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 -55.4366 0) to (33.9457 55.4366 8.62221) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47511 5.36449 5.74814 Created 1493 atoms create_atoms CPU = 0.000726938 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47511 5.36449 5.74814 Created 1493 atoms create_atoms CPU = 0.000616074 secs 1493 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 30 3 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2952 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.939 | 6.939 | 6.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13020.181 0 -13020.181 9280.0636 66 0 -13100.423 0 -13100.423 -5908.6805 Loop time of 1.42977 on 1 procs for 66 steps with 2952 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13020.1810577 -13100.4098751 -13100.4227898 Force two-norm initial, final = 93.2139 0.440224 Force max component initial, final = 12.8902 0.107395 Final line search alpha, max atom move = 1 0.107395 Iterations, force evaluations = 66 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3951 | 1.3951 | 1.3951 | 0.0 | 97.57 Neigh | 0.018265 | 0.018265 | 0.018265 | 0.0 | 1.28 Comm | 0.0081601 | 0.0081601 | 0.0081601 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008278 | | | 0.58 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10431 ave 10431 max 10431 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: 512576 ave 512576 max 512576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512576 Ave neighs/atom = 173.637 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.939 | 6.939 | 6.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -13100.423 0 -13100.423 -5908.6805 32451.059 69 0 -13100.568 0 -13100.568 -1469.4184 32370.516 Loop time of 0.0718539 on 1 procs for 3 steps with 2952 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13100.4227898 -13100.5667337 -13100.5680221 Force two-norm initial, final = 152.992 0.456105 Force max component initial, final = 130.245 0.0977531 Final line search alpha, max atom move = 0.000105092 1.02731e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069903 | 0.069903 | 0.069903 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00156 | | | 2.17 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10417 ave 10417 max 10417 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: 513506 ave 513506 max 513506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513506 Ave neighs/atom = 173.952 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 7.077 | 7.077 | 7.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13100.568 0 -13100.568 -1469.4184 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10422 ave 10422 max 10422 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: 513738 ave 513738 max 513738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513738 Ave neighs/atom = 174.03 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) = 7.077 | 7.077 | 7.077 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 -13100.568 -13100.568 33.922717 110.8731 8.6066231 -1469.4184 -1469.4184 -3.5591277 -4403.4347 -1.2614638 2.2619531 912.72315 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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 | | 1.192e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10422 ave 10422 max 10422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256869 ave 256869 max 256869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513738 ave 513738 max 513738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513738 Ave neighs/atom = 174.03 Neighbor list builds = 0 Dangerous builds = 0 2952 -12992.9610787923 eV 2.26195310028176 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01