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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -36.947674 0.0000000) to (26.125951 36.947674 5.1737092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6104619 5.7957135 5.1737092 Created 408 atoms using lattice units in orthogonal box = (0.0000000 -36.947674 0.0000000) to (26.125951 36.947674 5.1737092) create_atoms CPU = 0.001 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6104619 5.7957135 5.1737092 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -36.947674 0.0000000) to (26.125951 36.947674 5.1737092) create_atoms CPU = 0.001 seconds 410 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 810 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_737567242631_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2799.7287 0 -2799.7287 112904.64 491 0 -3281.113 0 -3281.113 -65425.613 Loop time of 5.05254 on 1 procs for 491 steps with 810 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 = -2799.72871098417 -3281.1100038311 -3281.11295413438 Force two-norm initial, final = 1073.1922 0.15900552 Force max component initial, final = 313.97332 0.024545805 Final line search alpha, max atom move = 1.0000000 0.024545805 Iterations, force evaluations = 491 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9123 | 4.9123 | 4.9123 | 0.0 | 97.22 Neigh | 0.075234 | 0.075234 | 0.075234 | 0.0 | 1.49 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02953 | | | 0.58 Nlocal: 810.000 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4986.00 ave 4986 max 4986 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: 108804.0 ave 108804 max 108804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108804 Ave neighs/atom = 134.32593 Neighbor list builds = 12 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 491 0 -3281.113 0 -3281.113 -65425.613 9988.2915 536 0 -3300.3202 0 -3300.3202 -7.5308716 9527.4346 Loop time of 0.271361 on 1 procs for 45 steps with 810 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 = -3281.11295413437 -3300.31694857505 -3300.32019414075 Force two-norm initial, final = 797.54301 2.7205083 Force max component initial, final = 648.60579 0.85236986 Final line search alpha, max atom move = 0.00017517915 0.00014931743 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25459 | 0.25459 | 0.25459 | 0.0 | 93.82 Neigh | 0.0064743 | 0.0064743 | 0.0064743 | 0.0 | 2.39 Comm | 0.001831 | 0.001831 | 0.001831 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008463 | | | 3.12 Nlocal: 810.000 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5076.00 ave 5076 max 5076 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: 113212.0 ave 113212 max 113212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113212 Ave neighs/atom = 139.76790 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3300.3202 0 -3300.3202 -7.5308716 Loop time of 1.868e-06 on 1 procs for 0 steps with 810 atoms 107.1% 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 | | 1.868e-06 | | |100.00 Nlocal: 810.000 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5083.00 ave 5083 max 5083 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: 113208.0 ave 113208 max 113208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113208 Ave neighs/atom = 139.76296 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.084 | 5.084 | 5.084 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 -3300.3202 -3300.3202 26.508188 72.523697 4.9558254 -7.5308716 -7.5308716 -145.43549 27.553128 95.289749 2.274318 2176.4219 Loop time of 1.559e-06 on 1 procs for 0 steps with 810 atoms 128.3% 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 | | 1.559e-06 | | |100.00 Nlocal: 810.000 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5083.00 ave 5083 max 5083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56604.0 ave 56604 max 56604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113208.0 ave 113208 max 113208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113208 Ave neighs/atom = 139.76296 Neighbor list builds = 0 Dangerous builds = 0 810 -3300.32019414075 eV 2.27431799733756 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05