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 = 3.5192945 3.5192945 3.5192945 Created orthogonal box = (0.0000000 -56.750437 0.0000000) to (28.373459 56.750437 3.5192945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8016623 4.8016623 3.5192945 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -56.750437 0.0000000) to (28.373459 56.750437 3.5192945) create_atoms CPU = 0.001 seconds 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8016623 4.8016623 3.5192945 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -56.750437 0.0000000) to (28.373459 56.750437 3.5192945) create_atoms CPU = 0.001 seconds 521 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1030 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4541.5038 0 -4541.5038 9706.1547 88 0 -4566.6552 0 -4566.6552 -10178.24 Loop time of 1.63894 on 1 procs for 88 steps with 1030 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 = -4541.5037813441 -4566.65084232525 -4566.65523194249 Force two-norm initial, final = 67.899001 0.24376304 Force max component initial, final = 12.645921 0.018098599 Final line search alpha, max atom move = 1.0000000 0.018098599 Iterations, force evaluations = 88 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5985 | 1.5985 | 1.5985 | 0.0 | 97.53 Neigh | 0.018971 | 0.018971 | 0.018971 | 0.0 | 1.16 Comm | 0.012603 | 0.012603 | 0.012603 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008853 | | | 0.54 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8858.00 ave 8858 max 8858 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: 179244.0 ave 179244 max 179244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179244 Ave neighs/atom = 174.02330 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -4566.6552 0 -4566.6552 -10178.24 11333.58 93 0 -4566.8061 0 -4566.8061 -2356.8303 11283.446 Loop time of 0.0754539 on 1 procs for 5 steps with 1030 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 = -4566.65523194249 -4566.80589613303 -4566.80609647765 Force two-norm initial, final = 88.240125 0.28494283 Force max component initial, final = 70.951387 0.030188907 Final line search alpha, max atom move = 0.00028105516 8.4847480e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072864 | 0.072864 | 0.072864 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051818 | 0.00051818 | 0.00051818 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002072 | | | 2.75 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831.00 ave 8831 max 8831 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: 179388.0 ave 179388 max 179388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179388 Ave neighs/atom = 174.16311 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.187 | 5.187 | 5.187 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4566.8061 0 -4566.8061 -2356.8303 Loop time of 1.658e-06 on 1 procs for 0 steps with 1030 atoms 120.6% 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 | | 1.658e-06 | | |100.00 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 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: 179438.0 ave 179438 max 179438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179438 Ave neighs/atom = 174.21165 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.187 | 5.187 | 5.187 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 -4566.8061 -4566.8061 28.35412 113.50087 3.5061167 -2356.8303 -2356.8303 -4.0720287 -7070.5704 4.1515992 2.2093836 406.86758 Loop time of 1.768e-06 on 1 procs for 0 steps with 1030 atoms 169.7% 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 | | 1.768e-06 | | |100.00 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89719.0 ave 89719 max 89719 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179438.0 ave 179438 max 179438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179438 Ave neighs/atom = 174.21165 Neighbor list builds = 0 Dangerous builds = 0 1030 -4566.80609647765 eV 2.20938358514045 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02