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 = 3.52 3.52 3.52 Created orthogonal box = (0 -35.9006 0) to (31.0878 35.9006 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57986 5.52263 6.09682 Created 627 atoms create_atoms CPU = 0.000439882 secs 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57986 5.52263 6.09682 Created 628 atoms create_atoms CPU = 0.000334978 secs 628 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 21 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1224 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5332.9068 0 -5332.9068 -6601491 11 0 -5415.4931 0 -5415.4931 -33744.091 Loop time of 0.463257 on 1 procs for 11 steps with 1224 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5332.90677343 -5415.49055556 -5415.49313181 Force two-norm initial, final = 35564.6 167.628 Force max component initial, final = 7733.4 63.6912 Final line search alpha, max atom move = 6.47089e-07 4.12138e-05 Iterations, force evaluations = 11 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45326 | 0.45326 | 0.45326 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063107 | 0.0063107 | 0.0063107 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003682 | | | 0.79 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 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: 159806 ave 159806 max 159806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159806 Ave neighs/atom = 130.56 Neighbor list builds = 0 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -5415.4931 0 -5415.4931 -33744.091 13608.967 12 0 -5415.4933 0 -5415.4933 -13981.021 13608.961 Loop time of 0.0377121 on 1 procs for 1 steps with 1224 atoms 106.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5415.49313181 -5415.49313181 -5415.49331106 Force two-norm initial, final = 654.223 407.912 Force max component initial, final = 589.532 345.258 Final line search alpha, max atom move = 1.3252e-08 4.57538e-06 Iterations, force evaluations = 1 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035973 | 0.035973 | 0.035973 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001344 | | | 3.56 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 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: 159802 ave 159802 max 159802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159802 Ave neighs/atom = 130.557 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.187 | 5.187 | 5.187 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5415.4933 0 -5415.4933 -13981.021 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 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: 159802 ave 159802 max 159802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159802 Ave neighs/atom = 130.557 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) = 5.187 | 5.187 | 5.187 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 -5415.4933 -5415.4933 31.087794 71.801235 6.096817 -13981.021 -13981.021 -15918.502 14622.506 -40647.066 1.8265252 1038.9837 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1224 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 | | 2.146e-06 | | |100.00 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79901 ave 79901 max 79901 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159802 ave 159802 max 159802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159802 Ave neighs/atom = 130.557 Neighbor list builds = 0 Dangerous builds = 0 1224 -5415.4933110621 eV 1.82652524582979 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00