave 274078 max 274078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274078 Ave neighs/atom = 164.217 Neighbor list builds = 0 Dangerous builds = 0 1669 -7109.52241332716 eV 2.27233106905175 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00