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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -36.7808 0) to (31.85 36.7808 6.2463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71667 5.65803 6.2463 Created 626 atoms create_atoms CPU = 0.00123096 secs 626 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71667 5.65803 6.2463 Created 629 atoms create_atoms CPU = 0.00103807 secs 629 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 13 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1233 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.514 | 7.514 | 7.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5046.1285 0 -5046.1285 13002.279 114 0 -5137.1717 0 -5137.1717 -10499.387 Loop time of 5.74909 on 1 procs for 114 steps with 1233 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 = -5046.12849272 -5137.16665 -5137.17169543 Force two-norm initial, final = 81.3358 0.313394 Force max component initial, final = 15.2906 0.0613836 Final line search alpha, max atom move = 1 0.0613836 Iterations, force evaluations = 114 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6592 | 5.6592 | 5.6592 | 0.0 | 98.44 Neigh | 0.05892 | 0.05892 | 0.05892 | 0.0 | 1.02 Comm | 0.021413 | 0.021413 | 0.021413 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00957 | | | 0.17 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12108 ave 12108 max 12108 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: 750540 ave 750540 max 750540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750540 Ave neighs/atom = 608.71 Neighbor list builds = 3 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 : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.514 | 7.514 | 7.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114 0 -5137.1717 0 -5137.1717 -10499.387 14634.695 116 0 -5137.2302 0 -5137.2302 -6372.7846 14598.62 Loop time of 0.117673 on 1 procs for 2 steps with 1233 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 = -5137.17169543 -5137.22610365 -5137.2302249 Force two-norm initial, final = 66.6141 0.368455 Force max component initial, final = 51.6682 0.141834 Final line search alpha, max atom move = 7.34698e-05 1.04205e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11624 | 0.11624 | 0.11624 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001033 | | | 0.88 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12090 ave 12090 max 12090 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: 750874 ave 750874 max 750874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750874 Ave neighs/atom = 608.981 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.652 | 7.652 | 7.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5137.2302 0 -5137.2302 -6372.7846 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12099 ave 12099 max 12099 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: 752784 ave 752784 max 752784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752784 Ave neighs/atom = 610.53 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) = 7.652 | 7.652 | 7.652 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 -5137.2302 -5137.2302 31.814633 73.561642 6.237829 -6372.7846 -6372.7846 -15.548741 -19109.806 7.0005949 2.2627028 949.56516 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1233 atoms 157.3% 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12099 ave 12099 max 12099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 376392 ave 376392 max 376392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752784 ave 752784 max 752784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752784 Ave neighs/atom = 610.53 Neighbor list builds = 0 Dangerous builds = 0 1233 -5137.2302248965 eV 2.26270281974468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06