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 -68.6658 0) to (34.3311 68.6658 3.63909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.01465 5.01465 3.63909 Created 713 atoms create_atoms CPU = 0.000626087 secs 713 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.01465 5.01465 3.63909 Created 713 atoms create_atoms CPU = 0.000433922 secs 713 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 = 8 29 1 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 6 atoms, new total = 1420 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 = 8 29 1 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) = 10.25 | 10.25 | 10.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4630.0392 0 -4630.0392 5245.5841 39 0 -4648.2872 0 -4648.2872 72.615176 Loop time of 0.687255 on 1 procs for 39 steps with 1420 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4630.03919136 -4648.28330499 -4648.28721314 Force two-norm initial, final = 24.3686 0.160543 Force max component initial, final = 9.01752 0.0171282 Final line search alpha, max atom move = 1 0.0171282 Iterations, force evaluations = 39 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67139 | 0.67139 | 0.67139 | 0.0 | 97.69 Neigh | 0.00774 | 0.00774 | 0.00774 | 0.0 | 1.13 Comm | 0.0058141 | 0.0058141 | 0.0058141 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002309 | | | 0.34 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14993 ave 14993 max 14993 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: 451952 ave 451952 max 451952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451952 Ave neighs/atom = 318.276 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -4648.2872 0 -4648.2872 72.615176 17157.361 40 0 -4648.2903 0 -4648.2903 857.4415 17148.01 Loop time of 0.0399179 on 1 procs for 1 steps with 1420 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 = -4648.28721314 -4648.28721314 -4648.29030697 Force two-norm initial, final = 13.5248 5.1932 Force max component initial, final = 13.1996 5.06219 Final line search alpha, max atom move = 7.57599e-05 0.000383511 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039109 | 0.039109 | 0.039109 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005572 | | | 1.40 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14961 ave 14961 max 14961 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: 451826 ave 451826 max 451826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451826 Ave neighs/atom = 318.187 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 = 8 29 1 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) = 9.762 | 9.762 | 9.762 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4648.2903 0 -4648.2903 857.4415 Loop time of 1.28746e-05 on 1 procs for 0 steps with 1420 atoms 101.0% 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 | | 1.287e-05 | | |100.00 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14981 ave 14981 max 14981 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: 451840 ave 451840 max 451840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451840 Ave neighs/atom = 318.197 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) = 9.762 | 9.762 | 9.762 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 -4648.2903 -4648.2903 34.315782 137.33161 3.6387257 857.4415 857.4415 -107.19888 2206.5986 472.9248 2.2556818 420.64524 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14981 ave 14981 max 14981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225920 ave 225920 max 225920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 451840 ave 451840 max 451840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451840 Ave neighs/atom = 318.197 Neighbor list builds = 0 Dangerous builds = 0 1420 -4648.29030697225 eV 2.25568175278731 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00