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 = 3.615 3.615 3.615 Created orthogonal box = (0 -43.8332 0) to (35.7867 43.8332 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11238 5.06872 5.90327 Created 1182 atoms create_atoms CPU = 0.000522137 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11238 5.06872 5.90327 Created 1182 atoms create_atoms CPU = 0.000380993 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 9 22 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 7.99501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 2320 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 9 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 6.43 | 6.43 | 6.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8107.8445 0 -8107.8445 4141.0175 70 0 -8174.0181 0 -8174.0181 -10920.616 Loop time of 1.2013 on 1 procs for 70 steps with 2320 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8107.84446034 -8174.01063402 -8174.01805613 Force two-norm initial, final = 69.943 0.270086 Force max component initial, final = 13.7377 0.0504542 Final line search alpha, max atom move = 1 0.0504542 Iterations, force evaluations = 70 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1652 | 1.1652 | 1.1652 | 0.0 | 96.99 Neigh | 0.021848 | 0.021848 | 0.021848 | 0.0 | 1.82 Comm | 0.0075042 | 0.0075042 | 0.0075042 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006776 | | | 0.56 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8756 ave 8756 max 8756 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: 407120 ave 407120 max 407120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407120 Ave neighs/atom = 175.483 Neighbor list builds = 2 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.432 | 6.432 | 6.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -8174.0181 0 -8174.0181 -10920.616 27780.371 75 0 -8174.6404 0 -8174.6404 -1569.6743 27590.35 Loop time of 0.0787849 on 1 procs for 5 steps with 2320 atoms 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8174.01805613 -8174.64030688 -8174.64037492 Force two-norm initial, final = 256.329 0.431213 Force max component initial, final = 187.708 0.11452 Final line search alpha, max atom move = 0.000900954 0.000103177 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076665 | 0.076665 | 0.076665 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001677 | | | 2.13 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8883 ave 8883 max 8883 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: 406940 ave 406940 max 406940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406940 Ave neighs/atom = 175.405 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 9 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 6.571 | 6.571 | 6.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8174.6404 0 -8174.6404 -1569.6743 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8921 ave 8921 max 8921 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: 407612 ave 407612 max 407612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407612 Ave neighs/atom = 175.695 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) = 6.571 | 6.571 | 6.571 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 -8174.6404 -8174.6404 35.665034 87.666321 8.8243309 -1569.6743 -1569.6743 2.5135859 -4704.9091 -6.6272473 2.3055621 1377.5786 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8921 ave 8921 max 8921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203806 ave 203806 max 203806 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407612 ave 407612 max 407612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407612 Ave neighs/atom = 175.695 Neighbor list builds = 0 Dangerous builds = 0 2320 -8174.63990876516 eV 2.30556212953355 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01