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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -36.3451 0) to (25.6978 36.3451 4.03802) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75885 4.93536 4.03802 Created 326 atoms create_atoms CPU = 0.000274181 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75885 4.93536 4.03802 Created 326 atoms create_atoms CPU = 0.000225067 secs 326 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 20 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 644 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.53 | 4.53 | 4.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2528.4813 0 -2528.4813 21051.77 14 0 -2567.4175 0 -2567.4175 1650.1414 Loop time of 0.057786 on 1 procs for 14 steps with 644 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2528.48128304 -2567.41550132 -2567.41751326 Force two-norm initial, final = 110.828 0.181515 Force max component initial, final = 37.8823 0.0573816 Final line search alpha, max atom move = 1 0.0573816 Iterations, force evaluations = 14 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056445 | 0.056445 | 0.056445 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004876 | | | 0.84 Nlocal: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 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: 87400 ave 87400 max 87400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87400 Ave neighs/atom = 135.714 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.53 | 4.53 | 4.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -2567.4175 0 -2567.4175 1650.1414 7542.9321 15 0 -2567.4183 0 -2567.4183 2215.9236 7540.4653 Loop time of 0.00493598 on 1 procs for 1 steps with 644 atoms 202.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2567.41751326 -2567.41751326 -2567.41832983 Force two-norm initial, final = 4.71056 1.87105 Force max component initial, final = 4.70047 1.85979 Final line search alpha, max atom move = 0.000212745 0.000395661 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004673 | 0.004673 | 0.004673 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001907 | | | 3.86 Nlocal: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 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: 87664 ave 87664 max 87664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87664 Ave neighs/atom = 136.124 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2567.4183 0 -2567.4183 2215.9236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 644 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: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 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: 87664 ave 87664 max 87664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87664 Ave neighs/atom = 136.124 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) = 4.668 | 4.668 | 4.668 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 -2567.4183 -2567.4183 25.698285 72.690108 4.0366277 2215.9236 2215.9236 395.17101 6231.893 20.706659 2.2314895 470.43503 Loop time of 9.53674e-07 on 1 procs for 0 steps with 644 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: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43832 ave 43832 max 43832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87664 ave 87664 max 87664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87664 Ave neighs/atom = 136.124 Neighbor list builds = 0 Dangerous builds = 0 644 -2567.41832983491 eV 2.23148949329172 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00