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 = 2.86 2.86 2.86 Created orthogonal box = (0 -56.6279 0) to (34.6756 56.6279 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01011 4.04465 4.67036 Created 1182 atoms create_atoms CPU = 0.000404119 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01011 4.04465 4.67036 Created 1182 atoms create_atoms CPU = 0.000280142 secs 1182 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 2352 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.093 | 6.093 | 6.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9599.1045 0 -9599.1045 60079.034 244 0 -10233.324 0 -10233.324 83826.404 Loop time of 3.30346 on 1 procs for 244 steps with 2352 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 = -9599.10451673 -10233.3154666 -10233.32401 Force two-norm initial, final = 340.426 0.518915 Force max component initial, final = 46.348 0.054393 Final line search alpha, max atom move = 1 0.054393 Iterations, force evaluations = 244 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2121 | 3.2121 | 3.2121 | 0.0 | 97.23 Neigh | 0.037598 | 0.037598 | 0.037598 | 0.0 | 1.14 Comm | 0.029511 | 0.029511 | 0.029511 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02424 | | | 0.73 Nlocal: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9063 ave 9063 max 9063 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: 321636 ave 321636 max 321636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321636 Ave neighs/atom = 136.75 Neighbor list builds = 4 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 : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.094 | 6.094 | 6.094 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244 0 -10233.324 0 -10233.324 83826.404 27512.295 275 0 -10253.441 0 -10253.441 39883.382 28028.305 Loop time of 0.183654 on 1 procs for 31 steps with 2352 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10233.32401 -10253.4358064 -10253.4409465 Force two-norm initial, final = 1477.59 15.6747 Force max component initial, final = 1473.62 7.41403 Final line search alpha, max atom move = 5.40394e-05 0.00040065 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17599 | 0.17599 | 0.17599 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006111 | | | 3.33 Nlocal: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9058 ave 9058 max 9058 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: 321636 ave 321636 max 321636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321636 Ave neighs/atom = 136.75 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.232 | 6.232 | 6.232 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10253.441 0 -10253.441 39883.382 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2352 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: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9038 ave 9038 max 9038 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: 309504 ave 309504 max 309504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309504 Ave neighs/atom = 131.592 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) = 6.232 | 6.232 | 6.232 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 -10253.441 -10253.441 35.630417 113.2559 6.9456854 39883.382 39883.382 -166.1138 120236.45 -420.1861 2.3368765 11191.914 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2352 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: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9038 ave 9038 max 9038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154752 ave 154752 max 154752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309504 ave 309504 max 309504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309504 Ave neighs/atom = 131.592 Neighbor list builds = 0 Dangerous builds = 0 2352 -10253.4409465103 eV 2.33687647288198 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03