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_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0.0000000 -66.657309 0.0000000) to (33.328654 66.657309 3.6150001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0973236 5.0973236 3.6150001 Created 680 atoms using lattice units in orthogonal box = (0.0000000 -66.657309 0.0000000) to (33.328654 66.657309 3.6150001) create_atoms CPU = 0.001 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0973236 5.0973236 3.6150001 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -66.657309 0.0000000) to (33.328654 66.657309 3.6150001) create_atoms CPU = 0.001 seconds 682 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 33 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 = 1362 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_399364650444_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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 33 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) = 7.843 | 7.843 | 7.843 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4587.3172 0 -4587.3172 50560.961 105 0 -4814.0695 0 -4814.0695 4108.2748 Loop time of 3.29574 on 1 procs for 105 steps with 1362 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 = -4587.31716693292 -4814.06519367859 -4814.06953758913 Force two-norm initial, final = 410.49062 0.20802015 Force max component initial, final = 123.05429 0.029438143 Final line search alpha, max atom move = 1.0000000 0.029438143 Iterations, force evaluations = 105 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2401 | 3.2401 | 3.2401 | 0.0 | 98.31 Neigh | 0.013175 | 0.013175 | 0.013175 | 0.0 | 0.40 Comm | 0.025758 | 0.025758 | 0.025758 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01675 | | | 0.51 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11159.0 ave 11159 max 11159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134276.0 ave 134276 max 134276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134276 Ave neighs/atom = 98.587372 Neighbor list builds = 2 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.843 | 7.843 | 7.843 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -4814.0695 0 -4814.0695 4108.2748 16062.157 109 0 -4814.1883 0 -4814.1883 -50.162335 16109.894 Loop time of 0.105292 on 1 procs for 4 steps with 1362 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 = -4814.06953758914 -4814.1880450471 -4814.18831363412 Force two-norm initial, final = 82.864436 1.7879292 Force max component initial, final = 70.103984 1.6054250 Final line search alpha, max atom move = 0.00029334420 0.00047094210 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10225 | 0.10225 | 0.10225 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054404 | 0.00054404 | 0.00054404 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002498 | | | 2.37 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11143.0 ave 11143 max 11143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134482.0 ave 134482 max 134482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134482 Ave neighs/atom = 98.738620 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 33 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) = 7.474 | 7.474 | 7.474 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4814.1883 0 -4814.1883 -50.162335 Loop time of 2.487e-06 on 1 procs for 0 steps with 1362 atoms 160.8% 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 | | 2.487e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11148.0 ave 11148 max 11148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134324.0 ave 134324 max 134324 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 = 134324 Ave neighs/atom = 98.622614 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) = 7.474 | 7.474 | 7.474 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 -4814.1883 -4814.1883 33.294314 133.68888 3.6193229 -50.162335 -50.162335 -159.49974 -48.642864 57.655598 2.3068088 156.59521 Loop time of 2.524e-06 on 1 procs for 0 steps with 1362 atoms 237.7% 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 | | 2.524e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11148.0 ave 11148 max 11148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134324.0 ave 134324 max 134324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268648.0 ave 268648 max 268648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268648 Ave neighs/atom = 197.24523 Neighbor list builds = 0 Dangerous builds = 0 1362 -4814.18831363412 eV 2.30680877523951 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03