LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 7 Aug 2019 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 -51.5561 0) to (36.4535 51.5561 4.4535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44082 5.00141 4.4535 Created 538 atoms create_atoms CPU = 0.000537872 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44082 5.00141 4.4535 Created 538 atoms create_atoms CPU = 0.000397921 secs 538 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 9 26 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/newton bin: standard Deleted 8 atoms, new total = 1068 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 9 26 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.314 | 7.314 | 7.314 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7270.7195 0 -7270.7195 1150.2723 21 0 -7317.1625 0 -7317.1625 -1122.1693 Loop time of 0.206881 on 1 procs for 21 steps with 1068 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7270.71954994 -7317.16041824 -7317.16253948 Force two-norm initial, final = 29.482 1.56413 Force max component initial, final = 5.50429 0.646474 Final line search alpha, max atom move = 0.497305 0.321495 Iterations, force evaluations = 21 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20351 | 0.20351 | 0.20351 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021646 | 0.0021646 | 0.0021646 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001208 | | | 0.58 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7927 ave 7927 max 7927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88578 ave 88578 max 88578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88578 Ave neighs/atom = 82.9382 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.314 | 7.314 | 7.314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -7317.1625 0 -7317.1625 -1122.1693 16739.816 23 0 -7317.1708 0 -7317.1708 482.96203 16729.002 Loop time of 0.024148 on 1 procs for 2 steps with 1068 atoms 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7317.16253948 -7317.17024051 -7317.1707878 Force two-norm initial, final = 31.5748 2.19925 Force max component initial, final = 25.9882 0.663339 Final line search alpha, max atom move = 0.000268889 0.000178364 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023284 | 0.023284 | 0.023284 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000627 | | | 2.60 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7907 ave 7907 max 7907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85372 ave 85372 max 85372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85372 Ave neighs/atom = 79.9363 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 9 26 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/newton 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) = 6.945 | 6.945 | 6.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7317.1708 0 -7317.1708 482.96203 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1068 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7912 ave 7912 max 7912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85556 ave 85556 max 85556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85556 Ave neighs/atom = 80.1086 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) = 6.945 | 6.945 | 6.945 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 -7317.1708 -7317.1708 36.435238 103.11228 4.4528498 482.96203 482.96203 49.268219 1380.402 19.215806 2.3235766 600.51611 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1068 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7912 ave 7912 max 7912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85556 ave 85556 max 85556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171112 ave 171112 max 171112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171112 Ave neighs/atom = 160.217 Neighbor list builds = 0 Dangerous builds = 0 1068 -7317.17078779847 eV 2.32357664027428 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00