LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0.0000000 -40.013597 0.0000000) to (9.4312953 40.013597 4.0215178) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2869524 4.8501330 4.0215178 Created 132 atoms using lattice units in orthogonal box = (0.0000000 -40.013597 0.0000000) to (9.4312953 40.013597 4.0215178) create_atoms CPU = 0.001 seconds 132 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2869524 4.8501330 4.0215178 Created 134 atoms using lattice units in orthogonal box = (0.0000000 -40.013597 0.0000000) to (9.4312953 40.013597 4.0215178) create_atoms CPU = 0.000 seconds 134 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 ghost atom cutoff = 8 binsize = 4, bins = 3 21 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 266 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_044341472608_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -877.78042 0 -877.78042 194221.53 76 0 -1067.3962 0 -1067.3962 17279.452 Loop time of 0.365707 on 1 procs for 76 steps with 266 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 = -877.780415735993 -1067.3951345694 -1067.39616102088 Force two-norm initial, final = 752.37351 0.11429037 Force max component initial, final = 298.64530 0.027271642 Final line search alpha, max atom move = 1.0000000 0.027271642 Iterations, force evaluations = 76 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35611 | 0.35611 | 0.35611 | 0.0 | 97.38 Neigh | 0.0027597 | 0.0027597 | 0.0027597 | 0.0 | 0.75 Comm | 0.0043458 | 0.0043458 | 0.0043458 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002489 | | | 0.68 Nlocal: 266.000 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 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: 45852.0 ave 45852 max 45852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45852 Ave neighs/atom = 172.37594 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -1067.3962 0 -1067.3962 17279.452 3035.2812 86 0 -1067.6726 0 -1067.6726 -142.21985 3063.7888 Loop time of 0.0320787 on 1 procs for 10 steps with 266 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 = -1067.39616102088 -1067.67234422299 -1067.67257112102 Force two-norm initial, final = 65.713429 0.62981904 Force max component initial, final = 58.662623 0.29894717 Final line search alpha, max atom move = 0.00090890783 0.00027171542 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030231 | 0.030231 | 0.030231 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035493 | 0.00035493 | 0.00035493 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001493 | | | 4.65 Nlocal: 266.000 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4059.00 ave 4059 max 4059 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: 45804.0 ave 45804 max 45804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45804 Ave neighs/atom = 172.19549 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 ghost atom cutoff = 8 binsize = 4, bins = 3 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1067.6726 0 -1067.6726 -142.21985 Loop time of 1.996e-06 on 1 procs for 0 steps with 266 atoms 150.3% 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 | | 1.996e-06 | | |100.00 Nlocal: 266.000 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 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: 45188.0 ave 45188 max 45188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45188 Ave neighs/atom = 169.87970 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 ghost atom cutoff = 8 binsize = 4, bins = 3 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 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 -1067.6726 -1067.6726 9.4472453 80.77131 4.0151012 -142.21985 -142.21985 -142.03737 -157.78493 -126.83725 2.2854354 175.0767 Loop time of 1.535e-06 on 1 procs for 0 steps with 266 atoms 195.4% 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 | | 1.535e-06 | | |100.00 Nlocal: 266.000 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22594.0 ave 22594 max 22594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45188.0 ave 45188 max 45188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45188 Ave neighs/atom = 169.87970 Neighbor list builds = 0 Dangerous builds = 0 266 -1067.67257112102 eV 2.28543542829851 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00