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 -58.290109 0.0000000) to (29.145054 58.290109 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9322400 4.9322400 3.6149991 Created 520 atoms using lattice units in orthogonal box = (0.0000000 -58.290109 0.0000000) to (29.145054 58.290109 3.6149991) create_atoms CPU = 0.003 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9322400 4.9322400 3.6149991 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -58.290109 0.0000000) to (29.145054 58.290109 3.6149991) create_atoms CPU = 0.002 seconds 522 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXOJHETk/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 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 = 1042 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 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) = 7.729 | 7.729 | 7.729 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3588.8713 0 -3588.8713 34009.23 61 0 -3676.4814 0 -3676.4814 8103.6147 Loop time of 3.03934 on 1 procs for 61 steps with 1042 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3588.87130252001 -3676.47855308845 -3676.48136247052 Force two-norm initial, final = 129.86189 0.18824934 Force max component initial, final = 36.654608 0.032987101 Final line search alpha, max atom move = 1.0000000 0.032987101 Iterations, force evaluations = 61 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9915 | 2.9915 | 2.9915 | 0.0 | 98.42 Neigh | 0.010012 | 0.010012 | 0.010012 | 0.0 | 0.33 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0151 | | | 0.50 Nlocal: 1042.00 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9242.00 ave 9242 max 9242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103726.0 ave 103726 max 103726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103726 Ave neighs/atom = 99.545106 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.729 | 7.729 | 7.729 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3676.4814 0 -3676.4814 8103.6147 12282.815 68 0 -3676.7941 0 -3676.7941 -110.18892 12354.979 Loop time of 0.30133 on 1 procs for 7 steps with 1042 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3676.48136247052 -3676.7938815573 -3676.794147984 Force two-norm initial, final = 119.08138 2.2676954 Force max component initial, final = 100.46534 2.1501616 Final line search alpha, max atom move = 0.00038646679 0.00083096604 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29336 | 0.29336 | 0.29336 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020217 | 0.0020217 | 0.0020217 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00595 | | | 1.97 Nlocal: 1042.00 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9225.00 ave 9225 max 9225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103840.0 ave 103840 max 103840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103840 Ave neighs/atom = 99.654511 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 29 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) = 7.360 | 7.360 | 7.360 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3676.7941 0 -3676.7941 -110.18892 Loop time of 6.124e-06 on 1 procs for 0 steps with 1042 atoms 179.6% 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 | | 6.124e-06 | | |100.00 Nlocal: 1042.00 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9225.00 ave 9225 max 9225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103696.0 ave 103696 max 103696 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 = 103696 Ave neighs/atom = 99.516315 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) = 7.360 | 7.360 | 7.360 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 -3676.7941 -3676.7941 29.107722 117.29119 3.6188317 -110.18892 -110.18892 29.404173 -80.84533 -279.12559 2.3011107 396.24394 Loop time of 6.745e-06 on 1 procs for 0 steps with 1042 atoms 266.9% 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 | | 6.745e-06 | | |100.00 Nlocal: 1042.00 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9225.00 ave 9225 max 9225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103696.0 ave 103696 max 103696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207392.0 ave 207392 max 207392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207392 Ave neighs/atom = 199.03263 Neighbor list builds = 0 Dangerous builds = 0 1042 -3676.76631553997 eV 2.30111072793609 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04