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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -67.971628 0.0000000) to (39.243438 67.971628 5.8718543) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2715065 5.4106768 5.8718543 Created 804 atoms using lattice units in orthogonal box = (0.0000000 -67.971628 0.0000000) to (39.243438 67.971628 5.8718543) create_atoms CPU = 0.002 seconds 804 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2715065 5.4106768 5.8718543 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -67.971628 0.0000000) to (39.243438 67.971628 5.8718543) create_atoms CPU = 0.002 seconds 806 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 14 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1610 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 24.09 | 24.09 | 24.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 119511.8 0 119511.8 36979046 487 0 -58669.189 0 -58669.189 -202515.65 Loop time of 37.1636 on 1 procs for 487 steps with 1610 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 119511.801474902 -58669.1309172915 -58669.189368778 Force two-norm initial, final = 881047.61 4.0264511 Force max component initial, final = 428977.42 1.4871514 Final line search alpha, max atom move = 0.060202270 0.089529890 Iterations, force evaluations = 487 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.519 | 34.519 | 34.519 | 0.0 | 92.88 Neigh | 2.0982 | 2.0982 | 2.0982 | 0.0 | 5.65 Comm | 0.39303 | 0.39303 | 0.39303 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1533 | | | 0.41 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32800.0 ave 32800 max 32800 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: 2.99863e+06 ave 2.99863e+06 max 2.99863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2998628 Ave neighs/atom = 1862.5019 Neighbor list builds = 15 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 24.47 | 24.47 | 24.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 487 0 -58669.189 0 -58669.189 -202515.65 31325.642 510 0 -58906.892 0 -58906.892 5830.4571 30979.055 Loop time of 1.24614 on 1 procs for 23 steps with 1610 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 = -58669.1893687781 -58906.8631574633 -58906.8921458767 Force two-norm initial, final = 19084.161 239.92873 Force max component initial, final = 15582.602 190.96126 Final line search alpha, max atom move = 3.8487486e-05 0.0073496187 Iterations, force evaluations = 23 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94626 | 0.94626 | 0.94626 | 0.0 | 75.94 Neigh | 0.26063 | 0.26063 | 0.26063 | 0.0 | 20.91 Comm | 0.008464 | 0.008464 | 0.008464 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03078 | | | 2.47 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32768.0 ave 32768 max 32768 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: 3.02756e+06 ave 3.02756e+06 max 3.02756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3027562 Ave neighs/atom = 1880.4733 Neighbor list builds = 2 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 23.36 | 23.36 | 23.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -58906.892 0 -58906.892 5830.4571 Loop time of 2.3e-06 on 1 procs for 0 steps with 1610 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32388.0 ave 32388 max 32388 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: 3.03142e+06 ave 3.03142e+06 max 3.03142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3031420 Ave neighs/atom = 1882.8696 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 23.36 | 23.36 | 23.36 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 -58906.892 -58906.892 39.156547 133.02348 5.9475141 5830.4571 5830.4571 1355.3043 6132.6665 10003.401 2.7947309 11802.127 Loop time of 2.753e-06 on 1 procs for 0 steps with 1610 atoms 290.6% 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 | | 2.753e-06 | | |100.00 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32388.0 ave 32388 max 32388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.51571e+06 ave 1.51571e+06 max 1.51571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.03142e+06 ave 3.03142e+06 max 3.03142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3031420 Ave neighs/atom = 1882.8696 Neighbor list builds = 0 Dangerous builds = 0 1610 -58906.8921458766 eV 2.79473090177093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:39