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 -40.081500 0.0000000) to (28.341900 40.081500 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2485001 5.4431666 4.4535000 Created 324 atoms using lattice units in orthogonal box = (0.0000000 -40.081500 0.0000000) to (28.341900 40.081500 4.4535000) create_atoms CPU = 0.001 seconds 324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2485001 5.4431666 4.4535000 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -40.081500 0.0000000) to (28.341900 40.081500 4.4535000) create_atoms CPU = 0.001 seconds 326 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 = 7 20 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 = 648 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 = 7 20 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) = 7.143 | 7.143 | 7.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4379.51 0 -4379.51 9385.1131 58 0 -4430.1768 0 -4430.1768 21182.559 Loop time of 0.727001 on 1 procs for 58 steps with 648 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4379.50996863028 -4430.17520287036 -4430.1767702323 Force two-norm initial, final = 28.294311 0.95794988 Force max component initial, final = 7.2032060 0.25878990 Final line search alpha, max atom move = 0.0023527220 0.00060886068 Iterations, force evaluations = 58 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70923 | 0.70923 | 0.70923 | 0.0 | 97.56 Neigh | 0.0059507 | 0.0059507 | 0.0059507 | 0.0 | 0.82 Comm | 0.0069215 | 0.0069215 | 0.0069215 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004895 | | | 0.67 Nlocal: 648.000 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468.00 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52564.0 ave 52564 max 52564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52564 Ave neighs/atom = 81.117284 Neighbor list builds = 2 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.143 | 7.143 | 7.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -4430.1768 0 -4430.1768 21182.559 10118.226 65 0 -4430.7982 0 -4430.7982 36.251535 10192.501 Loop time of 0.0634145 on 1 procs for 7 steps with 648 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 = -4430.1767702323 -4430.7970693897 -4430.79824173941 Force two-norm initial, final = 242.73782 1.1993332 Force max component initial, final = 192.80907 0.52650550 Final line search alpha, max atom move = 9.0620637e-05 4.7712264e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060615 | 0.060615 | 0.060615 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046544 | 0.00046544 | 0.00046544 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002334 | | | 3.68 Nlocal: 648.000 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5487.00 ave 5487 max 5487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52562.0 ave 52562 max 52562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52562 Ave neighs/atom = 81.114198 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 = 7 20 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) = 6.775 | 6.775 | 6.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4430.7982 0 -4430.7982 36.251535 Loop time of 1.969e-06 on 1 procs for 0 steps with 648 atoms 152.4% 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 | | 1.969e-06 | | |100.00 Nlocal: 648.000 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5487.00 ave 5487 max 5487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51490.0 ave 51490 max 51490 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 = 51490 Ave neighs/atom = 79.459877 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) = 6.775 | 6.775 | 6.775 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 -4430.7982 -4430.7982 28.369118 80.612916 4.4568733 36.251535 36.251535 -32.0863 83.226797 57.614107 2.4144281 525.14238 Loop time of 2.41e-06 on 1 procs for 0 steps with 648 atoms 207.5% 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 | | 2.41e-06 | | |100.00 Nlocal: 648.000 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5487.00 ave 5487 max 5487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51490.0 ave 51490 max 51490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102980.0 ave 102980 max 102980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102980 Ave neighs/atom = 158.91975 Neighbor list builds = 0 Dangerous builds = 0 648 -4430.79824173941 eV 2.41442810723626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00