LAMMPS (24 Jan 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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -36.7915 0) to (31.8593 36.7915 6.24812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71833 5.65968 6.24812 Created 628 atoms create_atoms CPU = 0.00107598 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71833 5.65968 6.24812 Created 629 atoms create_atoms CPU = 0.000856161 secs 629 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 13 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 1228 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 7.52 | 7.52 | 7.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4241.7504 0 -4241.7504 4639.3181 68 0 -4302.4688 0 -4302.4688 -14122.969 Loop time of 3.32101 on 1 procs for 68 steps with 1228 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 = -4241.75038251 -4302.46452325 -4302.46875485 Force two-norm initial, final = 44.759 0.260696 Force max component initial, final = 8.54535 0.066537 Final line search alpha, max atom move = 1 0.066537 Iterations, force evaluations = 68 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2525 | 3.2525 | 3.2525 | 0.0 | 97.94 Neigh | 0.050308 | 0.050308 | 0.050308 | 0.0 | 1.51 Comm | 0.012649 | 0.012649 | 0.012649 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00551 | | | 0.17 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12511 ave 12511 max 12511 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: 767094 ave 767094 max 767094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767094 Ave neighs/atom = 624.669 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.522 | 7.522 | 7.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -4302.4688 0 -4302.4688 -14122.969 14647.483 72 0 -4302.6295 0 -4302.6295 -8014.7179 14580.68 Loop time of 0.183613 on 1 procs for 4 steps with 1228 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 = -4302.46875485 -4302.62925947 -4302.62947342 Force two-norm initial, final = 97.7065 0.328351 Force max component initial, final = 75.4479 0.0765247 Final line search alpha, max atom move = 0.000413761 3.16629e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18112 | 0.18112 | 0.18112 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001841 | | | 1.00 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12572 ave 12572 max 12572 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: 766946 ave 766946 max 766946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766946 Ave neighs/atom = 624.549 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 7.661 | 7.661 | 7.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4302.6295 0 -4302.6295 -8014.7179 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1228 atoms 157.3% 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12693 ave 12693 max 12693 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: 768576 ave 768576 max 768576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768576 Ave neighs/atom = 625.876 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) = 7.661 | 7.661 | 7.661 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 -4302.6295 -4302.6295 31.771555 73.583062 6.236795 -8014.7179 -8014.7179 0.10614509 -24039.654 -4.6061391 2.2923277 961.65705 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1228 atoms 157.3% 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12693 ave 12693 max 12693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 384288 ave 384288 max 384288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 768576 ave 768576 max 768576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768576 Ave neighs/atom = 625.876 Neighbor list builds = 0 Dangerous builds = 0 1228 -4302.62947342334 eV 2.2923277010421 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03