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 = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0.0000000 -36.501077 0.0000000) to (25.808132 36.501077 4.0553566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7792836 4.9565470 4.0553566 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -36.501077 0.0000000) to (25.808132 36.501077 4.0553566) create_atoms CPU = 0.001 seconds 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7792836 4.9565470 4.0553566 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -36.501077 0.0000000) to (25.808132 36.501077 4.0553566) create_atoms CPU = 0.001 seconds 326 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 644 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_427873955970_001#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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2710.3948 0 -2710.3948 14407.534 13 0 -2740.2697 0 -2740.2697 -1884.7614 Loop time of 1.40841 on 1 procs for 13 steps with 644 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 = -2710.39483759555 -2740.26772906106 -2740.26966906298 Force two-norm initial, final = 84.889597 0.13952555 Force max component initial, final = 28.978001 0.019879278 Final line search alpha, max atom move = 1.0000000 0.019879278 Iterations, force evaluations = 13 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4066 | 1.4066 | 1.4066 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090296 | 0.00090296 | 0.00090296 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009375 | | | 0.07 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4691.00 ave 4691 max 4691 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: 72260.0 ave 72260 max 72260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72260 Ave neighs/atom = 112.20497 Neighbor list builds = 0 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -2740.2697 0 -2740.2697 -1884.7614 7640.4914 15 0 -2740.2867 0 -2740.2867 1045.6914 7627.0107 Loop time of 0.25403 on 1 procs for 2 steps with 644 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 = -2740.26966906298 -2740.28509607476 -2740.28671153726 Force two-norm initial, final = 23.912892 2.1502822 Force max component initial, final = 21.960769 2.0289388 Final line search alpha, max atom move = 0.00017759811 0.00036033570 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25336 | 0.25336 | 0.25336 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005282 | | | 0.21 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4677.00 ave 4677 max 4677 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: 73648.0 ave 73648 max 73648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73648 Ave neighs/atom = 114.36025 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.657 | 4.657 | 4.657 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2740.2867 0 -2740.2867 1045.6914 Loop time of 1.576e-06 on 1 procs for 0 steps with 644 atoms 190.4% 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 | | 1.576e-06 | | |100.00 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4677.00 ave 4677 max 4677 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: 73832.0 ave 73832 max 73832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73832 Ave neighs/atom = 114.64596 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.657 | 4.657 | 4.657 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 -2740.2867 -2740.2867 25.801581 73.002154 4.0492293 1045.6914 1045.6914 426.1031 2564.7998 146.17135 2.2257839 431.24932 Loop time of 1.446e-06 on 1 procs for 0 steps with 644 atoms 138.3% 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 | | 1.446e-06 | | |100.00 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4677.00 ave 4677 max 4677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36916.0 ave 36916 max 36916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73832.0 ave 73832 max 73832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73832 Ave neighs/atom = 114.64596 Neighbor list builds = 0 Dangerous builds = 0 644 -2740.28671153726 eV 2.22578389816134 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02