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 = 3.15014 3.15014 3.15014 Created orthogonal box = (0 -33.9312 0) to (16.964 33.9312 3.15014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.09476 4.09476 3.15014 Created 117 atoms create_atoms CPU = 0.000161886 secs 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.09476 4.09476 3.15014 Created 117 atoms create_atoms CPU = 4.29153e-05 secs 117 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 5 17 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 228 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1529.2867 0 -1529.2867 -2025.0867 40 0 -1539.8305 0 -1539.8305 -12530.645 Loop time of 0.061178 on 1 procs for 40 steps with 228 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1529.28674377 -1539.82935095 -1539.8304883 Force two-norm initial, final = 22.3627 0.116501 Force max component initial, final = 10.439 0.0276009 Final line search alpha, max atom move = 1 0.0276009 Iterations, force evaluations = 40 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059288 | 0.059288 | 0.059288 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005705 | | | 0.93 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 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: 30648 ave 30648 max 30648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30648 Ave neighs/atom = 134.421 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1539.8305 0 -1539.8305 -12530.645 3626.4957 45 0 -1539.9287 0 -1539.9287 487.81823 3608.0401 Loop time of 0.00748301 on 1 procs for 5 steps with 228 atoms 133.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1539.8304883 -1539.92839052 -1539.92870645 Force two-norm initial, final = 50.4019 0.161962 Force max component initial, final = 42.8082 0.0478503 Final line search alpha, max atom move = 0.000451451 2.1602e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.006911 | 0.006911 | 0.006911 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004311 | | | 5.76 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3084 ave 3084 max 3084 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: 30964 ave 30964 max 30964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30964 Ave neighs/atom = 135.807 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1539.9287 0 -1539.9287 487.81823 Loop time of 9.53674e-07 on 1 procs for 0 steps with 228 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: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3084 ave 3084 max 3084 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: 31012 ave 31012 max 31012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31012 Ave neighs/atom = 136.018 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) = 4.556 | 4.556 | 4.556 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 -1539.9287 -1539.9287 16.940717 67.862355 3.1384169 487.81823 487.81823 -6.740415 1470.3566 -0.16153982 2.5360409 212.69611 Loop time of 9.53674e-07 on 1 procs for 0 steps with 228 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: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3084 ave 3084 max 3084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31012 ave 31012 max 31012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31012 Ave neighs/atom = 136.018 Neighbor list builds = 0 Dangerous builds = 0 228 -1539.92870645293 eV 2.53604090436884 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00