LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -45.7229 0) to (26.3961 45.7229 6.10951) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65631 5.44279 6.10951 Created 676 atoms create_atoms CPU = 0.00121903 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65631 5.44279 6.10951 Created 676 atoms create_atoms CPU = 0.00105786 secs 676 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 6 19 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 6.738 | 6.738 | 6.738 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5438.4378 0 -5438.4378 10853.444 54 0 -5532.2657 0 -5532.2657 -14193.796 Loop time of 1.43399 on 1 procs for 54 steps with 1328 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5438.43782204 -5532.26063866 -5532.26569405 Force two-norm initial, final = 82.5392 0.284665 Force max component initial, final = 19.0865 0.0183976 Final line search alpha, max atom move = 1 0.0183976 Iterations, force evaluations = 54 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3814 | 1.3814 | 1.3814 | 0.0 | 96.34 Neigh | 0.039447 | 0.039447 | 0.039447 | 0.0 | 2.75 Comm | 0.0085022 | 0.0085022 | 0.0085022 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004606 | | | 0.32 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11083 ave 11083 max 11083 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: 504048 ave 504048 max 504048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504048 Ave neighs/atom = 379.554 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.738 | 6.738 | 6.738 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -5532.2657 0 -5532.2657 -14193.796 14747.243 56 0 -5532.2934 0 -5532.2934 -11171.779 14722.517 Loop time of 0.084033 on 1 procs for 2 steps with 1328 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5532.26569405 -5532.2933319 -5532.29338705 Force two-norm initial, final = 47.6903 1.79576 Force max component initial, final = 37.1897 1.76886 Final line search alpha, max atom move = 0.0213074 0.0376898 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082449 | 0.082449 | 0.082449 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001132 | | | 1.35 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11078 ave 11078 max 11078 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: 505384 ave 505384 max 505384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505384 Ave neighs/atom = 380.56 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 6.876 | 6.876 | 6.876 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5532.2934 0 -5532.2934 -11171.779 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1328 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11078 ave 11078 max 11078 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: 505584 ave 505584 max 505584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505584 Ave neighs/atom = 380.711 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) = 6.876 | 6.876 | 6.876 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 -5532.2934 -5532.2934 26.375434 91.445883 6.1040528 -11171.779 -11171.779 192.3451 -33720.922 13.239574 2.2956089 836.38642 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 atoms 314.6% 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11078 ave 11078 max 11078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252792 ave 252792 max 252792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 505584 ave 505584 max 505584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505584 Ave neighs/atom = 380.711 Neighbor list builds = 0 Dangerous builds = 0 1328 -5532.29338704532 eV 2.29560887281861 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01