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 -32.726408 0.0000000) to (7.7136882 32.726408 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1424588 5.4544013 4.4535000 Created 72 atoms using lattice units in orthogonal box = (0.0000000 -32.726408 0.0000000) to (7.7136882 32.726408 4.4535000) create_atoms CPU = 0.001 seconds 72 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1424588 5.4544013 4.4535000 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -32.726408 0.0000000) to (7.7136882 32.726408 4.4535000) create_atoms CPU = 0.000 seconds 74 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 = 2 16 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 = 144 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 = 2 16 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) = 6.963 | 6.963 | 6.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -975.45989 0 -975.45989 20416.714 9 0 -983.66438 0 -983.66438 28807.265 Loop time of 0.0225723 on 1 procs for 9 steps with 144 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 = -975.459888308054 -983.663722176995 -983.664375203165 Force two-norm initial, final = 20.030807 0.055228239 Force max component initial, final = 7.0384799 0.010010174 Final line search alpha, max atom move = 1.0000000 0.010010174 Iterations, force evaluations = 9 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022017 | 0.022017 | 0.022017 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032088 | 0.00032088 | 0.00032088 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002346 | | | 1.04 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2437.00 ave 2437 max 2437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11976.0 ave 11976 max 11976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11976 Ave neighs/atom = 83.166667 Neighbor list builds = 0 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.963 | 6.963 | 6.963 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9 0 -983.66438 0 -983.66438 28807.265 2248.4947 17 0 -983.90865 0 -983.90865 -42.344401 2270.4135 Loop time of 0.0150521 on 1 procs for 8 steps with 144 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 = -983.664375203165 -983.908594286824 -983.908647986362 Force two-norm initial, final = 73.120118 0.31070503 Force max component initial, final = 57.618233 0.099836226 Final line search alpha, max atom move = 0.0012135189 0.00012115315 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01402 | 0.01402 | 0.01402 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019352 | 0.00019352 | 0.00019352 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008382 | | | 5.57 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375.00 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11664.0 ave 11664 max 11664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11664 Ave neighs/atom = 81.000000 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 = 2 17 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) = 6.595 | 6.595 | 6.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -983.90865 0 -983.90865 -42.344401 Loop time of 1.912e-06 on 1 procs for 0 steps with 144 atoms 156.9% 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 | | 1.912e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375.00 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11488.0 ave 11488 max 11488 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 = 11488 Ave neighs/atom = 79.777778 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) = 6.595 | 6.595 | 6.595 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 -983.90865 -983.90865 7.723923 65.915829 4.459409 -42.344401 -42.344401 -70.545514 14.057823 -70.545514 2.526055 146.52372 Loop time of 2.004e-06 on 1 procs for 0 steps with 144 atoms 199.6% 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 | | 2.004e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375.00 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11488.0 ave 11488 max 11488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22976.0 ave 22976 max 22976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22976 Ave neighs/atom = 159.55556 Neighbor list builds = 0 Dangerous builds = 0 144 -983.908647986362 eV 2.52605495838523 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00