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 = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -43.8116 0) to (14.6025 43.8116 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61635 5.61635 4.05001 Created 158 atoms create_atoms CPU = 0.000221014 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61635 5.61635 4.05001 Created 158 atoms create_atoms CPU = 9.98974e-05 secs 158 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 4 24 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 7.58441 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 310 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1034.2544 0 -1034.2544 11378.902 44 0 -1047.3265 0 -1047.3265 -682.8081 Loop time of 0.053103 on 1 procs for 44 steps with 310 atoms 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1034.25437584 -1047.32568228 -1047.3264888 Force two-norm initial, final = 20.5546 0.0758384 Force max component initial, final = 8.63904 0.0216006 Final line search alpha, max atom move = 1 0.0216006 Iterations, force evaluations = 44 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050394 | 0.050394 | 0.050394 | 0.0 | 94.90 Neigh | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 1.65 Comm | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006008 | | | 1.13 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 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: 36856 ave 36856 max 36856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36856 Ave neighs/atom = 118.89 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1047.3265 0 -1047.3265 -682.8081 5182.068 47 0 -1047.331 0 -1047.331 34.042764 5177.2207 Loop time of 0.00342584 on 1 procs for 3 steps with 310 atoms 291.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1047.3264888 -1047.33091821 -1047.33103753 Force two-norm initial, final = 5.02883 0.626419 Force max component initial, final = 4.98652 0.587533 Final line search alpha, max atom move = 0.00138808 0.000815544 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031619 | 0.0031619 | 0.0031619 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001919 | | | 5.60 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 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: 36464 ave 36464 max 36464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36464 Ave neighs/atom = 117.626 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1047.331 0 -1047.331 34.042764 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 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: 36708 ave 36708 max 36708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36708 Ave neighs/atom = 118.413 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) = 4.576 | 4.576 | 4.576 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 -1047.331 -1047.331 14.57475 87.623217 4.0539312 34.042764 34.042764 62.211075 -142.0807 181.99792 2.5798091 194.93243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36708 ave 36708 max 36708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36708 Ave neighs/atom = 118.413 Neighbor list builds = 0 Dangerous builds = 0 310 -1047.33103753283 eV 2.57980911504244 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00