LAMMPS (24 Dec 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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -39.906880 0.0000000) to (48.871702 39.906880 8.0893016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6863276 4.9196191 5.3928677 Created 879 atoms create_atoms CPU = 0.001 seconds 879 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6863276 4.9196191 5.3928677 Created 879 atoms create_atoms CPU = 0.002 seconds 879 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 15 25 3 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 1739 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.027 | 5.027 | 5.027 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12664.792 0 -12664.792 18149.264 75 0 -12916.424 0 -12916.424 -4544.8415 Loop time of 2.61796 on 1 procs for 75 steps with 1739 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12664.7915471452 -12916.4121762989 -12916.4238429716 Force two-norm initial, final = 179.62794 0.38541597 Force max component initial, final = 25.046121 0.061764401 Final line search alpha, max atom move = 1.0000000 0.061764401 Iterations, force evaluations = 75 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5958 | 2.5958 | 2.5958 | 0.0 | 99.15 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 0.52 Comm | 0.003637 | 0.003637 | 0.003637 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005011 | | | 0.19 Nlocal: 1739.00 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740.00 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104738.0 ave 104738 max 104738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104738 Ave neighs/atom = 60.228867 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.027 | 5.027 | 5.027 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -12916.424 0 -12916.424 -4544.8415 31553.407 78 0 -12916.594 0 -12916.594 173.66027 31476.285 Loop time of 0.137414 on 1 procs for 3 steps with 1739 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 = -12916.4238429716 -12916.5903200488 -12916.5942538084 Force two-norm initial, final = 164.46100 0.42490412 Force max component initial, final = 149.23293 0.067728401 Final line search alpha, max atom move = 5.6359659e-05 3.8171496e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13646 | 0.13646 | 0.13646 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001807 | 0.0001807 | 0.0001807 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007688 | | | 0.56 Nlocal: 1739.00 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734.00 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103772.0 ave 103772 max 103772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103772 Ave neighs/atom = 59.673376 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.165 | 5.165 | 5.165 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12916.594 0 -12916.594 173.66027 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1739 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1739.00 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735.00 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106116.0 ave 106116 max 106116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106116 Ave neighs/atom = 61.021277 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) = 5.165 | 5.165 | 5.165 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 -12916.594 -12916.594 48.856548 79.81376 8.0720329 173.66027 173.66027 -1.7148025 521.54383 1.1518003 2.5988563 2345.6383 Loop time of 2.59996e-06 on 1 procs for 0 steps with 1739 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 1739.00 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735.00 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53058.0 ave 53058 max 53058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106116.0 ave 106116 max 106116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106116 Ave neighs/atom = 61.021277 Neighbor list builds = 0 Dangerous builds = 0 1739 -12916.5942538084 eV 2.59885629440247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02