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 -59.417101 0.0000000) to (29.708550 59.417101 3.1491000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3394512 4.3394512 3.1491000 Created 356 atoms using lattice units in orthogonal box = (0.0000000 -59.417101 0.0000000) to (29.708550 59.417101 3.1491000) create_atoms CPU = 0.001 seconds 356 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3394512 4.3394512 3.1491000 Created 357 atoms using lattice units in orthogonal box = (0.0000000 -59.417101 0.0000000) to (29.708550 59.417101 3.1491000) create_atoms CPU = 0.001 seconds 357 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 = 8 29 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 = 713 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 = 8 29 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) = 7.183 | 7.183 | 7.183 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4851.0173 0 -4851.0173 10810.523 25 0 -4883.0101 0 -4883.0101 15616.245 Loop time of 0.305528 on 1 procs for 25 steps with 713 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 = -4851.0172770862 -4883.00748700023 -4883.01010772285 Force two-norm initial, final = 30.970458 1.4543814 Force max component initial, final = 9.5841019 0.71187040 Final line search alpha, max atom move = 0.021986868 0.015651801 Iterations, force evaluations = 25 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30048 | 0.30048 | 0.30048 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030579 | 0.0030579 | 0.0030579 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001989 | | | 0.65 Nlocal: 713.000 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7470.00 ave 7470 max 7470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461.0 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 83.395512 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.183 | 7.183 | 7.183 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -4883.0101 0 -4883.0101 15616.245 11117.557 32 0 -4883.6613 0 -4883.6613 163.26735 11177.655 Loop time of 0.0680137 on 1 procs for 7 steps with 713 atoms 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4883.01010772286 -4883.65839087161 -4883.66129550204 Force two-norm initial, final = 226.25114 2.1778850 Force max component initial, final = 210.80027 1.4356131 Final line search alpha, max atom move = 0.00011350092 0.00016294340 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06487 | 0.06487 | 0.06487 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053027 | 0.00053027 | 0.00053027 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002613 | | | 3.84 Nlocal: 713.000 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7449.00 ave 7449 max 7449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58562.0 ave 58562 max 58562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58562 Ave neighs/atom = 82.134642 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 = 8 30 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) = 6.815 | 6.815 | 6.815 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4883.6613 0 -4883.6613 163.26735 Loop time of 2.11e-06 on 1 procs for 0 steps with 713 atoms 142.2% 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 | | 2.11e-06 | | |100.00 Nlocal: 713.000 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7437.00 ave 7437 max 7437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57784.0 ave 57784 max 57784 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 = 57784 Ave neighs/atom = 81.043478 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) = 6.815 | 6.815 | 6.815 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 -4883.6613 -4883.6613 29.7055 119.5927 3.1463654 163.26735 163.26735 99.835247 207.09056 182.87625 2.3054165 278.44149 Loop time of 2.292e-06 on 1 procs for 0 steps with 713 atoms 218.2% 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 | | 2.292e-06 | | |100.00 Nlocal: 713.000 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7437.00 ave 7437 max 7437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57784.0 ave 57784 max 57784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115568.0 ave 115568 max 115568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115568 Ave neighs/atom = 162.08696 Neighbor list builds = 0 Dangerous builds = 0 713 -4883.66129550204 eV 2.3054165005299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00