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 = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0.0000000 -54.108073 0.0000000) to (27.052603 54.108073 2.8675702) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9515038 3.9515038 2.8675702 Created 357 atoms using lattice units in orthogonal box = (0.0000000 -54.108073 0.0000000) to (27.052603 54.108073 2.8675702) create_atoms CPU = 0.001 seconds 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9515038 3.9515038 2.8675702 Created 357 atoms using lattice units in orthogonal box = (0.0000000 -54.108073 0.0000000) to (27.052603 54.108073 2.8675702) create_atoms CPU = 0.000 seconds 357 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 31 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 708 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_427873955970_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2978.3703 0 -2978.3703 17325.867 57 0 -3019.799 0 -3019.799 -4370.4441 Loop time of 8.21553 on 1 procs for 57 steps with 708 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 = -2978.37031594947 -3019.79652332732 -3019.79895907635 Force two-norm initial, final = 107.24850 0.15228567 Force max component initial, final = 47.068460 0.036613932 Final line search alpha, max atom move = 1.0000000 0.036613932 Iterations, force evaluations = 57 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1933 | 8.1933 | 8.1933 | 0.0 | 99.73 Neigh | 0.010896 | 0.010896 | 0.010896 | 0.0 | 0.13 Comm | 0.0070958 | 0.0070958 | 0.0070958 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004261 | | | 0.05 Nlocal: 708.000 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6320.00 ave 6320 max 6320 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: 82004.0 ave 82004 max 82004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82004 Ave neighs/atom = 115.82486 Neighbor list builds = 2 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.550 | 4.550 | 4.550 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -3019.799 0 -3019.799 -4370.4441 8394.8932 60 0 -3019.8368 0 -3019.8368 169.5182 8371.9374 Loop time of 0.459678 on 1 procs for 3 steps with 708 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 = -3019.79895907636 -3019.83664611788 -3019.83682486929 Force two-norm initial, final = 39.238809 0.16003244 Force max component initial, final = 28.744157 0.036524477 Final line search alpha, max atom move = 0.00089837672 3.2812740e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45837 | 0.45837 | 0.45837 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026165 | 0.00026165 | 0.00026165 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001048 | | | 0.23 Nlocal: 708.000 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945.00 ave 5945 max 5945 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: 80964.0 ave 80964 max 80964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80964 Ave neighs/atom = 114.35593 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.688 | 4.688 | 4.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3019.8368 0 -3019.8368 169.5182 Loop time of 1.879e-06 on 1 procs for 0 steps with 708 atoms 159.7% 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 | | 1.879e-06 | | |100.00 Nlocal: 708.000 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945.00 ave 5945 max 5945 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: 81466.0 ave 81466 max 81466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81466 Ave neighs/atom = 115.06497 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.688 | 4.688 | 4.688 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 -3019.8368 -3019.8368 27.020086 108.21615 2.8631703 169.5182 169.5182 -6.2058027 515.42102 -0.66061738 2.2730849 247.2037 Loop time of 1.658e-06 on 1 procs for 0 steps with 708 atoms 180.9% 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 | | 1.658e-06 | | |100.00 Nlocal: 708.000 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945.00 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40733.0 ave 40733 max 40733 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81466.0 ave 81466 max 81466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81466 Ave neighs/atom = 115.06497 Neighbor list builds = 0 Dangerous builds = 0 708 -3019.83682486929 eV 2.27308489542708 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09