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 = 3.6284291 3.6284291 3.6284291 Created orthogonal box = (0.0000000 -41.050989 0.0000000) to (3.6284291 41.050989 5.1313736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6284291 5.1313736 5.1313736 Created 64 atoms using lattice units in orthogonal box = (0.0000000 -41.050989 0.0000000) to (3.6284291 41.050989 5.1313736) create_atoms CPU = 0.001 seconds 64 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6284291 5.1313736 5.1313736 Created 66 atoms using lattice units in orthogonal box = (0.0000000 -41.050989 0.0000000) to (3.6284291 41.050989 5.1313736) create_atoms CPU = 0.000 seconds 66 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 1 22 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 7.549891471862793 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 130 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_650279905230_005#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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 1 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 4.449 | 4.449 | 4.449 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -341.20736 0 -341.20736 368306.68 114 0 -545.80962 0 -545.80962 6234.8683 Loop time of 0.270754 on 1 procs for 114 steps with 130 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -341.207359158122 -545.809141473098 -545.809615898134 Force two-norm initial, final = 700.58040 0.066276092 Force max component initial, final = 292.70814 0.012758064 Final line search alpha, max atom move = 1.0000000 0.012758064 Iterations, force evaluations = 114 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26163 | 0.26163 | 0.26163 | 0.0 | 96.63 Neigh | 0.001237 | 0.001237 | 0.001237 | 0.0 | 0.46 Comm | 0.005409 | 0.005409 | 0.005409 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002481 | | | 0.92 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968.00 ave 2968 max 2968 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: 19640.0 ave 19640 max 19640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19640 Ave neighs/atom = 151.07692 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 1 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.450 | 4.450 | 4.450 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114 0 -545.80962 0 -545.80962 6234.8683 1528.6423 563 0 -553.8444 0 -553.8444 -811.68641 1529.3098 Loop time of 0.759671 on 1 procs for 449 steps with 130 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -545.809615898134 -553.843886153835 -553.84439984377 Force two-norm initial, final = 79.309145 1.6248642 Force max component initial, final = 70.154786 1.0676915 Final line search alpha, max atom move = 0.0015987315 0.0017069521 Iterations, force evaluations = 449 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68765 | 0.68765 | 0.68765 | 0.0 | 90.52 Neigh | 0.0051658 | 0.0051658 | 0.0051658 | 0.0 | 0.68 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05351 | | | 7.04 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2898.00 ave 2898 max 2898 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: 20544.0 ave 20544 max 20544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20544 Ave neighs/atom = 158.03077 Neighbor list builds = 4 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 2 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -553.8444 0 -553.8444 -811.68641 Loop time of 1.812e-06 on 1 procs for 0 steps with 130 atoms 165.6% 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 | | 1.812e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865.00 ave 2865 max 2865 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: 20636.0 ave 20636 max 20636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20636 Ave neighs/atom = 158.73846 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 2 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 4.576 | 4.576 | 4.576 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 -553.8444 -553.8444 3.9993628 77.333381 4.9446742 -811.68641 -811.68641 -825.54191 -1053.5959 -555.92148 2.4276329 69.428667 Loop time of 1.821e-06 on 1 procs for 0 steps with 130 atoms 164.7% 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 | | 1.821e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865.00 ave 2865 max 2865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10318.0 ave 10318 max 10318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20636.0 ave 20636 max 20636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20636 Ave neighs/atom = 158.73846 Neighbor list builds = 0 Dangerous builds = 0 130 -553.844368849356 eV 2.42763289373204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01