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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -48.992159 0.0000000) to (34.642688 48.992159 4.8509466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4341471 4.3228375 4.8509466 Created 815 atoms using lattice units in orthogonal box = (0.0000000 -48.992159 0.0000000) to (34.642688 48.992159 4.8509466) create_atoms CPU = 0.005 seconds 815 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4341471 4.3228375 4.8509466 Created 823 atoms using lattice units in orthogonal box = (0.0000000 -48.992159 0.0000000) to (34.642688 48.992159 4.8509466) create_atoms CPU = 0.004 seconds 823 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 25 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1623 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.953 | 5.953 | 5.953 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6305.8284 0 -6305.8284 46600.715 111 0 -6465.6644 0 -6465.6644 34237.118 Loop time of 8.14802 on 1 procs for 111 steps with 1623 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 = -6305.82835250838 -6465.65859488946 -6465.66443888145 Force two-norm initial, final = 290.90812 0.28434464 Force max component initial, final = 49.722086 0.089225954 Final line search alpha, max atom move = 1.0000000 0.089225954 Iterations, force evaluations = 111 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0119 | 8.0119 | 8.0119 | 0.0 | 98.33 Neigh | 0.04535 | 0.04535 | 0.04535 | 0.0 | 0.56 Comm | 0.050934 | 0.050934 | 0.050934 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03983 | | | 0.49 Nlocal: 1623.00 ave 1623 max 1623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10087.0 ave 10087 max 10087 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: 326176.0 ave 326176 max 326176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326176 Ave neighs/atom = 200.97104 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.953 | 5.953 | 5.953 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -6465.6644 0 -6465.6644 34237.118 16466.248 120 0 -6468.0112 0 -6468.0112 -351.30414 16604.927 Loop time of 0.42986 on 1 procs for 9 steps with 1623 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6465.66443888146 -6468.00611138227 -6468.01117897887 Force two-norm initial, final = 656.85842 6.4847739 Force max component initial, final = 551.25393 4.1476535 Final line search alpha, max atom move = 5.4767226e-05 0.00022715548 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41919 | 0.41919 | 0.41919 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023559 | 0.0023559 | 0.0023559 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008309 | | | 1.93 Nlocal: 1623.00 ave 1623 max 1623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10093.0 ave 10093 max 10093 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: 325596.0 ave 325596 max 325596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325596 Ave neighs/atom = 200.61368 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.091 | 6.091 | 6.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6468.0112 0 -6468.0112 -351.30414 Loop time of 6.525e-06 on 1 procs for 0 steps with 1623 atoms 183.9% 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 | | 6.525e-06 | | |100.00 Nlocal: 1623.00 ave 1623 max 1623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10093.0 ave 10093 max 10093 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: 323680.0 ave 323680 max 323680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323680 Ave neighs/atom = 199.43315 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.091 | 6.091 | 6.091 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 -6468.0112 -6468.0112 34.654437 98.812002 4.8491812 -351.30414 -351.30414 -400.3346 -271.19226 -382.38555 2.2755249 1075.7495 Loop time of 6.966e-06 on 1 procs for 0 steps with 1623 atoms 301.5% 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 | | 6.966e-06 | | |100.00 Nlocal: 1623.00 ave 1623 max 1623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10093.0 ave 10093 max 10093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161840.0 ave 161840 max 161840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323680.0 ave 323680 max 323680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323680 Ave neighs/atom = 199.43315 Neighbor list builds = 0 Dangerous builds = 0 1623 -6468.01117897887 eV 2.27552487702296 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09