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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -73.2694 0) to (44.8659 73.2694 9.06428) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.18857 5.23326 6.04285 Created 2358 atoms create_atoms CPU = 0.000905991 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.18857 5.23326 6.04285 Created 2358 atoms create_atoms CPU = 0.000910044 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 12 38 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 4662 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18484.966 0 -18484.966 2368.7537 1021 0 -18771.644 0 -18771.644 -69034.419 Loop time of 43.6086 on 1 procs for 1021 steps with 4662 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 = -18484.9664287 -18771.6286388 -18771.6439023 Force two-norm initial, final = 107.145 0.605218 Force max component initial, final = 27.1711 0.269844 Final line search alpha, max atom move = 0.700984 0.189156 Iterations, force evaluations = 1021 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.752 | 42.752 | 42.752 | 0.0 | 98.04 Neigh | 0.47322 | 0.47322 | 0.47322 | 0.0 | 1.09 Comm | 0.19114 | 0.19114 | 0.19114 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1922 | | | 0.44 Nlocal: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 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: 722276 ave 722276 max 722276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722276 Ave neighs/atom = 154.928 Neighbor list builds = 23 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 : 1021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.92 | 11.92 | 11.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1021 0 -18771.644 0 -18771.644 -69034.419 59593.909 1067 0 -18838.462 0 -18838.462 -12688.602 57136.432 Loop time of 1.22698 on 1 procs for 46 steps with 4662 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18771.6439023 -18838.4486024 -18838.4617047 Force two-norm initial, final = 3611.82 93.3553 Force max component initial, final = 3350.52 81.8038 Final line search alpha, max atom move = 2.211e-05 0.00180868 Iterations, force evaluations = 46 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1805 | 1.1805 | 1.1805 | 0.0 | 96.21 Neigh | 0.020794 | 0.020794 | 0.020794 | 0.0 | 1.69 Comm | 0.0045912 | 0.0045912 | 0.0045912 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02107 | | | 1.72 Nlocal: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14449 ave 14449 max 14449 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: 733820 ave 733820 max 733820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733820 Ave neighs/atom = 157.405 Neighbor list builds = 1 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 11.43 | 11.43 | 11.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18838.462 0 -18838.462 -12688.602 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4662 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: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14457 ave 14457 max 14457 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: 738628 ave 738628 max 738628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738628 Ave neighs/atom = 158.436 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) = 11.43 | 11.43 | 11.43 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 -18838.462 -18838.462 42.969097 146.53876 9.0741171 -12688.602 -12688.602 1184.4084 -41546.584 2296.3708 2.1868459 13446.499 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4662 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: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 369314 ave 369314 max 369314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 738628 ave 738628 max 738628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738628 Ave neighs/atom = 158.436 Neighbor list builds = 0 Dangerous builds = 0 4662 -18838.4617047249 eV 2.18684591320704 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:45