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 = 4.0469996 4.0469996 4.0469996 Created orthogonal box = (0.0000000 -76.362682 0.0000000) to (38.179317 76.362682 4.0469996) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5767542 5.5767542 4.0469996 Created 714 atoms create_atoms CPU = 0.004 seconds 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5767542 5.5767542 4.0469996 Created 714 atoms create_atoms CPU = 0.000 seconds 714 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 44 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 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1416 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4722.5922 0 -4722.5922 3269.1949 73 0 -4746.983 0 -4746.983 -1958.1579 Loop time of 6.88746 on 1 procs for 73 steps with 1416 atoms 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4722.59222467218 -4746.97907630747 -4746.98303906311 Force two-norm initial, final = 23.572405 0.18446836 Force max component initial, final = 5.5999935 0.049633387 Final line search alpha, max atom move = 1.0000000 0.049633387 Iterations, force evaluations = 73 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8622 | 6.8622 | 6.8622 | 0.0 | 99.63 Neigh | 0.0031554 | 0.0031554 | 0.0031554 | 0.0 | 0.05 Comm | 0.0074851 | 0.0074851 | 0.0074851 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01463 | | | 0.21 Nlocal: 1416.00 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9164.00 ave 9164 max 9164 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: 121012.0 ave 121012 max 121012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121012 Ave neighs/atom = 85.460452 Neighbor list builds = 1 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -4746.983 0 -4746.983 -1958.1579 23597.853 76 0 -4747.0313 0 -4747.0313 -54.18658 23540.336 Loop time of 0.305682 on 1 procs for 3 steps with 1416 atoms 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4746.9830390631 -4747.02908025595 -4747.03131062061 Force two-norm initial, final = 46.623307 0.19553575 Force max component initial, final = 40.860409 0.042654904 Final line search alpha, max atom move = 0.00016305217 6.9549747e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3044 | 0.3044 | 0.3044 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003031 | 0.0003031 | 0.0003031 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009831 | | | 0.32 Nlocal: 1416.00 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9179.00 ave 9179 max 9179 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: 121256.0 ave 121256 max 121256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121256 Ave neighs/atom = 85.632768 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4747.0313 0 -4747.0313 -54.18658 Loop time of 2.1e-06 on 1 procs for 0 steps with 1416 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 1416.00 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9179.00 ave 9179 max 9179 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: 121312.0 ave 121312 max 121312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121312 Ave neighs/atom = 85.672316 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) = 5.233 | 5.233 | 5.233 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 -4747.0313 -4747.0313 38.172329 152.72536 4.0378747 -54.18658 -54.18658 1.0591467 -166.08506 2.4661741 2.4663064 535.05638 Loop time of 2.3e-06 on 1 procs for 0 steps with 1416 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 1416.00 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9179.00 ave 9179 max 9179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60656.0 ave 60656 max 60656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121312.0 ave 121312 max 121312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121312 Ave neighs/atom = 85.672316 Neighbor list builds = 0 Dangerous builds = 0 1416 -4747.03131062061 eV 2.46630643299528 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07