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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0.0000000 -63.779446 0.0000000) to (39.056775 63.779446 9.9204307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2994798 6.1722045 6.6136205 Created 1488 atoms using lattice units in orthogonal box = (0.0000000 -63.779446 0.0000000) to (39.056775 63.779446 9.9204307) create_atoms CPU = 0.003 seconds 1488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2994798 6.1722045 6.6136205 Created 1494 atoms using lattice units in orthogonal box = (0.0000000 -63.779446 0.0000000) to (39.056775 63.779446 9.9204307) create_atoms CPU = 0.002 seconds 1494 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 37 3 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2982 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_315820974149_001#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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.613 | 5.613 | 5.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9371.909 0 -9371.909 35138.842 82 0 -9989.79 0 -9989.79 5391.1777 Loop time of 13.8726 on 1 procs for 82 steps with 2982 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9371.90901513366 -9989.78214432352 -9989.79001671785 Force two-norm initial, final = 555.08383 0.35364648 Force max component initial, final = 97.401332 0.046342568 Final line search alpha, max atom move = 1.0000000 0.046342568 Iterations, force evaluations = 82 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.813 | 13.813 | 13.813 | 0.0 | 99.57 Neigh | 0.020097 | 0.020097 | 0.020097 | 0.0 | 0.14 Comm | 0.015549 | 0.015549 | 0.015549 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02351 | | | 0.17 Nlocal: 2982.00 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7813.00 ave 7813 max 7813 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: 241800.0 ave 241800 max 241800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241800 Ave neighs/atom = 81.086519 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.613 | 5.613 | 5.613 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -9989.79 0 -9989.79 5391.1777 49423.972 90 0 -9990.7914 0 -9990.7914 -97.744614 49770.965 Loop time of 0.814961 on 1 procs for 8 steps with 2982 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 = -9989.79001671784 -9990.78979001977 -9990.79139917265 Force two-norm initial, final = 320.68312 5.6685587 Force max component initial, final = 280.18589 3.9255331 Final line search alpha, max atom move = 0.00010783790 0.00042332125 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78977 | 0.78977 | 0.78977 | 0.0 | 96.91 Neigh | 0.019431 | 0.019431 | 0.019431 | 0.0 | 2.38 Comm | 0.0009137 | 0.0009137 | 0.0009137 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004847 | | | 0.59 Nlocal: 2982.00 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7794.00 ave 7794 max 7794 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: 234768.0 ave 234768 max 234768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234768 Ave neighs/atom = 78.728370 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.751 | 5.751 | 5.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9990.7914 0 -9990.7914 -97.744614 Loop time of 2.556e-06 on 1 procs for 0 steps with 2982 atoms 195.6% 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 | | 2.556e-06 | | |100.00 Nlocal: 2982.00 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7790.00 ave 7790 max 7790 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: 234864.0 ave 234864 max 234864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234864 Ave neighs/atom = 78.760563 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.751 | 5.751 | 5.751 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 -9990.7914 -9990.7914 39.070099 128.49375 9.9140145 -97.744614 -97.744614 -126.40989 -44.395803 -122.42814 2.5102341 1301.8373 Loop time of 2.563e-06 on 1 procs for 0 steps with 2982 atoms 234.1% 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 | | 2.563e-06 | | |100.00 Nlocal: 2982.00 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7790.00 ave 7790 max 7790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117432.0 ave 117432 max 117432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234864.0 ave 234864 max 234864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234864 Ave neighs/atom = 78.760563 Neighbor list builds = 0 Dangerous builds = 0 2982 -9990.79139917265 eV 2.51023412004238 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15