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 = 4.2107185 4.2107185 4.2107185 Created orthogonal box = (0.0000000 -64.135754 0.0000000) to (32.067877 64.135754 4.2107185) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5289443 5.5289443 4.2107185 Created 464 atoms using lattice units in orthogonal box = (0.0000000 -64.135754 0.0000000) to (32.067877 64.135754 4.2107185) create_atoms CPU = 0.002 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5289443 5.5289443 4.2107185 Created 466 atoms using lattice units in orthogonal box = (0.0000000 -64.135754 0.0000000) to (32.067877 64.135754 4.2107185) create_atoms CPU = 0.002 seconds 466 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 ghost atom cutoff = 9 binsize = 4.5, bins = 8 29 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 930 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_137572817842_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.020 | 5.020 | 5.020 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5847.917 0 -5847.917 -365137.47 21 0 -59032.387 0 -59032.387 -161567.9 Loop time of 2.71106 on 1 procs for 21 steps with 930 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5847.91699089886 -59032.3870721043 -59032.3870721043 Force two-norm initial, final = 5081.7291 28880.585 Force max component initial, final = 1729.7770 8685.4719 Final line search alpha, max atom move = 1.0471448e-17 9.0949470e-14 Iterations, force evaluations = 21 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6697 | 2.6697 | 2.6697 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027054 | 0.027054 | 0.027054 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01431 | | | 0.53 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 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: 163248.0 ave 163248 max 163248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163248 Ave neighs/atom = 175.53548 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.020 | 5.020 | 5.020 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -59032.387 0 -59032.387 -161567.9 17320.348 24 0 -59045.235 0 -59045.235 -161706.59 17313.503 Loop time of 1.52613 on 1 procs for 3 steps with 930 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -59032.3870721044 -59045.2345015326 -59045.2345015326 Force two-norm initial, final = 29040.179 19055.092 Force max component initial, final = 8685.4719 5658.0065 Final line search alpha, max atom move = 2.9592081e-17 1.6743219e-13 Iterations, force evaluations = 3 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4732 | 1.4732 | 1.4732 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013263 | 0.013263 | 0.013263 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03968 | | | 2.60 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 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: 162972.0 ave 162972 max 162972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162972 Ave neighs/atom = 175.23871 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 ghost atom cutoff = 9 binsize = 4.5, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -59045.235 0 -59045.235 -161706.59 Loop time of 7.587e-06 on 1 procs for 0 steps with 930 atoms 171.3% 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 | | 7.587e-06 | | |100.00 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 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: 162972.0 ave 162972 max 162972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162972 Ave neighs/atom = 175.23871 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 ghost atom cutoff = 9 binsize = 4.5, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.158 | 5.158 | 5.158 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 -59045.235 -59045.235 32.063116 128.25473 4.21023 -161706.59 -161706.59 -181997.56 -161027.74 -142094.47 0.0028039372 642.18544 Loop time of 6.997e-06 on 1 procs for 0 steps with 930 atoms 271.5% 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 | | 6.997e-06 | | |100.00 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81486.0 ave 81486 max 81486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162972.0 ave 162972 max 162972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162972 Ave neighs/atom = 175.23871 Neighbor list builds = 0 Dangerous builds = 0 930 -58955.9087641326 eV 0.00280393718381467 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04