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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -38.425 0) to (19.2109 38.425 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.63449 3.63449 3.15825 Created 149 atoms create_atoms CPU = 0.00039196 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.63449 3.63449 3.15825 Created 149 atoms create_atoms CPU = 0.000164032 secs 149 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 5 19 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 292 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1785.7818 0 -1785.7818 30992.935 74 0 -1849.1369 0 -1849.1369 -21250.829 Loop time of 0.536478 on 1 procs for 74 steps with 292 atoms 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1785.7818424 -1849.13527421 -1849.13694233 Force two-norm initial, final = 128.992 0.218712 Force max component initial, final = 40.1751 0.0454309 Final line search alpha, max atom move = 1 0.0454309 Iterations, force evaluations = 74 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52771 | 0.52771 | 0.52771 | 0.0 | 98.37 Neigh | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.27 Comm | 0.0053344 | 0.0053344 | 0.0053344 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001964 | | | 0.37 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033 ave 4033 max 4033 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: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 164.918 Neighbor list builds = 1 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -1849.1369 0 -1849.1369 -21250.829 4662.7027 690 0 -1873.132 0 -1873.132 -1639.9863 4592.8733 Loop time of 1.70738 on 1 procs for 616 steps with 292 atoms 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1849.13694233 -1873.13050633 -1873.13197698 Force two-norm initial, final = 148.673 4.34425 Force max component initial, final = 148.388 2.24993 Final line search alpha, max atom move = 0.000181056 0.000407362 Iterations, force evaluations = 616 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 90.74 Neigh | 0.0034769 | 0.0034769 | 0.0034769 | 0.0 | 0.20 Comm | 0.050717 | 0.050717 | 0.050717 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1039 | | | 6.08 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228 ave 4228 max 4228 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: 45724 ave 45724 max 45724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45724 Ave neighs/atom = 156.589 Neighbor list builds = 2 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.582 | 4.582 | 4.582 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1873.132 0 -1873.132 -1639.9863 Loop time of 2.14577e-06 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4211 ave 4211 max 4211 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: 45762 ave 45762 max 45762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45762 Ave neighs/atom = 156.719 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) = 4.582 | 4.582 | 4.582 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 -1873.132 -1873.132 21.058825 76.849903 2.8379648 -1639.9863 -1639.9863 860.36148 -6344.6078 564.28728 2.6349271 1182.0844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 292 atoms 314.6% 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4211 ave 4211 max 4211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22881 ave 22881 max 22881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45762 ave 45762 max 45762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45762 Ave neighs/atom = 156.719 Neighbor list builds = 0 Dangerous builds = 0 292 -1873.13197697814 eV 2.63492710841417 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02