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 = 3.5181211 3.5181211 3.5181211 Created orthogonal box = (0.0000000 -56.727999 0.0000000) to (28.363999 56.727999 3.5181211) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8000614 4.8000614 3.5181211 Created 519 atoms using lattice units in orthogonal box = (0.0000000 -56.727999 0.0000000) to (28.363999 56.727999 3.5181211) create_atoms CPU = 0.002 seconds 519 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8000614 4.8000614 3.5181211 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -56.727999 0.0000000) to (28.363999 56.727999 3.5181211) create_atoms CPU = 0.002 seconds 521 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1040 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_149104665840_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.867 | 5.867 | 5.867 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3754.8864 0 -3754.8864 168720.27 61 0 -4544.4843 0 -4544.4843 7334.5601 Loop time of 5.10288 on 1 procs for 61 steps with 1040 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3754.88642512797 -4544.48070744865 -4544.48428640078 Force two-norm initial, final = 1645.8821 0.19099088 Force max component initial, final = 487.58162 0.032796222 Final line search alpha, max atom move = 1.0000000 0.032796222 Iterations, force evaluations = 61 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0144 | 5.0144 | 5.0144 | 0.0 | 98.27 Neigh | 0.043523 | 0.043523 | 0.043523 | 0.0 | 0.85 Comm | 0.028815 | 0.028815 | 0.028815 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01615 | | | 0.32 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12176.0 ave 12176 max 12176 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: 340836.0 ave 340836 max 340836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340836 Ave neighs/atom = 327.72692 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.867 | 5.867 | 5.867 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -4544.4843 0 -4544.4843 7334.5601 11321.545 66 0 -4544.6904 0 -4544.6904 343.51249 11367.201 Loop time of 0.341282 on 1 procs for 5 steps with 1040 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4544.48428640075 -4544.68681203252 -4544.69037646663 Force two-norm initial, final = 103.38683 5.2028044 Force max component initial, final = 92.528150 4.6052209 Final line search alpha, max atom move = 0.00015713041 0.00072362023 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33453 | 0.33453 | 0.33453 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001779 | 0.001779 | 0.001779 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004972 | | | 1.46 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12176.0 ave 12176 max 12176 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: 341378.0 ave 341378 max 341378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341378 Ave neighs/atom = 328.24808 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.005 | 6.005 | 6.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4544.6904 0 -4544.6904 343.51249 Loop time of 5.794e-06 on 1 procs for 0 steps with 1040 atoms 207.1% 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 | | 5.794e-06 | | |100.00 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12188.0 ave 12188 max 12188 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: 335308.0 ave 335308 max 335308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335308 Ave neighs/atom = 322.41154 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.005 | 6.005 | 6.005 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 -4544.6904 -4544.6904 28.351719 113.96777 3.51797 343.51249 343.51249 648.81248 337.59428 44.130713 2.1749847 331.77089 Loop time of 6.866e-06 on 1 procs for 0 steps with 1040 atoms 262.2% 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 | | 6.866e-06 | | |100.00 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12188.0 ave 12188 max 12188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167654.0 ave 167654 max 167654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335308.0 ave 335308 max 335308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335308 Ave neighs/atom = 322.41154 Neighbor list builds = 0 Dangerous builds = 0 1040 -4544.69037646663 eV 2.17498474872067 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06