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 -33.028040 0.0000000) to (40.450922 33.028040 7.7136882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1482992 4.8040785 5.1424588 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -33.028040 0.0000000) to (40.450922 33.028040 7.7136882) create_atoms CPU = 0.004 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1482992 4.8040785 5.1424588 Created 662 atoms using lattice units in orthogonal box = (0.0000000 -33.028040 0.0000000) to (40.450922 33.028040 7.7136882) create_atoms CPU = 0.003 seconds 662 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 17 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 = 1318 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 17 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) = 7.791 | 7.791 | 7.791 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8834.9202 0 -8834.9202 7521.4047 46 0 -8992.9547 0 -8992.9547 17138.229 Loop time of 1.90089 on 1 procs for 46 steps with 1318 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 = -8834.92023426413 -8992.95039266891 -8992.95474612109 Force two-norm initial, final = 41.524096 2.4140965 Force max component initial, final = 5.4081107 0.54706754 Final line search alpha, max atom move = 0.053150472 0.029076898 Iterations, force evaluations = 46 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.843 | 1.843 | 1.843 | 0.0 | 96.95 Neigh | 0.033809 | 0.033809 | 0.033809 | 0.0 | 1.78 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01292 | | | 0.68 Nlocal: 1318.00 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5631.00 ave 5631 max 5631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106566.0 ave 106566 max 106566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106566 Ave neighs/atom = 80.854325 Neighbor list builds = 3 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) = 7.791 | 7.791 | 7.791 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -8992.9547 0 -8992.9547 17138.229 20611.201 53 0 -8994.0511 0 -8994.0511 435.99691 20728.601 Loop time of 0.237846 on 1 procs for 7 steps with 1318 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 = -8992.95474612109 -8994.04951462333 -8994.05113457947 Force two-norm initial, final = 427.07711 11.201461 Force max component initial, final = 376.40504 7.8468607 Final line search alpha, max atom move = 4.7343892e-05 0.00037150093 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23173 | 0.23173 | 0.23173 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004979 | | | 2.09 Nlocal: 1318.00 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628.00 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106490.0 ave 106490 max 106490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106490 Ave neighs/atom = 80.796662 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 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) = 7.422 | 7.422 | 7.422 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8994.0511 0 -8994.0511 435.99691 Loop time of 6.205e-06 on 1 procs for 0 steps with 1318 atoms 193.4% 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 | | 6.205e-06 | | |100.00 Nlocal: 1318.00 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5580.00 ave 5580 max 5580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105244.0 ave 105244 max 105244 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 = 105244 Ave neighs/atom = 79.851290 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) = 7.422 | 7.422 | 7.422 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 -8994.0511 -8994.0511 40.45556 66.436704 7.7122964 435.99691 435.99691 551.93836 149.65414 606.39824 2.2928972 1267.2261 Loop time of 7.578e-06 on 1 procs for 0 steps with 1318 atoms 277.1% 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 | | 7.578e-06 | | |100.00 Nlocal: 1318.00 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5580.00 ave 5580 max 5580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105244.0 ave 105244 max 105244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210488.0 ave 210488 max 210488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210488 Ave neighs/atom = 159.70258 Neighbor list builds = 0 Dangerous builds = 0 1318 -8994.05113457947 eV 2.29289715926555 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02