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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -55.0863 0) to (19.4747 55.0863 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.31129 4.17295 4.79435 Created 266 atoms create_atoms CPU = 0.000262976 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.31129 4.17295 4.79435 Created 266 atoms create_atoms CPU = 0.000126123 secs 266 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 11 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 524 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.18 | 12.18 | 12.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15922.224 0 -15922.224 1754846.1 544 0 -19262.709 0 -19262.709 -573366.6 Loop time of 5.52189 on 1 procs for 544 steps with 524 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15922.2244818 -19262.6933686 -19262.7087673 Force two-norm initial, final = 9342.69 1.85925 Force max component initial, final = 2668.55 0.177483 Final line search alpha, max atom move = 0.193351 0.0343165 Iterations, force evaluations = 544 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9559 | 4.9559 | 4.9559 | 0.0 | 89.75 Neigh | 0.41717 | 0.41717 | 0.41717 | 0.0 | 7.55 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 2.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02384 | | | 0.43 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21876 ave 21876 max 21876 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: 964624 ave 964624 max 964624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964624 Ave neighs/atom = 1840.89 Neighbor list builds = 24 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 : 544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.18 | 12.18 | 12.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 544 0 -19262.709 0 -19262.709 -573366.6 10286.665 588 0 -19477.439 0 -19477.439 -173706.26 10044.12 Loop time of 0.299415 on 1 procs for 44 steps with 524 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 = -19262.7087673 -19477.4225724 -19477.4386897 Force two-norm initial, final = 8597.26 81.2499 Force max component initial, final = 8308.29 53.5645 Final line search alpha, max atom move = 9.16036e-05 0.0049067 Iterations, force evaluations = 44 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27844 | 0.27844 | 0.27844 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057936 | 0.0057936 | 0.0057936 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01519 | | | 5.07 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21836 ave 21836 max 21836 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: 968176 ave 968176 max 968176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 968176 Ave neighs/atom = 1847.66 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.67 | 11.67 | 11.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19477.439 0 -19477.439 -173706.26 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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 | | 9.537e-07 | | |100.00 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20212 ave 20212 max 20212 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: 985694 ave 985694 max 985694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 985694 Ave neighs/atom = 1881.1 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) = 11.67 | 11.67 | 11.67 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 -19477.439 -19477.439 18.688488 110.17253 4.8782539 -173706.26 -173706.26 -8199.3173 -521233.97 8314.5058 2.9721842 4511.074 Loop time of 1.90735e-06 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20212 ave 20212 max 20212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 492847 ave 492847 max 492847 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 985694 ave 985694 max 985694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 985694 Ave neighs/atom = 1881.1 Neighbor list builds = 0 Dangerous builds = 0 524 -19477.4386897244 eV 2.9721842341289 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06