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 -35.628000 0.0000000) to (15.427376 35.628000 5.4544013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1424588 4.4535000 5.4544013 Created 192 atoms using lattice units in orthogonal box = (0.0000000 -35.628000 0.0000000) to (15.427376 35.628000 5.4544013) create_atoms CPU = 0.001 seconds 192 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1424588 4.4535000 5.4544013 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -35.628000 0.0000000) to (15.427376 35.628000 5.4544013) create_atoms CPU = 0.000 seconds 204 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 = 4 18 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 = 396 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 = 4 18 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) = 7.063 | 7.063 | 7.063 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2604.4698 0 -2604.4698 39654.121 46 0 -2706.2061 0 -2706.2061 105431.77 Loop time of 0.277731 on 1 procs for 46 steps with 396 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 = -2604.46977647645 -2706.20349877125 -2706.20608835207 Force two-norm initial, final = 26.829713 0.18850570 Force max component initial, final = 6.3432076 0.020194106 Final line search alpha, max atom move = 1.0000000 0.020194106 Iterations, force evaluations = 46 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2714 | 0.2714 | 0.2714 | 0.0 | 97.72 Neigh | 0.001612 | 0.001612 | 0.001612 | 0.0 | 0.58 Comm | 0.0027595 | 0.0027595 | 0.0027595 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001959 | | | 0.71 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588.00 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32840.0 ave 32840 max 32840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32840 Ave neighs/atom = 82.929293 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.063 | 7.063 | 7.063 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -2706.2061 0 -2706.2061 105431.77 5995.9858 80 0 -2716.443 0 -2716.443 131.7135 6190.2782 Loop time of 0.149826 on 1 procs for 34 steps with 396 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 = -2706.20608835207 -2716.44287530655 -2716.44296151689 Force two-norm initial, final = 762.22756 1.3748157 Force max component initial, final = 669.58536 0.54162585 Final line search alpha, max atom move = 0.00083666377 0.00045315872 Iterations, force evaluations = 34 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.139 | 0.139 | 0.139 | 0.0 | 92.78 Neigh | 0.003501 | 0.003501 | 0.003501 | 0.0 | 2.34 Comm | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005944 | | | 3.97 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3556.00 ave 3556 max 3556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30960.0 ave 30960 max 30960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30960 Ave neighs/atom = 78.181818 Neighbor list builds = 2 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 = 4 18 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) = 6.694 | 6.694 | 6.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2716.443 0 -2716.443 131.7135 Loop time of 1.819e-06 on 1 procs for 0 steps with 396 atoms 164.9% 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 | | 1.819e-06 | | |100.00 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3556.00 ave 3556 max 3556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30932.0 ave 30932 max 30932 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 = 30932 Ave neighs/atom = 78.111111 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) = 6.694 | 6.694 | 6.694 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 -2716.443 -2716.443 15.437662 73.589592 5.4489427 131.7135 131.7135 120.73209 144.77532 129.63311 2.6321321 171.66916 Loop time of 1.899e-06 on 1 procs for 0 steps with 396 atoms 210.6% 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 | | 1.899e-06 | | |100.00 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3556.00 ave 3556 max 3556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30932.0 ave 30932 max 30932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61864.0 ave 61864 max 61864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61864 Ave neighs/atom = 156.22222 Neighbor list builds = 0 Dangerous builds = 0 396 -2716.44296151689 eV 2.63213213179862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00