LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -69.6235 0) to (40.195 69.6235 6.30308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93041 5.32611 6.30308 Created 1466 atoms create_atoms CPU = 0.00138903 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93041 5.32611 6.30308 Created 1466 atoms create_atoms CPU = 0.00142503 secs 1466 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2902 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.5 | 12.5 | 12.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9475.535 0 -9475.535 -2282.3301 41 0 -9496.4556 0 -9496.4556 -7907.464 Loop time of 1.54957 on 1 procs for 41 steps with 2902 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 = -9475.53497157 -9496.44775642 -9496.45556451 Force two-norm initial, final = 18.0217 0.234981 Force max component initial, final = 4.72206 0.0171181 Final line search alpha, max atom move = 1 0.0171181 Iterations, force evaluations = 41 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5143 | 1.5143 | 1.5143 | 0.0 | 97.73 Neigh | 0.023199 | 0.023199 | 0.023199 | 0.0 | 1.50 Comm | 0.0077386 | 0.0077386 | 0.0077386 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004287 | | | 0.28 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16677 ave 16677 max 16677 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: 922504 ave 922504 max 922504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922504 Ave neighs/atom = 317.886 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.5 | 12.5 | 12.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -9496.4556 0 -9496.4556 -7907.464 35278.592 44 0 -9496.6594 0 -9496.6594 -3205.5591 35165.035 Loop time of 0.134924 on 1 procs for 3 steps with 2902 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 = -9496.45556451 -9496.65662668 -9496.65936262 Force two-norm initial, final = 170.3 0.262339 Force max component initial, final = 137.575 0.0637151 Final line search alpha, max atom move = 8.9285e-05 5.6888e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13267 | 0.13267 | 0.13267 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00167 | | | 1.24 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16680 ave 16680 max 16680 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: 922380 ave 922380 max 922380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922380 Ave neighs/atom = 317.843 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.01 | 12.01 | 12.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9496.6594 0 -9496.6594 -3205.5591 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2902 atoms 209.7% 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16700 ave 16700 max 16700 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: 922600 ave 922600 max 922600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922600 Ave neighs/atom = 317.919 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) = 12.01 | 12.01 | 12.01 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 -9496.6594 -9496.6594 40.104787 139.24696 6.2969337 -3205.5591 -3205.5591 2.8964455 -9620.5752 1.0014749 2.2717435 956.65915 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2902 atoms 139.8% 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16700 ave 16700 max 16700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461300 ave 461300 max 461300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922600 ave 922600 max 922600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922600 Ave neighs/atom = 317.919 Neighbor list builds = 0 Dangerous builds = 0 2902 -9496.6593626219 eV 2.27174347676361 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02