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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -71.5403 0) to (43.8071 71.5403 8.85037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06613 5.10976 5.90025 Created 2358 atoms create_atoms CPU = 0.00166202 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06613 5.10976 5.90025 Created 2358 atoms create_atoms CPU = 0.00148106 secs 2358 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 28 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 16.45 | 16.45 | 16.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16141.115 0 -16141.115 1375.5137 64 0 -16232.947 0 -16232.947 -5949.9193 Loop time of 5.10359 on 1 procs for 64 steps with 4668 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 = -16141.1145948 -16232.9336304 -16232.9468824 Force two-norm initial, final = 61.0891 0.441096 Force max component initial, final = 7.78921 0.0511038 Final line search alpha, max atom move = 1 0.0511038 Iterations, force evaluations = 64 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0665 | 5.0665 | 5.0665 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01499 | | | 0.29 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22266 ave 22266 max 22266 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: 1.76863e+06 ave 1.76863e+06 max 1.76863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1768632 Ave neighs/atom = 378.884 Neighbor list builds = 0 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.45 | 16.45 | 16.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -16232.947 0 -16232.947 -5949.9193 55473.626 67 0 -16233.312 0 -16233.312 -954.35633 55263.818 Loop time of 0.254349 on 1 procs for 3 steps with 4668 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 = -16232.9468824 -16233.3112574 -16233.3120493 Force two-norm initial, final = 280.639 1.97058 Force max component initial, final = 200.531 1.90992 Final line search alpha, max atom move = 0.000162802 0.000310939 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25035 | 0.25035 | 0.25035 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003004 | | | 1.18 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22092 ave 22092 max 22092 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: 1.778e+06 ave 1.778e+06 max 1.778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1778004 Ave neighs/atom = 380.892 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 9 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 15.96 | 15.96 | 15.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16233.312 0 -16233.312 -954.35633 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22228 ave 22228 max 22228 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: 1.77938e+06 ave 1.77938e+06 max 1.77938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1779384 Ave neighs/atom = 381.188 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) = 15.96 | 15.96 | 15.96 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 -16233.312 -16233.312 43.715309 143.08059 8.8354077 -954.35633 -954.35633 -1.8468985 -2916.4998 55.277682 2.264778 1735.6753 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22228 ave 22228 max 22228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 889692 ave 889692 max 889692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.77938e+06 ave 1.77938e+06 max 1.77938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1779384 Ave neighs/atom = 381.188 Neighbor list builds = 0 Dangerous builds = 0 4668 -16233.3120493488 eV 2.26477800746815 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06