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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -41.0315 0) to (20.514 41.0315 3.51812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.82682 4.82682 3.51812 Created 274 atoms create_atoms CPU = 0.000226974 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.82682 4.82682 3.51812 Created 274 atoms create_atoms CPU = 9.799e-05 secs 274 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 ghost atom cutoff = 8 binsize = 4, bins = 6 21 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 ghost atom cutoff = 8 binsize = 4, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2328.1024 0 -2328.1024 32220.187 36 0 -2356.9726 0 -2356.9726 -2678.6186 Loop time of 0.159188 on 1 procs for 36 steps with 540 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2328.10237176 -2356.97040065 -2356.97264864 Force two-norm initial, final = 54.3528 0.139749 Force max component initial, final = 19.5387 0.0182541 Final line search alpha, max atom move = 1 0.0182541 Iterations, force evaluations = 36 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15329 | 0.15329 | 0.15329 | 0.0 | 96.30 Neigh | 0.0027301 | 0.0027301 | 0.0027301 | 0.0 | 1.72 Comm | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001049 | | | 0.66 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5746 ave 5746 max 5746 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: 106704 ave 106704 max 106704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106704 Ave neighs/atom = 197.6 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -2356.9726 0 -2356.9726 -2678.6186 5922.5471 38 0 -2356.9782 0 -2356.9782 -635.90344 5915.5818 Loop time of 0.0146019 on 1 procs for 2 steps with 540 atoms 137.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2356.97264864 -2356.9777408 -2356.978226 Force two-norm initial, final = 12.159 0.145198 Force max component initial, final = 9.85263 0.0210856 Final line search alpha, max atom move = 0.000644677 1.35934e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013942 | 0.013942 | 0.013942 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004776 | | | 3.27 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 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: 106900 ave 106900 max 106900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106900 Ave neighs/atom = 197.963 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 ghost atom cutoff = 8 binsize = 4, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.053 | 5.053 | 5.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2356.9782 0 -2356.9782 -635.90344 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 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: 106924 ave 106924 max 106924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106924 Ave neighs/atom = 198.007 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) = 5.053 | 5.053 | 5.053 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 -2356.9782 -2356.9782 20.510526 82.063017 3.514578 -635.90344 -635.90344 -2.4934632 -1906.8937 1.6768778 2.2203258 242.31649 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53462 ave 53462 max 53462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106924 ave 106924 max 106924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106924 Ave neighs/atom = 198.007 Neighbor list builds = 0 Dangerous builds = 0 540 -2356.97822600348 eV 2.22032579048308 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00