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 -33.475393 0.0000000) to (33.475393 33.475393 3.1491000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4436362 4.4436362 3.1491000 Created 226 atoms using lattice units in orthogonal box = (0.0000000 -33.475393 0.0000000) to (33.475393 33.475393 3.1491000) create_atoms CPU = 0.001 seconds 226 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4436362 4.4436362 3.1491000 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -33.475393 0.0000000) to (33.475393 33.475393 3.1491000) create_atoms CPU = 0.000 seconds 227 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 17 1 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 = 453 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 17 1 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) = 7.050 | 7.050 | 7.050 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3054.8643 0 -3054.8643 10161.317 31 0 -3099.7648 0 -3099.7648 15928.207 Loop time of 0.2766 on 1 procs for 31 steps with 453 atoms 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3054.86434012139 -3099.76475499699 -3099.76477615058 Force two-norm initial, final = 24.713207 1.4964937 Force max component initial, final = 6.8435725 0.64472807 Final line search alpha, max atom move = 0.0010381804 0.00066934402 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27236 | 0.27236 | 0.27236 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023688 | 0.0023688 | 0.0023688 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001875 | | | 0.68 Nlocal: 453.000 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4611.00 ave 4611 max 4611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37578.0 ave 37578 max 37578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37578 Ave neighs/atom = 82.953642 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.050 | 7.050 | 7.050 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -3099.7648 0 -3099.7648 15928.207 7057.775 37 0 -3100.1 0 -3100.1 -136.78413 7096.2364 Loop time of 0.0336842 on 1 procs for 6 steps with 453 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 = -3099.76477615058 -3100.09729657476 -3100.09998276764 Force two-norm initial, final = 138.44336 5.0322679 Force max component initial, final = 122.70124 3.9166768 Final line search alpha, max atom move = 8.8042659e-05 0.00034483464 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032002 | 0.032002 | 0.032002 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029691 | 0.00029691 | 0.00029691 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001385 | | | 4.11 Nlocal: 453.000 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4681.00 ave 4681 max 4681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35762.0 ave 35762 max 35762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35762 Ave neighs/atom = 78.944812 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 17 1 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) = 6.682 | 6.682 | 6.682 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3100.1 0 -3100.1 -136.78413 Loop time of 1.97e-06 on 1 procs for 0 steps with 453 atoms 152.3% 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 | | 1.97e-06 | | |100.00 Nlocal: 453.000 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4677.00 ave 4677 max 4677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35287.0 ave 35287 max 35287 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 = 35287 Ave neighs/atom = 77.896247 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) = 6.682 | 6.682 | 6.682 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 -3100.1 -3100.1 33.498284 67.306474 3.1473763 -136.78413 -136.78413 -185.22123 658.68561 -883.81677 2.4352834 144.82331 Loop time of 2.125e-06 on 1 procs for 0 steps with 453 atoms 141.2% 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 | | 2.125e-06 | | |100.00 Nlocal: 453.000 ave 453 max 453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4677.00 ave 4677 max 4677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35287.0 ave 35287 max 35287 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70574.0 ave 70574 max 70574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70574 Ave neighs/atom = 155.79249 Neighbor list builds = 0 Dangerous builds = 0 453 -3100.09998276764 eV 2.43528339768145 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00