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 -44.784571 0.0000000) to (27.423095 44.784571 6.9654732) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4230799 4.3337156 4.6436488 Created 746 atoms using lattice units in orthogonal box = (0.0000000 -44.784571 0.0000000) to (27.423095 44.784571 6.9654732) create_atoms CPU = 0.001 seconds 746 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4230799 4.3337156 4.6436488 Created 746 atoms using lattice units in orthogonal box = (0.0000000 -44.784571 0.0000000) to (27.423095 44.784571 6.9654732) create_atoms CPU = 0.001 seconds 746 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 = 7 23 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 8 atoms, new total = 1484 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 = 7 23 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) = 5.539 | 5.539 | 5.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5814.7278 0 -5814.7278 38202.2 71 0 -5956.3667 0 -5956.3667 922.67143 Loop time of 1.5622 on 1 procs for 71 steps with 1484 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5814.72782945851 -5956.36137234153 -5956.36674587759 Force two-norm initial, final = 250.26993 0.28311665 Force max component initial, final = 61.832087 0.071102908 Final line search alpha, max atom move = 1.0000000 0.071102908 Iterations, force evaluations = 71 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5126 | 1.5126 | 1.5126 | 0.0 | 96.83 Neigh | 0.031317 | 0.031317 | 0.031317 | 0.0 | 2.00 Comm | 0.0093584 | 0.0093584 | 0.0093584 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008913 | | | 0.57 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7317.00 ave 7317 max 7317 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: 252100.0 ave 252100 max 252100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252100 Ave neighs/atom = 169.87871 Neighbor list builds = 2 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 = 7 23 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.540 | 5.540 | 5.540 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -5956.3667 0 -5956.3667 922.67143 17109.035 73 0 -5956.3778 0 -5956.3778 -95.824503 17118.645 Loop time of 0.0570621 on 1 procs for 2 steps with 1484 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 = -5956.36674587759 -5956.37623723027 -5956.37780432212 Force two-norm initial, final = 24.755867 0.29313761 Force max component initial, final = 24.754248 0.069961654 Final line search alpha, max atom move = 0.00010602611 7.4177622e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055619 | 0.055619 | 0.055619 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026328 | 0.00026328 | 0.00026328 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00118 | | | 2.07 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318.00 ave 7318 max 7318 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: 252076.0 ave 252076 max 252076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252076 Ave neighs/atom = 169.86253 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 = 7 23 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) = 5.678 | 5.678 | 5.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5956.3778 0 -5956.3778 -95.824503 Loop time of 1.865e-06 on 1 procs for 0 steps with 1484 atoms 107.2% 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 | | 1.865e-06 | | |100.00 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7316.00 ave 7316 max 7316 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: 252052.0 ave 252052 max 252052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252052 Ave neighs/atom = 169.84636 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 = 7 23 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) = 5.678 | 5.678 | 5.678 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 -5956.3778 -5956.3778 27.447588 89.569142 6.9631664 -95.824503 -95.824503 0.44175425 -286.60608 -1.3091837 2.2591802 1041.0174 Loop time of 2.225e-06 on 1 procs for 0 steps with 1484 atoms 224.7% 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 | | 2.225e-06 | | |100.00 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7316.00 ave 7316 max 7316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026.0 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 252052.0 ave 252052 max 252052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252052 Ave neighs/atom = 169.84636 Neighbor list builds = 0 Dangerous builds = 0 1484 -5956.37780432212 eV 2.25918021858136 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02