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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1491000 3.1491000 3.1491000 Created orthogonal box = (0.0000000 -43.292968 0.0000000) to (11.782853 43.292968 7.7136882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0497943 4.8103298 5.1424588 Created 252 atoms using lattice units in orthogonal box = (0.0000000 -43.292968 0.0000000) to (11.782853 43.292968 7.7136882) create_atoms CPU = 0.002 seconds 252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0497943 4.8103298 5.1424588 Created 254 atoms using lattice units in orthogonal box = (0.0000000 -43.292968 0.0000000) to (11.782853 43.292968 7.7136882) create_atoms CPU = 0.002 seconds 254 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 = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 3 22 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 2 atoms, new total = 504 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/SM_682749584055_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 = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.166 | 7.166 | 7.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3396.3302 0 -3396.3302 3645.4742 48 0 -3446.5214 0 -3446.5214 15222.967 Loop time of 0.808434 on 1 procs for 48 steps with 504 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 = -3396.33022303321 -3446.51847069495 -3446.52138093848 Force two-norm initial, final = 23.415768 2.1704999 Force max component initial, final = 5.7261537 0.83225637 Final line search alpha, max atom move = 0.24789681 0.20631370 Iterations, force evaluations = 48 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77728 | 0.77728 | 0.77728 | 0.0 | 96.15 Neigh | 0.015013 | 0.015013 | 0.015013 | 0.0 | 1.86 Comm | 0.0088466 | 0.0088466 | 0.0088466 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007297 | | | 0.90 Nlocal: 504.000 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3865.00 ave 3865 max 3865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40536.0 ave 40536 max 40536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40536 Ave neighs/atom = 80.428571 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.166 | 7.166 | 7.166 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -3446.5214 0 -3446.5214 15222.967 7869.7314 55 0 -3446.9141 0 -3446.9141 -873.28 7908.4414 Loop time of 0.0965765 on 1 procs for 7 steps with 504 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 = -3446.52138093848 -3446.91340933711 -3446.91408246389 Force two-norm initial, final = 155.09354 9.9870337 Force max component initial, final = 143.66394 9.1293265 Final line search alpha, max atom move = 9.4810617e-05 0.00086555708 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092829 | 0.092829 | 0.092829 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086226 | 0.00086226 | 0.00086226 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002886 | | | 2.99 Nlocal: 504.000 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3889.00 ave 3889 max 3889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40986.0 ave 40986 max 40986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40986 Ave neighs/atom = 81.321429 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 = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.797 | 6.797 | 6.797 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3446.9141 0 -3446.9141 -873.28 Loop time of 6.756e-06 on 1 procs for 0 steps with 504 atoms 177.6% 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 | | 6.756e-06 | | |100.00 Nlocal: 504.000 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899.00 ave 3899 max 3899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40366.0 ave 40366 max 40366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40366 Ave neighs/atom = 80.091270 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.797 | 6.797 | 6.797 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 -3446.9141 -3446.9141 11.781164 87.067114 7.7098968 -873.28 -873.28 -344.18511 -1859.7946 -415.86028 2.3552802 393.87328 Loop time of 7.317e-06 on 1 procs for 0 steps with 504 atoms 205.0% 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 | | 7.317e-06 | | |100.00 Nlocal: 504.000 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899.00 ave 3899 max 3899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40366.0 ave 40366 max 40366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80732.0 ave 80732 max 80732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80732 Ave neighs/atom = 160.18254 Neighbor list builds = 0 Dangerous builds = 0 504 -3446.91408246389 eV 2.35528023643716 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01