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 = 2.8147787 2.8147787 2.8147787 Created orthogonal box = (0.0000000 -34.702923 0.0000000) to (12.269336 34.702923 3.9806983) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5202817 3.6529392 3.9806983 Created 152 atoms using lattice units in orthogonal box = (0.0000000 -34.702923 0.0000000) to (12.269336 34.702923 3.9806983) create_atoms CPU = 0.000 seconds 152 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5202817 3.6529392 3.9806983 Created 154 atoms using lattice units in orthogonal box = (0.0000000 -34.702923 0.0000000) to (12.269336 34.702923 3.9806983) create_atoms CPU = 0.000 seconds 154 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 19 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 304 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_255315407910_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.445 | 4.445 | 4.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -959.18097 0 -959.18097 198515.67 78 0 -1246.0796 0 -1246.0796 6754.8614 Loop time of 0.394637 on 1 procs for 78 steps with 304 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 = -959.180973350198 -1246.07844409007 -1246.07962624048 Force two-norm initial, final = 737.86273 0.21865390 Force max component initial, final = 209.24498 0.086001473 Final line search alpha, max atom move = 1.0000000 0.086001473 Iterations, force evaluations = 78 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38523 | 0.38523 | 0.38523 | 0.0 | 97.62 Neigh | 0.0028982 | 0.0028982 | 0.0028982 | 0.0 | 0.73 Comm | 0.0039707 | 0.0039707 | 0.0039707 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002541 | | | 0.64 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397.00 ave 3397 max 3397 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: 50232.0 ave 50232 max 50232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50232 Ave neighs/atom = 165.23684 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -1246.0796 0 -1246.0796 6754.8614 3389.8179 85 0 -1246.1634 0 -1246.1634 47.965813 3400.3605 Loop time of 0.0273799 on 1 procs for 7 steps with 304 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 = -1246.07962624048 -1246.1632433978 -1246.16342020389 Force two-norm initial, final = 32.543190 0.61309143 Force max component initial, final = 30.410463 0.18511367 Final line search alpha, max atom move = 0.00052861789 9.7854399e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025924 | 0.025924 | 0.025924 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033127 | 0.00033127 | 0.00033127 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001125 | | | 4.11 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393.00 ave 3393 max 3393 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: 50604.0 ave 50604 max 50604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50604 Ave neighs/atom = 166.46053 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.583 | 4.583 | 4.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1246.1634 0 -1246.1634 47.965813 Loop time of 1.446e-06 on 1 procs for 0 steps with 304 atoms 138.3% 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 | | 1.446e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393.00 ave 3393 max 3393 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: 50592.0 ave 50592 max 50592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50592 Ave neighs/atom = 166.42105 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.583 | 4.583 | 4.583 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 -1246.1634 -1246.1634 12.328761 69.14555 3.9887912 47.965813 47.965813 39.392427 86.894458 17.610555 2.3004168 137.76622 Loop time of 1.476e-06 on 1 procs for 0 steps with 304 atoms 203.3% 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 | | 1.476e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393.00 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25296.0 ave 25296 max 25296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50592.0 ave 50592 max 50592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50592 Ave neighs/atom = 166.42105 Neighbor list builds = 0 Dangerous builds = 0 304 -1246.16342020389 eV 2.30041677568762 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01