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 = 3.52 3.52 3.52 Created orthogonal box = (0 -35.2035 0) to (4.97803 35.2035 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97803 3.52 4.97803 Created 84 atoms create_atoms CPU = 0.000159025 secs 84 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97803 3.52 4.97803 Created 84 atoms create_atoms CPU = 4.1008e-05 secs 84 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 21 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 168 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -657.74388 0 -657.74388 191809.71 14 0 -759.09021 0 -759.09021 -789168.94 Loop time of 0.070734 on 1 procs for 14 steps with 168 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -657.743878406 -759.089710878 -759.090212993 Force two-norm initial, final = 39.3609 154.635 Force max component initial, final = 7.5596 30.7473 Final line search alpha, max atom move = 7.12214e-07 2.18987e-05 Iterations, force evaluations = 14 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06807 | 0.06807 | 0.06807 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020063 | 0.0020063 | 0.0020063 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006576 | | | 0.93 Nlocal: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282 ave 2282 max 2282 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: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 138.571 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) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -759.09021 0 -759.09021 -789168.94 1744.7428 15 0 -759.09032 0 -759.09032 -652794.59 1744.7425 Loop time of 0.00619698 on 1 procs for 1 steps with 168 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -759.090212993 -759.090212993 -759.090318989 Force two-norm initial, final = 932.909 764.398 Force max component initial, final = 650.541 532.455 Final line search alpha, max atom move = 1.20092e-08 6.39437e-06 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0056095 | 0.0056095 | 0.0056095 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000428 | | | 6.91 Nlocal: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282 ave 2282 max 2282 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: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 138.952 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 4.564 | 4.564 | 4.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -759.09032 0 -759.09032 -652794.59 Loop time of 9.53674e-07 on 1 procs for 0 steps with 168 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: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282 ave 2282 max 2282 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: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 138.952 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) = 4.564 | 4.564 | 4.564 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 -759.09032 -759.09032 4.9780313 70.40704 4.9780313 -652794.59 -652794.59 -488946.99 -980489.8 -488946.99 2.0108149 141.24084 Loop time of 1.90735e-06 on 1 procs for 0 steps with 168 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: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11672 ave 11672 max 11672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 138.952 Neighbor list builds = 0 Dangerous builds = 0 168 -759.090318988615 eV 2.01081492917621 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00