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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0.0000000 -53.829586 0.0000000) to (26.914793 53.829586 3.1501383) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0556538 4.0556538 3.1501383 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -53.829586 0.0000000) to (26.914793 53.829586 3.1501383) create_atoms CPU = 0.002 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0556538 4.0556538 3.1501383 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -53.829586 0.0000000) to (26.914793 53.829586 3.1501383) create_atoms CPU = 0.001 seconds 293 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 7 27 1 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 8.100217049417179 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 585 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_230319944007_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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3817.422 0 -3817.422 49118.307 30 0 -3962.3927 0 -3962.3927 21216.386 Loop time of 0.500176 on 1 procs for 30 steps with 585 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 = -3817.42201925204 -3962.38944339338 -3962.39266927706 Force two-norm initial, final = 344.32292 0.17321057 Force max component initial, final = 163.31473 0.058285163 Final line search alpha, max atom move = 0.55823839 0.032537015 Iterations, force evaluations = 30 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48861 | 0.48861 | 0.48861 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067066 | 0.0067066 | 0.0067066 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004854 | | | 0.97 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5883.00 ave 5883 max 5883 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: 79954.0 ave 79954 max 79954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79954 Ave neighs/atom = 136.67350 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -3962.3927 0 -3962.3927 21216.386 9127.9174 42 0 -3963.5918 0 -3963.5918 98.922044 9203.0292 Loop time of 0.164438 on 1 procs for 12 steps with 585 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3962.39266927706 -3963.59175663155 -3963.59179647372 Force two-norm initial, final = 254.23600 1.2162336 Force max component initial, final = 237.36711 0.73654141 Final line search alpha, max atom move = 0.0015710256 0.0011571254 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14514 | 0.14514 | 0.14514 | 0.0 | 88.26 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 6.77 Comm | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006005 | | | 3.65 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865.00 ave 5865 max 5865 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: 79664.0 ave 79664 max 79664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79664 Ave neighs/atom = 136.17778 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3963.5918 0 -3963.5918 98.922044 Loop time of 6.004e-06 on 1 procs for 0 steps with 585 atoms 133.2% 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 | | 6.004e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871.00 ave 5871 max 5871 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: 79632.0 ave 79632 max 79632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79632 Ave neighs/atom = 136.12308 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.664 | 4.664 | 4.664 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 -3963.5918 -3963.5918 26.901032 108.81185 3.1440226 98.922044 98.922044 128.16063 89.085406 79.520099 2.517368 346.1532 Loop time of 7.698e-06 on 1 procs for 0 steps with 585 atoms 181.9% 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 | | 7.698e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871.00 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39816.0 ave 39816 max 39816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79632.0 ave 79632 max 79632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79632 Ave neighs/atom = 136.12308 Neighbor list builds = 0 Dangerous builds = 0 585 -3963.59179647372 eV 2.51736800039783 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01