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 -51.552989 0.0000000) to (36.453468 51.552989 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4408162 5.0014094 4.4535000 Created 536 atoms using lattice units in orthogonal box = (0.0000000 -51.552989 0.0000000) to (36.453468 51.552989 4.4535000) create_atoms CPU = 0.002 seconds 536 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4408162 5.0014094 4.4535000 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -51.552989 0.0000000) to (36.453468 51.552989 4.4535000) create_atoms CPU = 0.001 seconds 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 = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, 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 bin: standard Deleted 0 atoms, new total = 1074 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 = 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.310 | 7.310 | 7.310 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7283.7429 0 -7283.7429 9300.5649 24 0 -7357.2933 0 -7357.2933 14208.504 Loop time of 0.366344 on 1 procs for 24 steps with 1074 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 = -7283.74293685893 -7357.28725274937 -7357.29329971226 Force two-norm initial, final = 30.797326 1.2032535 Force max component initial, final = 5.0918474 0.21437913 Final line search alpha, max atom move = 0.036314600 0.0077850923 Iterations, force evaluations = 24 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36125 | 0.36125 | 0.36125 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002765 | 0.002765 | 0.002765 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002334 | | | 0.64 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7931.00 ave 7931 max 7931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89432.0 ave 89432 max 89432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89432 Ave neighs/atom = 83.270019 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.310 | 7.310 | 7.310 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -7357.2933 0 -7357.2933 14208.504 16738.794 31 0 -7358.0562 0 -7358.0562 194.81041 16811.863 Loop time of 0.0877566 on 1 procs for 7 steps with 1074 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 = -7357.29329971226 -7358.05593696983 -7358.05622286123 Force two-norm initial, final = 312.40997 4.5330988 Force max component initial, final = 292.72652 2.4318326 Final line search alpha, max atom move = 0.00028144718 0.00068443242 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084574 | 0.084574 | 0.084574 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057134 | 0.00057134 | 0.00057134 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002611 | | | 2.97 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7916.00 ave 7916 max 7916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86578.0 ave 86578 max 86578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86578 Ave neighs/atom = 80.612663 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 = 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 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) = 6.942 | 6.942 | 6.942 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7358.0562 0 -7358.0562 194.81041 Loop time of 1.736e-06 on 1 procs for 0 steps with 1074 atoms 115.2% 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 | | 1.736e-06 | | |100.00 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7901.00 ave 7901 max 7901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85832.0 ave 85832 max 85832 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 = 85832 Ave neighs/atom = 79.918063 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) = 6.942 | 6.942 | 6.942 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 -7358.0562 -7358.0562 36.419337 103.68901 4.4519579 194.81041 194.81041 168.95397 183.80298 231.67427 2.2803093 521.49321 Loop time of 2.379e-06 on 1 procs for 0 steps with 1074 atoms 210.2% 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 | | 2.379e-06 | | |100.00 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7901.00 ave 7901 max 7901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85832.0 ave 85832 max 85832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171664.0 ave 171664 max 171664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171664 Ave neighs/atom = 159.83613 Neighbor list builds = 0 Dangerous builds = 0 1074 -7358.05622286123 eV 2.28030928785519 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00