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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -43.3804 0) to (15.336 43.3804 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.112 6.02455 5.112 Created 292 atoms create_atoms CPU = 0.000319004 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.112 6.02455 5.112 Created 292 atoms create_atoms CPU = 0.000188112 secs 292 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 4 20 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 576 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 4.948 | 4.948 | 4.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1952.6561 0 -1952.6561 48848.717 43 0 -2021.9873 0 -2021.9873 8833.085 Loop time of 0.203229 on 1 procs for 43 steps with 576 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1952.65612532 -2021.98542435 -2021.98734688 Force two-norm initial, final = 84.4788 0.15508 Force max component initial, final = 17.454 0.0202923 Final line search alpha, max atom move = 1 0.0202923 Iterations, force evaluations = 43 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19529 | 0.19529 | 0.19529 | 0.0 | 96.10 Neigh | 0.003962 | 0.003962 | 0.003962 | 0.0 | 1.95 Comm | 0.0026715 | 0.0026715 | 0.0026715 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001301 | | | 0.64 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6039 ave 6039 max 6039 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: 128728 ave 128728 max 128728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128728 Ave neighs/atom = 223.486 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.948 | 4.948 | 4.948 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -2021.9873 0 -2021.9873 8833.085 6801.8274 49 0 -2022.0694 0 -2022.0694 2669.4688 6831.5934 Loop time of 0.0285931 on 1 procs for 6 steps with 576 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2021.98734688 -2022.06908308 -2022.06943706 Force two-norm initial, final = 41.8669 0.197145 Force max component initial, final = 36.8939 0.0301061 Final line search alpha, max atom move = 0.000303642 9.14147e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027315 | 0.027315 | 0.027315 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009511 | | | 3.33 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5976 ave 5976 max 5976 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: 128912 ave 128912 max 128912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128912 Ave neighs/atom = 223.806 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2022.0694 0 -2022.0694 2669.4688 Loop time of 9.53674e-07 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5958 ave 5958 max 5958 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: 128848 ave 128848 max 128848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128848 Ave neighs/atom = 223.694 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) = 5.085 | 5.085 | 5.085 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 -2022.0694 -2022.0694 15.41126 86.760705 5.1092928 2669.4688 2669.4688 -5.4310761 8016.546 -2.7085112 2.3541541 362.05096 Loop time of 1.90735e-06 on 1 procs for 0 steps with 576 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: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5958 ave 5958 max 5958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64424 ave 64424 max 64424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128848 ave 128848 max 128848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128848 Ave neighs/atom = 223.694 Neighbor list builds = 0 Dangerous builds = 0 576 -2022.0694370558 eV 2.35415412616518 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00