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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -70.053269 0.0000000) to (28.599127 70.053269 9.9070283) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8637905 6.0712833 6.6046855 Created 1196 atoms using lattice units in orthogonal box = (0.0000000 -70.053269 0.0000000) to (28.599127 70.053269 9.9070283) create_atoms CPU = 0.002 seconds 1196 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8637905 6.0712833 6.6046855 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -70.053269 0.0000000) to (28.599127 70.053269 9.9070283) create_atoms CPU = 0.002 seconds 1204 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 29 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2400 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_722733117926_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.376 | 7.376 | 7.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7801.9845 0 -7801.9845 15799.156 51 0 -7933.5187 0 -7933.5187 4390.6809 Loop time of 2.97139 on 1 procs for 51 steps with 2400 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7801.98447354063 -7933.5113797207 -7933.51867152556 Force two-norm initial, final = 120.05001 0.20770787 Force max component initial, final = 12.650199 0.045319633 Final line search alpha, max atom move = 1.0000000 0.045319633 Iterations, force evaluations = 51 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8742 | 2.8742 | 2.8742 | 0.0 | 96.73 Neigh | 0.07191 | 0.07191 | 0.07191 | 0.0 | 2.42 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01347 | | | 0.45 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11586.0 ave 11586 max 11586 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: 591554.0 ave 591554 max 591554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591554 Ave neighs/atom = 246.48083 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.376 | 7.376 | 7.376 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -7933.5187 0 -7933.5187 4390.6809 39696.716 60 0 -7934.3068 0 -7934.3068 37.384487 39891.829 Loop time of 0.399633 on 1 procs for 9 steps with 2400 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 = -7933.51867152551 -7934.30672518774 -7934.3068406609 Force two-norm initial, final = 233.55808 1.8963375 Force max component initial, final = 221.39795 1.6899948 Final line search alpha, max atom move = 0.00050056709 0.00084595579 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35822 | 0.35822 | 0.35822 | 0.0 | 89.64 Neigh | 0.034886 | 0.034886 | 0.034886 | 0.0 | 8.73 Comm | 0.0012575 | 0.0012575 | 0.0012575 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005272 | | | 1.32 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11502.0 ave 11502 max 11502 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: 590640.0 ave 590640 max 590640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590640 Ave neighs/atom = 246.10000 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.514 | 7.514 | 7.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7934.3068 0 -7934.3068 37.384487 Loop time of 2.141e-06 on 1 procs for 0 steps with 2400 atoms 140.1% 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 | | 2.141e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11511.0 ave 11511 max 11511 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: 590658.0 ave 590658 max 590658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590658 Ave neighs/atom = 246.10750 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.514 | 7.514 | 7.514 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 -7934.3068 -7934.3068 28.563245 141.23206 9.8887893 37.384487 37.384487 28.253891 68.420565 15.479005 2.6700142 894.25613 Loop time of 2.31e-06 on 1 procs for 0 steps with 2400 atoms 303.0% 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 | | 2.31e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11511.0 ave 11511 max 11511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295329.0 ave 295329 max 295329 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590658.0 ave 590658 max 590658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590658 Ave neighs/atom = 246.10750 Neighbor list builds = 0 Dangerous builds = 0 2400 -7934.3068406609 eV 2.67001420301968 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05