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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -63.3684 0) to (25.8686 63.3684 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20845 5.49161 5.97409 Created 1204 atoms create_atoms CPU = 0.000394106 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20845 5.49161 5.97409 Created 1204 atoms create_atoms CPU = 0.000301123 secs 1204 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 35 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2384 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.014 | 6.014 | 6.014 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9471.7324 0 -9471.7324 1083.5788 686 0 -9631.87 0 -9631.87 -53049.379 Loop time of 9.82242 on 1 procs for 686 steps with 2384 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9471.73238001 -9631.86049513 -9631.87004082 Force two-norm initial, final = 35.196 0.317068 Force max component initial, final = 6.28481 0.0329335 Final line search alpha, max atom move = 0.783087 0.0257898 Iterations, force evaluations = 686 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.568 | 9.568 | 9.568 | 0.0 | 97.41 Neigh | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.15 Comm | 0.073146 | 0.073146 | 0.073146 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06822 | | | 0.69 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 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: 329392 ave 329392 max 329392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329392 Ave neighs/atom = 138.168 Neighbor list builds = 12 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 : 686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.023 | 6.023 | 6.023 Mbytes Step Temp E_pair E_mol TotEng Press Volume 686 0 -9631.87 0 -9631.87 -53049.379 29379.061 727 0 -9661.8051 0 -9661.8051 -19517.655 28736.689 Loop time of 0.356541 on 1 procs for 41 steps with 2384 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9631.87004082 -9661.7990895 -9661.805103 Force two-norm initial, final = 1538.84 13.2823 Force max component initial, final = 1538.67 7.83211 Final line search alpha, max atom move = 0.000196319 0.0015376 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33294 | 0.33294 | 0.33294 | 0.0 | 93.38 Neigh | 0.010507 | 0.010507 | 0.010507 | 0.0 | 2.95 Comm | 0.0025156 | 0.0025156 | 0.0025156 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01057 | | | 2.97 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8605 ave 8605 max 8605 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: 335772 ave 335772 max 335772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335772 Ave neighs/atom = 140.844 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.159 | 6.159 | 6.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9661.8051 0 -9661.8051 -19517.655 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597 ave 8597 max 8597 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: 336038 ave 336038 max 336038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336038 Ave neighs/atom = 140.956 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) = 6.159 | 6.159 | 6.159 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 -9661.8051 -9661.8051 24.843022 126.73685 9.1270284 -19517.655 -19517.655 362.5073 -58470.719 -444.75326 2.3202228 5807.1036 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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 | | 1.907e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168019 ave 168019 max 168019 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336038 ave 336038 max 336038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336038 Ave neighs/atom = 140.956 Neighbor list builds = 0 Dangerous builds = 0 2384 -9661.80510300254 eV 2.32022281126793 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10