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 -47.550368 0.0000000) to (33.623188 47.550368 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3089243 4.5881934 4.4535000 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -47.550368 0.0000000) to (33.623188 47.550368 4.4535000) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3089243 4.5881934 4.4535000 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -47.550368 0.0000000) to (33.623188 47.550368 4.4535000) create_atoms CPU = 0.001 seconds 458 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 24 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 = 914 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 24 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) = 7.253 | 7.253 | 7.253 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6197.6373 0 -6197.6373 10498.388 21 0 -6252.2849 0 -6252.2849 20182.808 Loop time of 0.339421 on 1 procs for 21 steps with 914 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6197.6372976416 -6252.280125672 -6252.28489517213 Force two-norm initial, final = 27.731095 1.4441604 Force max component initial, final = 5.4163502 0.30395260 Final line search alpha, max atom move = 0.0054780780 0.0016650761 Iterations, force evaluations = 21 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33482 | 0.33482 | 0.33482 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002627 | 0.002627 | 0.002627 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00197 | | | 0.58 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036.00 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76108.0 ave 76108 max 76108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76108 Ave neighs/atom = 83.269147 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.253 | 7.253 | 7.253 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -6252.2849 0 -6252.2849 20182.808 14240.466 30 0 -6253.5951 0 -6253.5951 384.42997 14333.433 Loop time of 0.0912524 on 1 procs for 9 steps with 914 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 = -6252.28489517213 -6253.59503354937 -6253.59514102648 Force two-norm initial, final = 376.48974 6.8336443 Force max component initial, final = 352.98101 4.3829506 Final line search alpha, max atom move = 0.00025367073 0.0011118263 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087888 | 0.087888 | 0.087888 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059012 | 0.00059012 | 0.00059012 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002774 | | | 3.04 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006.00 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74726.0 ave 74726 max 74726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74726 Ave neighs/atom = 81.757112 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 24 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) = 6.885 | 6.885 | 6.885 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6253.5951 0 -6253.5951 384.42997 Loop time of 1.708e-06 on 1 procs for 0 steps with 914 atoms 175.6% 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 | | 1.708e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006.00 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73958.0 ave 73958 max 73958 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 = 73958 Ave neighs/atom = 80.916849 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) = 6.885 | 6.885 | 6.885 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 -6253.5951 -6253.5951 33.600595 95.835464 4.4511989 384.42997 384.42997 452.94361 210.6777 489.6686 2.2408151 665.74544 Loop time of 1.841e-06 on 1 procs for 0 steps with 914 atoms 217.3% 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 | | 1.841e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006.00 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73958.0 ave 73958 max 73958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147916.0 ave 147916 max 147916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147916 Ave neighs/atom = 161.83370 Neighbor list builds = 0 Dangerous builds = 0 914 -6253.59514102648 eV 2.24081514458517 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00