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 -56.683801 0.0000000) to (40.081500 56.683801 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4431666 5.2485001 4.4535000 Created 647 atoms using lattice units in orthogonal box = (0.0000000 -56.683801 0.0000000) to (40.081500 56.683801 4.4535000) create_atoms CPU = 0.002 seconds 647 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4431666 5.2485001 4.4535000 Created 649 atoms using lattice units in orthogonal box = (0.0000000 -56.683801 0.0000000) to (40.081500 56.683801 4.4535000) create_atoms CPU = 0.002 seconds 649 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 = 10 28 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 = 1296 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 = 10 28 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) = 7.770 | 7.770 | 7.770 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8809.7619 0 -8809.7619 6864.519 25 0 -8882.4848 0 -8882.4848 8464.1784 Loop time of 0.498342 on 1 procs for 25 steps with 1296 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 = -8809.76193292133 -8882.47993825418 -8882.48481042996 Force two-norm initial, final = 36.056496 3.5621207 Force max component initial, final = 8.2104632 1.7395423 Final line search alpha, max atom move = 0.0011834461 0.0020586545 Iterations, force evaluations = 25 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49142 | 0.49142 | 0.49142 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003896 | 0.003896 | 0.003896 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003026 | | | 0.61 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9144.00 ave 9144 max 9144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107795.0 ave 107795 max 107795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107795 Ave neighs/atom = 83.175154 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.770 | 7.770 | 7.770 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -8882.4848 0 -8882.4848 8464.1784 20236.452 27 0 -8882.6338 0 -8882.6338 -651.77186 20292.267 Loop time of 0.0429534 on 1 procs for 2 steps with 1296 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 = -8882.48481042996 -8882.62569136648 -8882.6338295785 Force two-norm initial, final = 193.10664 18.237982 Force max component initial, final = 151.11597 13.898323 Final line search alpha, max atom move = 2.5579706e-05 0.00035551502 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041546 | 0.041546 | 0.041546 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026514 | 0.00026514 | 0.00026514 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001142 | | | 2.66 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9129.00 ave 9129 max 9129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104578.0 ave 104578 max 104578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104578 Ave neighs/atom = 80.692901 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 = 10 28 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) = 7.402 | 7.402 | 7.402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8882.6338 0 -8882.6338 -651.77186 Loop time of 1.8e-06 on 1 procs for 0 steps with 1296 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9129.00 ave 9129 max 9129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103772.0 ave 103772 max 103772 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 = 103772 Ave neighs/atom = 80.070988 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) = 7.402 | 7.402 | 7.402 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 -8882.6338 -8882.6338 40.110561 113.52929 4.4561924 -651.77186 -651.77186 -1098.1381 61.727952 -918.90542 2.4118531 610.93399 Loop time of 1.785e-06 on 1 procs for 0 steps with 1296 atoms 168.1% 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 | | 1.785e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9129.00 ave 9129 max 9129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103772.0 ave 103772 max 103772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207544.0 ave 207544 max 207544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207544 Ave neighs/atom = 160.14198 Neighbor list builds = 0 Dangerous builds = 0 1296 -8882.6338295785 eV 2.41185308406975 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00