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 -42.157772 0.0000000) to (21.078886 42.157772 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9597378 4.9597378 3.6149991 Created 271 atoms using lattice units in orthogonal box = (0.0000000 -42.157772 0.0000000) to (21.078886 42.157772 3.6149991) create_atoms CPU = 0.002 seconds 271 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9597378 4.9597378 3.6149991 Created 273 atoms using lattice units in orthogonal box = (0.0000000 -42.157772 0.0000000) to (21.078886 42.157772 3.6149991) create_atoms CPU = 0.001 seconds 273 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX7DpxH9/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 = 6 21 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 = 544 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 = 6 21 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) = 7.138 | 7.138 | 7.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1753.0893 0 -1753.0893 86664 50 0 -1917.4573 0 -1917.4573 6962.7745 Loop time of 1.53065 on 1 procs for 50 steps with 544 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1753.08934985621 -1917.45570539052 -1917.45730604317 Force two-norm initial, final = 421.48047 0.13000680 Force max component initial, final = 106.03882 0.037426774 Final line search alpha, max atom move = 1.0000000 0.037426774 Iterations, force evaluations = 50 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5037 | 1.5037 | 1.5037 | 0.0 | 98.24 Neigh | 0.0053447 | 0.0053447 | 0.0053447 | 0.0 | 0.35 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008581 | | | 0.56 Nlocal: 544.000 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858.00 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157.0 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54157 Ave neighs/atom = 99.553309 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.143 | 7.143 | 7.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -1917.4573 0 -1917.4573 6962.7745 6424.8573 56 0 -1917.606 0 -1917.606 -92.437614 6457.2369 Loop time of 0.133664 on 1 procs for 6 steps with 544 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 = -1917.45730604317 -1917.60410690844 -1917.60599232207 Force two-norm initial, final = 56.430703 0.68279357 Force max component initial, final = 48.797381 0.41575972 Final line search alpha, max atom move = 0.00029645723 0.00012325497 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12934 | 0.12934 | 0.12934 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011114 | 0.0011114 | 0.0011114 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003208 | | | 2.40 Nlocal: 544.000 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6398.00 ave 6398 max 6398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54178.0 ave 54178 max 54178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54178 Ave neighs/atom = 99.591912 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 = 6 21 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) = 6.774 | 6.774 | 6.774 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1917.606 0 -1917.606 -92.437614 Loop time of 6.304e-06 on 1 procs for 0 steps with 544 atoms 190.4% 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 | | 6.304e-06 | | |100.00 Nlocal: 544.000 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6398.00 ave 6398 max 6398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54097.0 ave 54097 max 54097 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 = 54097 Ave neighs/atom = 99.443015 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) = 6.774 | 6.774 | 6.774 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 -1917.606 -1917.606 21.033649 84.790448 3.6206386 -92.437614 -92.437614 -92.394275 -81.598892 -103.31968 2.3147646 266.64659 Loop time of 7.166e-06 on 1 procs for 0 steps with 544 atoms 237.2% 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 | | 7.166e-06 | | |100.00 Nlocal: 544.000 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6398.00 ave 6398 max 6398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54097.0 ave 54097 max 54097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108194.0 ave 108194 max 108194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108194 Ave neighs/atom = 198.88603 Neighbor list builds = 0 Dangerous builds = 0 544 -1917.59146175628 eV 2.31476463990879 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02