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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -42.423405 0.0000000) to (51.952895 42.423405 9.9070283) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6121866 6.1700888 6.6046855 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -42.423405 0.0000000) to (51.952895 42.423405 9.9070283) create_atoms CPU = 0.002 seconds 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6121866 6.1700888 6.6046855 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -42.423405 0.0000000) to (51.952895 42.423405 9.9070283) create_atoms CPU = 0.002 seconds 1321 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 17 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 2604 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_722733117926_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.354 | 7.354 | 7.354 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8560.1935 0 -8560.1935 -915.45852 49 0 -8595.8081 0 -8595.8081 -3489.5887 Loop time of 2.93905 on 1 procs for 49 steps with 2604 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 = -8560.19347133053 -8595.80022877294 -8595.80813509733 Force two-norm initial, final = 30.955533 0.22718425 Force max component initial, final = 6.1064464 0.040950821 Final line search alpha, max atom move = 1.0000000 0.040950821 Iterations, force evaluations = 49 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8792 | 2.8792 | 2.8792 | 0.0 | 97.96 Neigh | 0.036105 | 0.036105 | 0.036105 | 0.0 | 1.23 Comm | 0.010684 | 0.010684 | 0.010684 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01303 | | | 0.44 Nlocal: 2604.00 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11054.0 ave 11054 max 11054 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: 637802.0 ave 637802 max 637802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637802 Ave neighs/atom = 244.93164 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.354 | 7.354 | 7.354 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -8595.8081 0 -8595.8081 -3489.5887 43670.551 52 0 -8595.9827 0 -8595.9827 -312.62015 43513.462 Loop time of 0.168692 on 1 procs for 3 steps with 2604 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 = -8595.80813509738 -8595.97477538784 -8595.9826912845 Force two-norm initial, final = 131.42960 11.644952 Force max component initial, final = 111.38082 11.233031 Final line search alpha, max atom move = 4.9691296e-05 0.00055818389 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16632 | 0.16632 | 0.16632 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040046 | 0.00040046 | 0.00040046 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00197 | | | 1.17 Nlocal: 2604.00 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11109.0 ave 11109 max 11109 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: 638486.0 ave 638486 max 638486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638486 Ave neighs/atom = 245.19432 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.492 | 7.492 | 7.492 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8595.9827 0 -8595.9827 -312.62015 Loop time of 2.181e-06 on 1 procs for 0 steps with 2604 atoms 183.4% 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 | | 2.181e-06 | | |100.00 Nlocal: 2604.00 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11119.0 ave 11119 max 11119 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: 638800.0 ave 638800 max 638800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638800 Ave neighs/atom = 245.31490 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.492 | 7.492 | 7.492 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 -8595.9827 -8595.9827 51.907497 84.846811 9.8800246 -312.62015 -312.62015 413.2416 -1463.3596 112.25753 2.5868136 2266.3167 Loop time of 2.397e-06 on 1 procs for 0 steps with 2604 atoms 250.3% 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 | | 2.397e-06 | | |100.00 Nlocal: 2604.00 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11119.0 ave 11119 max 11119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 319400.0 ave 319400 max 319400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 638800.0 ave 638800 max 638800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638800 Ave neighs/atom = 245.31490 Neighbor list builds = 0 Dangerous builds = 0 2604 -8595.9826912845 eV 2.58681357100218 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03