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_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0499946 4.0499946 4.0499946 Created orthogonal box = (0.0000000 -41.302003 0.0000000) to (20.651001 41.302003 4.0499946) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7656157 4.7656157 4.0499946 Created 207 atoms using lattice units in orthogonal box = (0.0000000 -41.302003 0.0000000) to (20.651001 41.302003 4.0499946) create_atoms CPU = 0.001 seconds 207 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7656157 4.7656157 4.0499946 Created 209 atoms using lattice units in orthogonal box = (0.0000000 -41.302003 0.0000000) to (20.651001 41.302003 4.0499946) create_atoms CPU = 0.000 seconds 209 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaebdGl/AlCu.adp with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 5 20 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 4 atoms, new total = 412 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_667696763561_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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 5 20 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) = 7.059 | 7.059 | 7.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1369.5338 0 -1369.5338 -1300.789 63 0 -1379.1673 0 -1379.1673 -3593.5258 Loop time of 0.421165 on 1 procs for 63 steps with 412 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1369.53376375614 -1379.16626273333 -1379.16729698937 Force two-norm initial, final = 8.8128456 0.080696102 Force max component initial, final = 2.7968929 0.018624415 Final line search alpha, max atom move = 1.0000000 0.018624415 Iterations, force evaluations = 63 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41163 | 0.41163 | 0.41163 | 0.0 | 97.74 Neigh | 0.0016941 | 0.0016941 | 0.0016941 | 0.0 | 0.40 Comm | 0.0048543 | 0.0048543 | 0.0048543 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002986 | | | 0.71 Nlocal: 412.000 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4498.00 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28710.0 ave 28710 max 28710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28710 Ave neighs/atom = 69.684466 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.059 | 7.059 | 7.059 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -1379.1673 0 -1379.1673 -3593.5258 6908.7053 68 0 -1379.2158 0 -1379.2158 -16.735667 6877.5105 Loop time of 0.0304932 on 1 procs for 5 steps with 412 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 = -1379.16729698937 -1379.21508696381 -1379.21581019852 Force two-norm initial, final = 27.937340 0.17289995 Force max component initial, final = 20.986989 0.12361610 Final line search alpha, max atom move = 0.00028920224 3.5750053e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028933 | 0.028933 | 0.028933 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002882 | 0.0002882 | 0.0002882 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001272 | | | 4.17 Nlocal: 412.000 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484.00 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28728.0 ave 28728 max 28728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28728 Ave neighs/atom = 69.728155 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 5 20 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) = 6.691 | 6.691 | 6.691 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1379.2158 0 -1379.2158 -16.735667 Loop time of 1.996e-06 on 1 procs for 0 steps with 412 atoms 200.4% 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 | | 1.996e-06 | | |100.00 Nlocal: 412.000 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484.00 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28742.0 ave 28742 max 28742 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 = 28742 Ave neighs/atom = 69.762136 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) = 6.691 | 6.691 | 6.691 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 -1379.2158 -1379.2158 20.669198 82.276346 4.0442002 -16.735667 -16.735667 -28.822831 -11.268711 -10.115458 2.607018 237.97721 Loop time of 2.51e-06 on 1 procs for 0 steps with 412 atoms 199.2% 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 | | 2.51e-06 | | |100.00 Nlocal: 412.000 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484.00 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28742.0 ave 28742 max 28742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57484.0 ave 57484 max 57484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57484 Ave neighs/atom = 139.52427 Neighbor list builds = 0 Dangerous builds = 0 412 -1379.21580995633 eV 2.6070179666541 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00