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 = 4.0397985 4.0397985 4.0397985 Created orthogonal box = (0.0000000 -65.638956 0.0000000) to (23.206875 65.638956 5.7131378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3291478 4.9726481 5.7131378 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -65.638956 0.0000000) to (23.206875 65.638956 5.7131378) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3291478 4.9726481 5.7131378 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -65.638956 0.0000000) to (23.206875 65.638956 5.7131378) create_atoms CPU = 0.001 seconds 530 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 4 23 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 11.77941 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1054 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_279544746097_004#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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 4 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 6.325 | 6.325 | 6.325 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2907.1976 0 -2907.1976 13902.306 174 0 -3034.0587 0 -3034.0587 144.37008 Loop time of 5.63064 on 1 procs for 174 steps with 1054 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2907.19760170238 -3034.05569640743 -3034.05867668963 Force two-norm initial, final = 164.90100 0.18066034 Force max component initial, final = 44.755374 0.014587160 Final line search alpha, max atom move = 1.0000000 0.014587160 Iterations, force evaluations = 174 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4018 | 5.4018 | 5.4018 | 0.0 | 95.94 Neigh | 0.16887 | 0.16887 | 0.16887 | 0.0 | 3.00 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02153 | | | 0.38 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12049.0 ave 12049 max 12049 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: 426900.0 ave 426900 max 426900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426900 Ave neighs/atom = 405.02846 Neighbor list builds = 7 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 4 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.325 | 6.325 | 6.325 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -3034.0587 0 -3034.0587 144.37008 17405.36 175 0 -3034.0602 0 -3034.0602 -83.560246 17410.57 Loop time of 0.0551087 on 1 procs for 1 steps with 1054 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 = -3034.05867668964 -3034.05867668964 -3034.06020363563 Force two-norm initial, final = 6.9377294 1.7148181 Force max component initial, final = 5.9870502 1.4232992 Final line search alpha, max atom move = 0.00016702716 0.00023772962 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053933 | 0.053933 | 0.053933 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027908 | 0.00027908 | 0.00027908 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008971 | | | 1.63 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12073.0 ave 12073 max 12073 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: 428380.0 ave 428380 max 428380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428380 Ave neighs/atom = 406.43264 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 4 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 6.463 | 6.463 | 6.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3034.0602 0 -3034.0602 -83.560246 Loop time of 2.106e-06 on 1 procs for 0 steps with 1054 atoms 189.9% 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 | | 2.106e-06 | | |100.00 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12073.0 ave 12073 max 12073 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: 427048.0 ave 427048 max 427048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427048 Ave neighs/atom = 405.16888 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 4 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 6.463 | 6.463 | 6.463 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 -3034.0602 -3034.0602 23.202398 131.29253 5.7153142 -83.560246 -83.560246 -130.95129 -72.199482 -47.529969 2.6141551 875.45908 Loop time of 2.459e-06 on 1 procs for 0 steps with 1054 atoms 244.0% 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 | | 2.459e-06 | | |100.00 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12073.0 ave 12073 max 12073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213524.0 ave 213524 max 213524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427048.0 ave 427048 max 427048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427048 Ave neighs/atom = 405.16888 Neighbor list builds = 0 Dangerous builds = 0 1054 -3034.06020363563 eV 2.61415506582297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06