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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -34.038386 0.0000000) to (11.345080 34.038386 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3634922 4.3634922 3.1465590 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -34.038386 0.0000000) to (11.345080 34.038386 3.1465590) create_atoms CPU = 0.001 seconds 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3634922 4.3634922 3.1465590 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -34.038386 0.0000000) to (11.345080 34.038386 3.1465590) create_atoms CPU = 0.001 seconds 79 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 4 24 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 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_805823015127_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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.370 | 4.370 | 4.370 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1034.9644 0 -1034.9644 -3661.8498 28 0 -1041.0063 0 -1041.0063 -22072.816 Loop time of 0.504569 on 1 procs for 28 steps with 154 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1034.96436270107 -1041.00522833885 -1041.00625961743 Force two-norm initial, final = 8.1326296 0.11732143 Force max component initial, final = 2.9714425 0.017773867 Final line search alpha, max atom move = 1.0000000 0.017773867 Iterations, force evaluations = 28 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50146 | 0.50146 | 0.50146 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017887 | 0.0017887 | 0.0017887 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001318 | | | 0.26 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1504.00 ave 1504 max 1504 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: 8764.00 ave 8764 max 8764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8764 Ave neighs/atom = 56.909091 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.370 | 4.370 | 4.370 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1041.0063 0 -1041.0063 -22072.816 2430.202 34 0 -1041.1341 0 -1041.1341 -3757.1377 2412.8792 Loop time of 0.0882249 on 1 procs for 6 steps with 154 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1041.00625961743 -1041.13359135426 -1041.13406655349 Force two-norm initial, final = 46.863697 0.14714788 Force max component initial, final = 39.633364 0.022368949 Final line search alpha, max atom move = 0.00050896522 1.1385017e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08688 | 0.08688 | 0.08688 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029839 | 0.00029839 | 0.00029839 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001046 | | | 1.19 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1540.00 ave 1540 max 1540 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: 8824.00 ave 8824 max 8824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8824 Ave neighs/atom = 57.298701 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1041.1341 0 -1041.1341 -3757.1377 Loop time of 6.615e-06 on 1 procs for 0 steps with 154 atoms 136.1% 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 | | 6.615e-06 | | |100.00 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1574.00 ave 1574 max 1574 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: 8844.00 ave 8844 max 8844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8844 Ave neighs/atom = 57.428571 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.509 | 4.509 | 4.509 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 -1041.1341 -1041.1341 11.322638 68.076771 3.1303218 -3757.1377 -3757.1377 -7.2707706 -11268.999 4.8567809 2.4581457 131.97267 Loop time of 6.695e-06 on 1 procs for 0 steps with 154 atoms 179.2% 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 | | 6.695e-06 | | |100.00 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1574.00 ave 1574 max 1574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4422.00 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8844.00 ave 8844 max 8844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8844 Ave neighs/atom = 57.428571 Neighbor list builds = 0 Dangerous builds = 0 154 -1041.13406655349 eV 2.45814565496129 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00