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 = 3.52 3.52 3.52 Created orthogonal box = (0 -62.1791 0) to (35.8971 62.1791 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52263 5.57986 6.09682 Created 1249 atoms create_atoms CPU = 0.000859022 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52263 5.57986 6.09682 Created 1249 atoms create_atoms CPU = 0.000750065 secs 1249 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 31 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 2481 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.943 | 6.943 | 6.943 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10973.041 0 -10973.041 1589.2093 48 0 -11002.674 0 -11002.674 -3120.2481 Loop time of 1.00411 on 1 procs for 48 steps with 2481 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 = -10973.0409834 -11002.6647974 -11002.674441 Force two-norm initial, final = 26.945 0.329325 Force max component initial, final = 4.26 0.077184 Final line search alpha, max atom move = 1 0.077184 Iterations, force evaluations = 48 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97644 | 0.97644 | 0.97644 | 0.0 | 97.24 Neigh | 0.014523 | 0.014523 | 0.014523 | 0.0 | 1.45 Comm | 0.0081484 | 0.0081484 | 0.0081484 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004997 | | | 0.50 Nlocal: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12606 ave 12606 max 12606 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: 549100 ave 549100 max 549100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549100 Ave neighs/atom = 221.322 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.943 | 6.943 | 6.943 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -11002.674 0 -11002.674 -3120.2481 27216.808 50 0 -11002.715 0 -11002.715 -1305.6748 27189.143 Loop time of 0.0353951 on 1 procs for 2 steps with 2481 atoms 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11002.674441 -11002.711816 -11002.7145417 Force two-norm initial, final = 69.4013 2.96558 Force max component initial, final = 68.2599 2.63291 Final line search alpha, max atom move = 7.33364e-05 0.000193088 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034453 | 0.034453 | 0.034453 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000684 | | | 1.93 Nlocal: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12557 ave 12557 max 12557 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: 548878 ave 548878 max 548878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548878 Ave neighs/atom = 221.233 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 7.08 | 7.08 | 7.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11002.715 0 -11002.715 -1305.6748 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2481 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: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12557 ave 12557 max 12557 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: 549162 ave 549162 max 549162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549162 Ave neighs/atom = 221.347 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) = 7.08 | 7.08 | 7.08 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 -11002.715 -11002.715 35.902157 124.35823 6.0897635 -1305.6748 -1305.6748 -77.986616 -3684.0676 -154.97008 2.1865114 948.89071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2481 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: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12557 ave 12557 max 12557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274581 ave 274581 max 274581 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549162 ave 549162 max 549162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549162 Ave neighs/atom = 221.347 Neighbor list builds = 0 Dangerous builds = 0 2481 -10946.7768323249 eV 2.18651135760363 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01