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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -30.7185 0) to (21.7194 30.7185 3.75254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.21421 4.58445 3.75254 Created 270 atoms create_atoms CPU = 0.000300884 secs 270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.21421 4.58445 3.75254 Created 270 atoms create_atoms CPU = 0.000163078 secs 270 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 17 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 532 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.522 | 4.522 | 4.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4300.4835 0 -4300.4835 93844.848 56 0 -4421.7697 0 -4421.7697 13000.615 Loop time of 1.47865 on 1 procs for 56 steps with 532 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4300.48347448 -4421.76541058 -4421.76966637 Force two-norm initial, final = 188.002 0.408942 Force max component initial, final = 57.7987 0.0612942 Final line search alpha, max atom move = 0.764747 0.0468746 Iterations, force evaluations = 56 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4703 | 1.4703 | 1.4703 | 0.0 | 99.43 Neigh | 0.0028501 | 0.0028501 | 0.0028501 | 0.0 | 0.19 Comm | 0.0035825 | 0.0035825 | 0.0035825 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001946 | | | 0.13 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068 ave 5068 max 5068 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: 95028 ave 95028 max 95028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95028 Ave neighs/atom = 178.624 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.522 | 4.522 | 4.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -4421.7697 0 -4421.7697 13000.615 5007.278 58 0 -4421.7819 0 -4421.7819 6662.4268 5011.8913 Loop time of 0.078131 on 1 procs for 2 steps with 532 atoms 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4421.76966637 -4421.78163617 -4421.78193573 Force two-norm initial, final = 35.6965 0.422431 Force max component initial, final = 29.3447 0.0907882 Final line search alpha, max atom move = 0.000334003 3.03235e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077539 | 0.077539 | 0.077539 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004392 | | | 0.56 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068 ave 5068 max 5068 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: 94928 ave 94928 max 94928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94928 Ave neighs/atom = 178.436 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.66 | 4.66 | 4.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4421.7819 0 -4421.7819 6662.4268 Loop time of 1.19209e-06 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068 ave 5068 max 5068 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: 94900 ave 94900 max 94900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94900 Ave neighs/atom = 178.383 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) = 4.66 | 4.66 | 4.66 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 -4421.7819 -4421.7819 21.733543 61.436959 3.7535431 6662.4268 6662.4268 -29.041667 20021.659 -5.3367563 2.1453094 433.34329 Loop time of 1.90735e-06 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47450 ave 47450 max 47450 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94900 ave 94900 max 94900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94900 Ave neighs/atom = 178.383 Neighbor list builds = 0 Dangerous builds = 0 532 -4421.7819357272 eV 2.14530936978475 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01