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 -46.282129 0.0000000) to (16.363204 46.282129 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2423121 5.1424588 4.4535000 Created 215 atoms using lattice units in orthogonal box = (0.0000000 -46.282129 0.0000000) to (16.363204 46.282129 4.4535000) create_atoms CPU = 0.001 seconds 215 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2423121 5.1424588 4.4535000 Created 217 atoms using lattice units in orthogonal box = (0.0000000 -46.282129 0.0000000) to (16.363204 46.282129 4.4535000) create_atoms CPU = 0.001 seconds 217 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 = 4 23 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 = 432 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 = 4 23 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) = 7.074 | 7.074 | 7.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2925.3983 0 -2925.3983 7571.3248 24 0 -2954.389 0 -2954.389 14505.361 Loop time of 0.15266 on 1 procs for 24 steps with 432 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2925.39830954952 -2954.38855058295 -2954.38899318266 Force two-norm initial, final = 20.370071 1.3536208 Force max component initial, final = 7.2160214 0.68666508 Final line search alpha, max atom move = 0.011447211 0.0078604003 Iterations, force evaluations = 24 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14819 | 0.14819 | 0.14819 | 0.0 | 97.07 Neigh | 0.0016085 | 0.0016085 | 0.0016085 | 0.0 | 1.05 Comm | 0.0016405 | 0.0016405 | 0.0016405 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001222 | | | 0.80 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35194.0 ave 35194 max 35194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35194 Ave neighs/atom = 81.467593 Neighbor list builds = 1 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) = 7.074 | 7.074 | 7.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -2954.389 0 -2954.389 14505.361 6745.4841 29 0 -2954.5851 0 -2954.5851 -231.52288 6779.2288 Loop time of 0.0290871 on 1 procs for 5 steps with 432 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2954.38899318266 -2954.5845977268 -2954.5851305612 Force two-norm initial, final = 111.34826 2.0012620 Force max component initial, final = 88.980603 1.4568427 Final line search alpha, max atom move = 0.00016252048 0.00023676678 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027763 | 0.027763 | 0.027763 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025784 | 0.00025784 | 0.00025784 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001067 | | | 3.67 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35264.0 ave 35264 max 35264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35264 Ave neighs/atom = 81.629630 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 = 4 23 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) = 6.705 | 6.705 | 6.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2954.5851 0 -2954.5851 -231.52288 Loop time of 1.813e-06 on 1 procs for 0 steps with 432 atoms 110.3% 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 | | 1.813e-06 | | |100.00 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34971.0 ave 34971 max 34971 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 = 34971 Ave neighs/atom = 80.951389 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) = 6.705 | 6.705 | 6.705 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 -2954.5851 -2954.5851 16.365152 92.917455 4.4582348 -231.52288 -231.52288 -344.34553 -100.229 -249.99411 2.3401478 309.70556 Loop time of 2.099e-06 on 1 procs for 0 steps with 432 atoms 142.9% 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 | | 2.099e-06 | | |100.00 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34971.0 ave 34971 max 34971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69942.0 ave 69942 max 69942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69942 Ave neighs/atom = 161.90278 Neighbor list builds = 0 Dangerous builds = 0 432 -2954.5851305612 eV 2.34014780341754 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00