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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -42.1609 0) to (21.0787 42.1609 3.61496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95968 4.95968 3.61496 Created 274 atoms create_atoms CPU = 0.000164986 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95968 4.95968 3.61496 Created 274 atoms create_atoms CPU = 6.58035e-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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 20 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 536 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 4.922 | 4.922 | 4.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1883.4643 0 -1883.4643 -2555.1545 30 0 -1890.1239 0 -1890.1239 -9120.8931 Loop time of 0.141908 on 1 procs for 30 steps with 536 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1883.46427169 -1890.12220068 -1890.12386707 Force two-norm initial, final = 10.3954 0.117559 Force max component initial, final = 2.88197 0.0124933 Final line search alpha, max atom move = 1 0.0124933 Iterations, force evaluations = 30 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1357 | 0.1357 | 0.1357 | 0.0 | 95.62 Neigh | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 2.20 Comm | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008914 | | | 0.63 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6436 ave 6436 max 6436 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: 107868 ave 107868 max 107868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107868 Ave neighs/atom = 201.246 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.922 | 4.922 | 4.922 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1890.1239 0 -1890.1239 -9120.8931 6425.2007 36 0 -1890.2297 0 -1890.2297 -1175.9099 6388.4903 Loop time of 0.023299 on 1 procs for 6 steps with 536 atoms 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1890.12386707 -1890.22880996 -1890.22968851 Force two-norm initial, final = 48.166 0.995423 Force max component initial, final = 37.7639 0.956168 Final line search alpha, max atom move = 0.000239292 0.000228804 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022116 | 0.022116 | 0.022116 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008714 | | | 3.74 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6436 ave 6436 max 6436 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: 107360 ave 107360 max 107360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107360 Ave neighs/atom = 200.299 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.06 | 5.06 | 5.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1890.2297 0 -1890.2297 -1175.9099 Loop time of 1.90735e-06 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6436 ave 6436 max 6436 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: 111324 ave 111324 max 111324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111324 Ave neighs/atom = 207.694 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) = 5.06 | 5.06 | 5.06 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 -1890.2297 -1890.2297 21.06565 84.321865 3.5965256 -1175.9099 -1175.9099 239.65046 -3818.8878 51.507696 2.3410055 274.73428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6436 ave 6436 max 6436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55662 ave 55662 max 55662 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111324 ave 111324 max 111324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111324 Ave neighs/atom = 207.694 Neighbor list builds = 0 Dangerous builds = 0 536 -1890.22968851087 eV 2.34100545416525 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00