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 = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -43.0581 0) to (43.054 43.0581 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71513 5.71513 4.05018 Created 453 atoms create_atoms CPU = 0.000189066 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71513 5.71513 4.05018 Created 453 atoms create_atoms CPU = 0.000112057 secs 453 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 11 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 892 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3177.712 0 -3177.712 -1253.1129 24 0 -3189.2245 0 -3189.2245 -4468.2189 Loop time of 0.0869799 on 1 procs for 24 steps with 892 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3177.71195508 -3189.22223961 -3189.22450819 Force two-norm initial, final = 10.7485 0.0900209 Force max component initial, final = 3.37289 0.0115148 Final line search alpha, max atom move = 1 0.0115148 Iterations, force evaluations = 24 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084794 | 0.084794 | 0.084794 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008056 | | | 0.93 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 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: 124112 ave 124112 max 124112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124112 Ave neighs/atom = 139.139 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -3189.2245 0 -3189.2245 -4468.2189 15016.631 28 0 -3189.3454 0 -3189.3454 -279.35277 14933.81 Loop time of 0.0154071 on 1 procs for 4 steps with 892 atoms 129.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3189.22450819 -3189.34272535 -3189.34541205 Force two-norm initial, final = 59.1023 4.02369 Force max component initial, final = 46.6958 3.80566 Final line search alpha, max atom move = 0.000180491 0.000686887 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014678 | 0.014678 | 0.014678 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005283 | | | 3.43 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7275 ave 7275 max 7275 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: 124970 ave 124970 max 124970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124970 Ave neighs/atom = 140.101 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3189.3454 0 -3189.3454 -279.35277 Loop time of 9.53674e-07 on 1 procs for 0 steps with 892 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: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7275 ave 7275 max 7275 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: 125016 ave 125016 max 125016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125016 Ave neighs/atom = 140.152 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) = 5.119 | 5.119 | 5.119 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 -3189.3454 -3189.3454 42.981405 86.116124 4.034647 -279.35277 -279.35277 407.6025 -1384.7511 139.09033 2.5936126 192.95374 Loop time of 2.14577e-06 on 1 procs for 0 steps with 892 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 | | 2.146e-06 | | |100.00 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7275 ave 7275 max 7275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62508 ave 62508 max 62508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125016 ave 125016 max 125016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125016 Ave neighs/atom = 140.152 Neighbor list builds = 0 Dangerous builds = 0 892 -3189.34456137535 eV 2.59361261813922 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00