LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -60.0767 0) to (60.0727 60.0767 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70826 5.70826 4.04093 Created 885 atoms create_atoms CPU = 0.000291109 secs 885 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70826 5.70826 4.04093 Created 885 atoms create_atoms CPU = 0.000154972 secs 885 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 13 25 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1744 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 10.27 | 10.27 | 10.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6775.0939 0 -6775.0939 -803.77677 323 0 -6801.6793 0 -6801.6793 -8696.8265 Loop time of 6.66763 on 1 procs for 323 steps with 1744 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 = -6775.09387403 -6801.67930575 -6801.67930575 Force two-norm initial, final = 18.5247 4.60373e-06 Force max component initial, final = 3.42012 7.95273e-07 Final line search alpha, max atom move = 1 7.95273e-07 Iterations, force evaluations = 323 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5215 | 6.5215 | 6.5215 | 0.0 | 97.81 Neigh | 0.070908 | 0.070908 | 0.070908 | 0.0 | 1.06 Comm | 0.050868 | 0.050868 | 0.050868 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02436 | | | 0.37 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 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: 425306 ave 425306 max 425306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425306 Ave neighs/atom = 243.868 Neighbor list builds = 8 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 : 323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 323 0 -6801.6793 0 -6801.6793 -8696.8265 29167.172 1323 0 -6802.1127 0 -6802.1127 -3046.7159 28963.322 Loop time of 24.2893 on 1 procs for 1000 steps with 1744 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6801.67930575 -6802.11265996 -6802.11266001 Force two-norm initial, final = 167.315 0.0232226 Force max component initial, final = 129.768 0.0221834 Final line search alpha, max atom move = 0.22982 0.00509821 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.634 | 23.634 | 23.634 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1556 | 0.1556 | 0.1556 | 0.0 | 0.64 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5 | | | 2.06 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14456 ave 14456 max 14456 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: 425336 ave 425336 max 425336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425336 Ave neighs/atom = 243.885 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 9.779 | 9.779 | 9.779 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6802.1127 0 -6802.1127 -3046.7159 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14468 ave 14468 max 14468 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: 427016 ave 427016 max 427016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427016 Ave neighs/atom = 244.849 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.779 | 9.779 | 9.779 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 -6802.1127 -6802.1127 59.95591 120.15346 4.0205001 -3046.7159 -3046.7159 0.29453581 -9141.6633 1.2209279 2.6024045 183.14254 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213508 ave 213508 max 213508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427016 ave 427016 max 427016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427016 Ave neighs/atom = 244.849 Neighbor list builds = 0 Dangerous builds = 0 1744 -6802.11266000699 eV 2.60240448489825 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31