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 = 3.61493 3.61493 3.61493 Created orthogonal box = (0 -38.9375 0) to (19.467 38.9375 3.61493) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69892 4.69892 3.61493 Created 233 atoms create_atoms CPU = 0.000202894 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69892 4.69892 3.61493 Created 233 atoms create_atoms CPU = 8.29697e-05 secs 233 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 21 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 460 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1607.8878 0 -1607.8878 9553.3898 28 0 -1619.8434 0 -1619.8434 -3354.3451 Loop time of 0.075696 on 1 procs for 28 steps with 460 atoms 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1607.88784502 -1619.84198926 -1619.84341264 Force two-norm initial, final = 22.2909 0.127286 Force max component initial, final = 7.50175 0.0550712 Final line search alpha, max atom move = 1 0.0550712 Iterations, force evaluations = 28 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071583 | 0.071583 | 0.071583 | 0.0 | 94.57 Neigh | 0.0020719 | 0.0020719 | 0.0020719 | 0.0 | 2.74 Comm | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006728 | | | 0.89 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 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: 65024 ave 65024 max 65024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65024 Ave neighs/atom = 141.357 Neighbor list builds = 1 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1619.8434 0 -1619.8434 -3354.3451 5480.1976 31 0 -1619.8634 0 -1619.8634 -35.258124 5466.9322 Loop time of 0.010494 on 1 procs for 3 steps with 460 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1619.84341264 -1619.86183763 -1619.8633733 Force two-norm initial, final = 18.9914 0.147424 Force max component initial, final = 16.1806 0.0607679 Final line search alpha, max atom move = 0.000442873 2.69124e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098269 | 0.0098269 | 0.0098269 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000495 | | | 4.72 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 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: 65072 ave 65072 max 65072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65072 Ave neighs/atom = 141.461 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.632 | 4.632 | 4.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1619.8634 0 -1619.8634 -35.258124 Loop time of 1.19209e-06 on 1 procs for 0 steps with 460 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 | | 1.192e-06 | | |100.00 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 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: 65204 ave 65204 max 65204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65204 Ave neighs/atom = 141.748 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) = 4.632 | 4.632 | 4.632 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 -1619.8634 -1619.8634 19.41774 77.875099 3.615317 -35.258124 -35.258124 3.4039705 -108.88378 -0.2945591 2.3122567 285.68213 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4896 ave 4896 max 4896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32602 ave 32602 max 32602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65204 ave 65204 max 65204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65204 Ave neighs/atom = 141.748 Neighbor list builds = 0 Dangerous builds = 0 460 -1619.86567329896 eV 2.3122567441164 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00