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 = 3.51623 3.51623 3.51623 Created orthogonal box = (0 -62.1126 0) to (35.8587 62.1126 6.09029) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51672 5.57389 6.09029 Created 1250 atoms create_atoms CPU = 0.000915051 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51672 5.57389 6.09029 Created 1250 atoms create_atoms CPU = 0.000790834 secs 1250 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 9 28 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2478 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 7.338 | 7.338 | 7.338 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11971.562 0 -11971.562 14016.891 37 0 -12043.322 0 -12043.322 -6395.5399 Loop time of 1.01775 on 1 procs for 37 steps with 2478 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11971.5621635 -12043.3098094 -12043.321671 Force two-norm initial, final = 139.374 0.399849 Force max component initial, final = 22.8544 0.0691236 Final line search alpha, max atom move = 0.425473 0.0294102 Iterations, force evaluations = 37 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99135 | 0.99135 | 0.99135 | 0.0 | 97.41 Neigh | 0.016607 | 0.016607 | 0.016607 | 0.0 | 1.63 Comm | 0.005954 | 0.005954 | 0.005954 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003845 | | | 0.38 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12960 ave 12960 max 12960 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: 617856 ave 617856 max 617856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617856 Ave neighs/atom = 249.337 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.338 | 7.338 | 7.338 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -12043.322 0 -12043.322 -6395.5399 27129.515 39 0 -12043.402 0 -12043.402 -2762.9984 27073.976 Loop time of 0.0706432 on 1 procs for 2 steps with 2478 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12043.321671 -12043.3969645 -12043.4018959 Force two-norm initial, final = 105.806 5.41767 Force max component initial, final = 91.4918 5.23723 Final line search alpha, max atom move = 4.06136e-05 0.000212703 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069234 | 0.069234 | 0.069234 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001042 | | | 1.48 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12981 ave 12981 max 12981 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: 620468 ave 620468 max 620468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620468 Ave neighs/atom = 250.391 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 9 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 7.477 | 7.477 | 7.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12043.402 0 -12043.402 -2762.9984 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13013 ave 13013 max 13013 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: 621044 ave 621044 max 621044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621044 Ave neighs/atom = 250.623 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) = 7.477 | 7.477 | 7.477 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 -12043.402 -12043.402 35.834632 124.22514 6.0819044 -2762.9984 -2762.9984 309.71941 -8520.3794 -78.33522 2.2298048 947.78579 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13013 ave 13013 max 13013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310522 ave 310522 max 310522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621044 ave 621044 max 621044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621044 Ave neighs/atom = 250.623 Neighbor list builds = 0 Dangerous builds = 0 2478 -12043.4018958776 eV 2.22980483085124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01