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 -38.050721 0.0000000) to (46.602425 38.050721 7.7136882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4687257 4.6911847 5.1424588 Created 873 atoms using lattice units in orthogonal box = (0.0000000 -38.050721 0.0000000) to (46.602425 38.050721 7.7136882) create_atoms CPU = 0.004 seconds 873 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4687257 4.6911847 5.1424588 Created 879 atoms using lattice units in orthogonal box = (0.0000000 -38.050721 0.0000000) to (46.602425 38.050721 7.7136882) create_atoms CPU = 0.004 seconds 879 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 = 12 19 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 0 atoms, new total = 1752 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 = 12 19 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) = 7.938 | 7.938 | 7.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11803.719 0 -11803.719 14178.865 70 0 -11968.192 0 -11968.192 17657.93 Loop time of 3.7765 on 1 procs for 70 steps with 1752 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 = -11803.7185752885 -11968.1815664297 -11968.1916594855 Force two-norm initial, final = 54.388118 3.7301668 Force max component initial, final = 6.2459967 1.3883739 Final line search alpha, max atom move = 0.17386380 0.24138796 Iterations, force evaluations = 70 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7159 | 3.7159 | 3.7159 | 0.0 | 98.39 Neigh | 0.01501 | 0.01501 | 0.01501 | 0.0 | 0.40 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02345 | | | 0.62 Nlocal: 1752.00 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7375.00 ave 7375 max 7375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142073.0 ave 142073 max 142073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142073 Ave neighs/atom = 81.091895 Neighbor list builds = 1 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.938 | 7.938 | 7.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -11968.192 0 -11968.192 17657.93 27356.685 78 0 -11970.227 0 -11970.227 132.67193 27510.419 Loop time of 0.315162 on 1 procs for 8 steps with 1752 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 = -11968.1916594855 -11970.2256144599 -11970.2271191525 Force two-norm initial, final = 642.87444 6.8651081 Force max component initial, final = 607.12099 5.0112550 Final line search alpha, max atom move = 8.7594612e-05 0.00043895893 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30698 | 0.30698 | 0.30698 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016211 | 0.0016211 | 0.0016211 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006564 | | | 2.08 Nlocal: 1752.00 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7372.00 ave 7372 max 7372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142155.0 ave 142155 max 142155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142155 Ave neighs/atom = 81.138699 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 = 12 19 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) = 7.569 | 7.569 | 7.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11970.227 0 -11970.227 132.67193 Loop time of 6.746e-06 on 1 procs for 0 steps with 1752 atoms 163.1% 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 | | 6.746e-06 | | |100.00 Nlocal: 1752.00 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7324.00 ave 7324 max 7324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140493.0 ave 140493 max 140493 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 = 140493 Ave neighs/atom = 80.190068 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) = 7.569 | 7.569 | 7.569 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 -11970.227 -11970.227 46.563578 76.636188 7.7093357 132.67193 132.67193 65.478883 293.90073 38.636186 2.3331278 1620.223 Loop time of 6.836e-06 on 1 procs for 0 steps with 1752 atoms 248.7% 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 | | 6.836e-06 | | |100.00 Nlocal: 1752.00 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7324.00 ave 7324 max 7324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140493.0 ave 140493 max 140493 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280986.0 ave 280986 max 280986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280986 Ave neighs/atom = 160.38014 Neighbor list builds = 0 Dangerous builds = 0 1752 -11970.2271191525 eV 2.33312782649257 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04