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 = 3.6149991 3.6149991 3.6149991 Created orthogonal box = (0.0000000 -47.958382 0.0000000) to (29.368391 47.958382 8.8549032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3397075 5.4498162 5.9032688 Created 1042 atoms using lattice units in orthogonal box = (0.0000000 -47.958382 0.0000000) to (29.368391 47.958382 8.8549032) create_atoms CPU = 0.002 seconds 1042 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3397075 5.4498162 5.9032688 Created 1066 atoms using lattice units in orthogonal box = (0.0000000 -47.958382 0.0000000) to (29.368391 47.958382 8.8549032) create_atoms CPU = 0.001 seconds 1066 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX8hwNRW/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 = 8 24 3 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 = 2108 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 = 8 24 3 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) = 8.548 | 8.548 | 8.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7126.4973 0 -7126.4973 43471.127 77 0 -7448.048 0 -7448.048 1243.5607 Loop time of 2.84238 on 1 procs for 77 steps with 2108 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7126.49726750879 -7448.04311256299 -7448.04796209778 Force two-norm initial, final = 344.33842 0.19903398 Force max component initial, final = 89.360495 0.029072525 Final line search alpha, max atom move = 1.0000000 0.029072525 Iterations, force evaluations = 77 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7695 | 2.7695 | 2.7695 | 0.0 | 97.43 Neigh | 0.047501 | 0.047501 | 0.047501 | 0.0 | 1.67 Comm | 0.011602 | 0.011602 | 0.011602 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01381 | | | 0.49 Nlocal: 2108.00 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9193.00 ave 9193 max 9193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210054.0 ave 210054 max 210054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210054 Ave neighs/atom = 99.646110 Neighbor list builds = 5 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.548 | 8.548 | 8.548 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -7448.048 0 -7448.048 1243.5607 24943.563 81 0 -7448.1787 0 -7448.1787 -242.38419 24969.85 Loop time of 0.175698 on 1 procs for 4 steps with 2108 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7448.0479620978 -7448.17576139764 -7448.17869911787 Force two-norm initial, final = 69.785442 6.7569102 Force max component initial, final = 69.172358 4.8021846 Final line search alpha, max atom move = 0.00010672207 0.00051249909 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17256 | 0.17256 | 0.17256 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044952 | 0.00044952 | 0.00044952 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002685 | | | 1.53 Nlocal: 2108.00 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9193.00 ave 9193 max 9193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210088.0 ave 210088 max 210088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210088 Ave neighs/atom = 99.662239 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 = 8 24 3 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) = 8.180 | 8.180 | 8.180 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7448.1787 0 -7448.1787 -242.38419 Loop time of 2.045e-06 on 1 procs for 0 steps with 2108 atoms 195.6% 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 | | 2.045e-06 | | |100.00 Nlocal: 2108.00 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9193.00 ave 9193 max 9193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210037.0 ave 210037 max 210037 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 = 210037 Ave neighs/atom = 99.638046 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) = 8.180 | 8.180 | 8.180 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 -7448.1787 -7448.1787 29.321725 96.254384 8.8472013 -242.38419 -242.38419 -307.63987 -160.87515 -258.63754 2.3841135 768.37475 Loop time of 2.569e-06 on 1 procs for 0 steps with 2108 atoms 272.5% 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 | | 2.569e-06 | | |100.00 Nlocal: 2108.00 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9193.00 ave 9193 max 9193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210037.0 ave 210037 max 210037 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420074.0 ave 420074 max 420074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420074 Ave neighs/atom = 199.27609 Neighbor list builds = 0 Dangerous builds = 0 2108 -7448.12239317543 eV 2.38411348576649 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03