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 = 2.8700001 2.8700001 2.8700001 Created orthogonal box = (0.0000000 -56.825973 0.0000000) to (34.796902 56.825973 7.0300358) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0241315 4.0587930 4.6866905 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -56.825973 0.0000000) to (34.796902 56.825973 7.0300358) create_atoms CPU = 0.003 seconds 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0241315 4.0587930 4.6866905 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -56.825973 0.0000000) to (34.796902 56.825973 7.0300358) create_atoms CPU = 0.003 seconds 1182 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 37 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2328 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.272 | 5.272 | 5.272 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9871.4318 0 -9871.4318 1215.719 97 0 -9921.3894 0 -9921.3894 -6683.026 Loop time of 2.8516 on 1 procs for 97 steps with 2328 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 = -9871.43177708645 -9921.38165963469 -9921.38939330205 Force two-norm initial, final = 56.531427 0.31095733 Force max component initial, final = 11.343524 0.049094675 Final line search alpha, max atom move = 1.0000000 0.049094675 Iterations, force evaluations = 97 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7696 | 2.7696 | 2.7696 | 0.0 | 97.12 Neigh | 0.029003 | 0.029003 | 0.029003 | 0.0 | 1.02 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03106 | | | 1.09 Nlocal: 2328.00 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7539.00 ave 7539 max 7539 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: 150840.0 ave 150840 max 150840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150840 Ave neighs/atom = 64.793814 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.268 | 5.268 | 5.268 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -9921.3894 0 -9921.3894 -6683.026 27801.932 100 0 -9921.6286 0 -9921.6286 -325.18117 27695.372 Loop time of 0.0739939 on 1 procs for 3 steps with 2328 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 = -9921.38939330213 -9921.62636823947 -9921.62857470113 Force two-norm initial, final = 176.69292 5.1315271 Force max component initial, final = 135.08408 5.0746277 Final line search alpha, max atom move = 7.3245393e-05 0.00037169310 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070535 | 0.070535 | 0.070535 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054214 | 0.00054214 | 0.00054214 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002917 | | | 3.94 Nlocal: 2328.00 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963.00 ave 6963 max 6963 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: 150528.0 ave 150528 max 150528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150528 Ave neighs/atom = 64.659794 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.406 | 5.406 | 5.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9921.6286 0 -9921.6286 -325.18117 Loop time of 3.423e-06 on 1 procs for 0 steps with 2328 atoms 146.1% 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 | | 3.423e-06 | | |100.00 Nlocal: 2328.00 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978.00 ave 6978 max 6978 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: 150660.0 ave 150660 max 150660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150660 Ave neighs/atom = 64.716495 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.406 | 5.406 | 5.406 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 -9921.6286 -9921.6286 34.716311 113.65195 7.0193478 -325.18117 -325.18117 39.302473 -1307.9667 293.12076 2.27753 1129.7922 Loop time of 3.44e-06 on 1 procs for 0 steps with 2328 atoms 145.3% 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 | | 3.44e-06 | | |100.00 Nlocal: 2328.00 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978.00 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75330.0 ave 75330 max 75330 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150660.0 ave 150660 max 150660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150660 Ave neighs/atom = 64.716495 Neighbor list builds = 0 Dangerous builds = 0 2328 -9921.62834190113 eV 2.2775299626494 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03