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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -37.586835 0.0000000) to (21.698737 37.586835 6.0968188) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7101940 5.2748513 6.0968188 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.586835 0.0000000) to (21.698737 37.586835 6.0968188) create_atoms CPU = 0.003 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7101940 5.2748513 6.0968188 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.586835 0.0000000) to (21.698737 37.586835 6.0968188) create_atoms CPU = 0.002 seconds 458 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 26 3 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 892 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_444394830472_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3902.5896 0 -3902.5896 3822.635 36 0 -3933.7315 0 -3933.7315 -11285.662 Loop time of 2.40659 on 1 procs for 36 steps with 892 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 = -3902.58960984508 -3933.72856832144 -3933.731507774 Force two-norm initial, final = 52.436180 0.38548949 Force max component initial, final = 14.276371 0.076682447 Final line search alpha, max atom move = 1.0000000 0.076682447 Iterations, force evaluations = 36 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3918 | 2.3918 | 2.3918 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068148 | 0.0068148 | 0.0068148 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007988 | | | 0.33 Nlocal: 892.000 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3908.00 ave 3908 max 3908 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: 68308.0 ave 68308 max 68308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68308 Ave neighs/atom = 76.578475 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -3933.7315 0 -3933.7315 -11285.662 9944.9708 40 0 -3933.8699 0 -3933.8699 -3606.0849 9900.8598 Loop time of 0.229329 on 1 procs for 4 steps with 892 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3933.731507774 -3933.86904147439 -3933.86990813726 Force two-norm initial, final = 82.945446 0.48830991 Force max component initial, final = 68.663376 0.086133102 Final line search alpha, max atom move = 0.00022047147 1.8989891e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22642 | 0.22642 | 0.22642 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056861 | 0.00056861 | 0.00056861 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002339 | | | 1.02 Nlocal: 892.000 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3908.00 ave 3908 max 3908 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: 68616.0 ave 68616 max 68616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68616 Ave neighs/atom = 76.923767 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.714 | 4.714 | 4.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3933.8699 0 -3933.8699 -3606.0849 Loop time of 6.635e-06 on 1 procs for 0 steps with 892 atoms 195.9% 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 | | 6.635e-06 | | |100.00 Nlocal: 892.000 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3908.00 ave 3908 max 3908 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: 68636.0 ave 68636 max 68636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68636 Ave neighs/atom = 76.946188 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.714 | 4.714 | 4.714 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 -3933.8699 -3933.8699 21.630912 75.173671 6.0888086 -3606.0849 -3606.0849 4.3246342 -10816.773 -5.8059793 2.2729875 715.82973 Loop time of 6.996e-06 on 1 procs for 0 steps with 892 atoms 271.6% 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 | | 6.996e-06 | | |100.00 Nlocal: 892.000 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3908.00 ave 3908 max 3908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34318.0 ave 34318 max 34318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68636.0 ave 68636 max 68636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68636 Ave neighs/atom = 76.946188 Neighbor list builds = 0 Dangerous builds = 0 892 -3933.86990813726 eV 2.27298746858961 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03