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 = 3.1582519 3.1582519 3.1582519 Created orthogonal box = (0.0000000 -56.848535 0.0000000) to (40.197985 56.848535 4.4664427) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4589856 5.2637532 4.4664427 Created 647 atoms using lattice units in orthogonal box = (0.0000000 -56.848535 0.0000000) to (40.197985 56.848535 4.4664427) create_atoms CPU = 0.002 seconds 647 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4589856 5.2637532 4.4664427 Created 649 atoms using lattice units in orthogonal box = (0.0000000 -56.848535 0.0000000) to (40.197985 56.848535 4.4664427) create_atoms CPU = 0.002 seconds 649 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 27 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1289 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_228581001644_004#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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.453 | 5.453 | 5.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6209.7747 0 -6209.7747 175083.75 638 0 -8273.3842 0 -8273.3842 -19653.245 Loop time of 8.21113 on 1 procs for 638 steps with 1289 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 = -6209.77474664442 -8273.37687820649 -8273.38421164125 Force two-norm initial, final = 3141.7633 0.73908284 Force max component initial, final = 963.16035 0.38480775 Final line search alpha, max atom move = 0.48320890 0.18594253 Iterations, force evaluations = 638 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7133 | 7.7133 | 7.7133 | 0.0 | 93.94 Neigh | 0.35975 | 0.35975 | 0.35975 | 0.0 | 4.38 Comm | 0.076028 | 0.076028 | 0.076028 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06209 | | | 0.76 Nlocal: 1289.00 ave 1289 max 1289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 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: 189146.0 ave 189146 max 189146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189146 Ave neighs/atom = 146.73856 Neighbor list builds = 30 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.075 | 5.075 | 5.075 Mbytes Step Temp E_pair E_mol TotEng Press Volume 638 0 -8273.3842 0 -8273.3842 -19653.245 20413.399 667 0 -8315.5235 0 -8315.5235 50.089601 20211.057 Loop time of 0.250847 on 1 procs for 29 steps with 1289 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 = -8273.38421164134 -8315.52300303358 -8315.52349726062 Force two-norm initial, final = 2151.4215 5.8485181 Force max component initial, final = 1468.3867 3.6848691 Final line search alpha, max atom move = 0.00067453861 0.0024855865 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21585 | 0.21585 | 0.21585 | 0.0 | 86.05 Neigh | 0.023044 | 0.023044 | 0.023044 | 0.0 | 9.19 Comm | 0.0022927 | 0.0022927 | 0.0022927 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009664 | | | 3.85 Nlocal: 1289.00 ave 1289 max 1289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255.00 ave 8255 max 8255 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: 203044.0 ave 203044 max 203044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203044 Ave neighs/atom = 157.52056 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.595 | 5.595 | 5.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8315.5235 0 -8315.5235 50.089601 Loop time of 1.842e-06 on 1 procs for 0 steps with 1289 atoms 162.9% 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 | | 1.842e-06 | | |100.00 Nlocal: 1289.00 ave 1289 max 1289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255.00 ave 8255 max 8255 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: 203076.0 ave 203076 max 203076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203076 Ave neighs/atom = 157.54538 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.595 | 5.595 | 5.595 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 -8315.5235 -8315.5235 39.37436 111.83957 4.5896551 50.089601 50.089601 286.1229 -234.20429 98.350189 2.3502893 8115.9857 Loop time of 2.029e-06 on 1 procs for 0 steps with 1289 atoms 197.1% 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 | | 2.029e-06 | | |100.00 Nlocal: 1289.00 ave 1289 max 1289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255.00 ave 8255 max 8255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101538.0 ave 101538 max 101538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203076.0 ave 203076 max 203076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203076 Ave neighs/atom = 157.54538 Neighbor list builds = 0 Dangerous builds = 0 1289 -8315.52349726062 eV 2.35028926747431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08