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 -33.623188 0.0000000) to (23.775184 33.623188 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4224104 5.3089243 4.4535000 Created 228 atoms using lattice units in orthogonal box = (0.0000000 -33.623188 0.0000000) to (23.775184 33.623188 4.4535000) create_atoms CPU = 0.001 seconds 228 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4224104 5.3089243 4.4535000 Created 230 atoms using lattice units in orthogonal box = (0.0000000 -33.623188 0.0000000) to (23.775184 33.623188 4.4535000) create_atoms CPU = 0.001 seconds 230 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 = 6 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 = 458 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 = 6 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) = 7.058 | 7.058 | 7.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3080.4371 0 -3080.4371 15101.044 20 0 -3127.8524 0 -3127.8524 28143.706 Loop time of 0.141172 on 1 procs for 20 steps with 458 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3080.4371477127 -3127.85181781142 -3127.85241178578 Force two-norm initial, final = 23.989548 2.7964557 Force max component initial, final = 4.5045472 1.3940341 Final line search alpha, max atom move = 0.0055311165 0.0077105648 Iterations, force evaluations = 20 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13903 | 0.13903 | 0.13903 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011676 | 0.0011676 | 0.0011676 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009715 | | | 0.69 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3876.00 ave 3876 max 3876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37994.0 ave 37994 max 37994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37994 Ave neighs/atom = 82.956332 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.058 | 7.058 | 7.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -3127.8524 0 -3127.8524 28143.706 7120.2332 28 0 -3128.6595 0 -3128.6595 390.4407 7189.7473 Loop time of 0.0382271 on 1 procs for 8 steps with 458 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 = -3127.85241178578 -3128.65655017612 -3128.65946763565 Force two-norm initial, final = 225.62402 4.0315314 Force max component initial, final = 175.55790 3.0972269 Final line search alpha, max atom move = 0.00016619246 0.00051473575 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036766 | 0.036766 | 0.036766 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027151 | 0.00027151 | 0.00027151 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001189 | | | 3.11 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3876.00 ave 3876 max 3876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36874.0 ave 36874 max 36874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36874 Ave neighs/atom = 80.510917 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 = 6 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) = 6.690 | 6.690 | 6.690 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3128.6595 0 -3128.6595 390.4407 Loop time of 1.758e-06 on 1 procs for 0 steps with 458 atoms 113.8% 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 | | 1.758e-06 | | |100.00 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3876.00 ave 3876 max 3876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36126.0 ave 36126 max 36126 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 = 36126 Ave neighs/atom = 78.877729 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) = 6.690 | 6.690 | 6.690 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 -3128.6595 -3128.6595 23.811013 67.747876 4.4569737 390.4407 390.4407 691.23184 531.92318 -51.832918 2.4029288 431.45258 Loop time of 1.885e-06 on 1 procs for 0 steps with 458 atoms 159.2% 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 | | 1.885e-06 | | |100.00 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3876.00 ave 3876 max 3876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36126.0 ave 36126 max 36126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72252.0 ave 72252 max 72252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72252 Ave neighs/atom = 157.75546 Neighbor list builds = 0 Dangerous builds = 0 458 -3128.65946763565 eV 2.40292883654468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00