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 -51.824333 0.0000000) to (36.645337 51.824333 5.1313736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7482882 4.5727352 5.1313736 Created 813 atoms using lattice units in orthogonal box = (0.0000000 -51.824333 0.0000000) to (36.645337 51.824333 5.1313736) create_atoms CPU = 0.002 seconds 813 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7482882 4.5727352 5.1313736 Created 821 atoms using lattice units in orthogonal box = (0.0000000 -51.824333 0.0000000) to (36.645337 51.824333 5.1313736) create_atoms CPU = 0.001 seconds 821 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 = 10 28 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 13 atoms, new total = 1621 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 = 10 28 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) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6581.7555 0 -6581.7555 33354.565 834 0 -6885.7512 0 -6885.7512 -25799.929 Loop time of 20.8625 on 1 procs for 834 steps with 1621 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6581.7555323437 -6885.74475026144 -6885.75122469467 Force two-norm initial, final = 300.85198 0.29745004 Force max component initial, final = 52.440600 0.10042919 Final line search alpha, max atom move = 0.72158683 0.072468378 Iterations, force evaluations = 834 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.14 | 20.14 | 20.14 | 0.0 | 96.54 Neigh | 0.40635 | 0.40635 | 0.40635 | 0.0 | 1.95 Comm | 0.16866 | 0.16866 | 0.16866 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1471 | | | 0.71 Nlocal: 1621.00 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8722.00 ave 8722 max 8722 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: 251710.0 ave 251710 max 251710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251710 Ave neighs/atom = 155.28069 Neighbor list builds = 25 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 = 10 28 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 : 834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 834 0 -6885.7512 0 -6885.7512 -25799.929 19490.19 869 0 -6903.9578 0 -6903.9578 -36.885792 19120.87 Loop time of 0.518701 on 1 procs for 35 steps with 1621 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 = -6885.75122469467 -6903.95734678039 -6903.95783131866 Force two-norm initial, final = 978.74876 2.1328757 Force max component initial, final = 975.97946 0.91451786 Final line search alpha, max atom move = 0.00036807789 0.00033661381 Iterations, force evaluations = 35 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48217 | 0.48217 | 0.48217 | 0.0 | 92.96 Neigh | 0.016751 | 0.016751 | 0.016751 | 0.0 | 3.23 Comm | 0.0032293 | 0.0032293 | 0.0032293 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01655 | | | 3.19 Nlocal: 1621.00 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9071.00 ave 9071 max 9071 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: 261008.0 ave 261008 max 261008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261008 Ave neighs/atom = 161.01666 Neighbor list builds = 1 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 = 10 28 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) = 5.678 | 5.678 | 5.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6903.9578 0 -6903.9578 -36.885792 Loop time of 2.421e-06 on 1 procs for 0 steps with 1621 atoms 165.2% 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 | | 2.421e-06 | | |100.00 Nlocal: 1621.00 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9073.00 ave 9073 max 9073 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: 260970.0 ave 260970 max 260970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260970 Ave neighs/atom = 160.99321 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 = 10 28 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) = 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 -6903.9578 -6903.9578 36.819682 104.76003 4.9571492 -36.885792 -36.885792 15.509905 -77.450961 -48.71632 2.2706454 4744.8723 Loop time of 2.722e-06 on 1 procs for 0 steps with 1621 atoms 257.2% 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 | | 2.722e-06 | | |100.00 Nlocal: 1621.00 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9073.00 ave 9073 max 9073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130485.0 ave 130485 max 130485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260970.0 ave 260970 max 260970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260970 Ave neighs/atom = 160.99321 Neighbor list builds = 0 Dangerous builds = 0 1621 -6903.95744484214 eV 2.27064539395043 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21