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 = 3.7004859 3.7004859 3.7004859 Created orthogonal box = (0.0000000 -38.811024 0.0000000) to (47.533603 38.811024 9.0643024) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0497312 5.6452399 6.0428682 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -38.811024 0.0000000) to (47.533603 38.811024 9.0643024) create_atoms CPU = 0.002 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0497312 5.6452399 6.0428682 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -38.811024 0.0000000) to (47.533603 38.811024 9.0643024) create_atoms CPU = 0.002 seconds 1323 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 18 29 4 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 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 2631 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_857282754307_003#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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 18 29 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 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) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2733.9097 0 -2733.9097 95479.4 222 0 -3917.1586 0 -3917.1586 -3658.3225 Loop time of 1.45831 on 1 procs for 222 steps with 2631 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 = -2733.90971153605 -3917.15484044015 -3917.15857267045 Force two-norm initial, final = 1687.4551 0.22243446 Force max component initial, final = 282.47778 0.052102254 Final line search alpha, max atom move = 1.0000000 0.052102254 Iterations, force evaluations = 222 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3565 | 1.3565 | 1.3565 | 0.0 | 93.02 Neigh | 0.039798 | 0.039798 | 0.039798 | 0.0 | 2.73 Comm | 0.020156 | 0.020156 | 0.020156 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04184 | | | 2.87 Nlocal: 2631.00 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 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: 141946.0 ave 141946 max 141946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141946 Ave neighs/atom = 53.951349 Neighbor list builds = 3 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 18 29 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.072 | 5.072 | 5.072 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222 0 -3917.1586 0 -3917.1586 -3658.3225 33444.154 228 0 -3917.5852 0 -3917.5852 4.0872754 33334.229 Loop time of 0.0321737 on 1 procs for 6 steps with 2631 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 = -3917.15857267046 -3917.58507417137 -3917.58519586019 Force two-norm initial, final = 186.14643 0.69129115 Force max component initial, final = 181.86223 0.40416324 Final line search alpha, max atom move = 0.00032989420 0.00013333111 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028699 | 0.028699 | 0.028699 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038751 | 0.00038751 | 0.00038751 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003088 | | | 9.60 Nlocal: 2631.00 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639.00 ave 5639 max 5639 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: 142248.0 ave 142248 max 142248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142248 Ave neighs/atom = 54.066135 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 18 29 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 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) = 5.210 | 5.210 | 5.210 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3917.5852 0 -3917.5852 4.0872754 Loop time of 1.976e-06 on 1 procs for 0 steps with 2631 atoms 202.4% 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 | | 1.976e-06 | | |100.00 Nlocal: 2631.00 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639.00 ave 5639 max 5639 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: 142350.0 ave 142350 max 142350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142350 Ave neighs/atom = 54.104903 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 18 29 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 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) = 5.210 | 5.210 | 5.210 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 -3917.5852 -3917.5852 47.590249 77.249216 9.0673077 4.0872754 4.0872754 -10.471914 3.3015964 19.432144 2.3220623 1257.4165 Loop time of 2.38e-06 on 1 procs for 0 steps with 2631 atoms 168.1% 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 | | 2.38e-06 | | |100.00 Nlocal: 2631.00 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639.00 ave 5639 max 5639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71175.0 ave 71175 max 71175 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142350.0 ave 142350 max 142350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142350 Ave neighs/atom = 54.104903 Neighbor list builds = 0 Dangerous builds = 0 2631 -3917.58519586019 eV 2.32206226202183 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01