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 -72.899903 0.0000000) to (51.548016 72.899903 5.7275573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0003478 6.7499910 5.7275573 Created 1295 atoms using lattice units in orthogonal box = (0.0000000 -72.899903 0.0000000) to (51.548016 72.899903 5.7275573) create_atoms CPU = 0.004 seconds 1295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0003478 6.7499910 5.7275573 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -72.899903 0.0000000) to (51.548016 72.899903 5.7275573) create_atoms CPU = 0.003 seconds 1299 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXsEvMRE/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 = 13 36 2 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 = 2594 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 = 13 36 2 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) = 8.231 | 8.231 | 8.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8635.0076 0 -8635.0076 3821.7568 77 0 -8699.9836 0 -8699.9836 3315.8144 Loop time of 3.0522 on 1 procs for 77 steps with 2594 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8635.00759213433 -8699.97529158786 -8699.98360783065 Force two-norm initial, final = 32.203965 0.24724900 Force max component initial, final = 6.2023385 0.045754822 Final line search alpha, max atom move = 1.0000000 0.045754822 Iterations, force evaluations = 77 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9881 | 2.9881 | 2.9881 | 0.0 | 97.90 Neigh | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.72 Comm | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02044 | | | 0.67 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12170.0 ave 12170 max 12170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181101.0 ave 181101 max 181101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181101 Ave neighs/atom = 69.815343 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.231 | 8.231 | 8.231 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -8699.9836 0 -8699.9836 3315.8144 43046.549 84 0 -8700.4732 0 -8700.4732 62.285728 43224.249 Loop time of 0.227225 on 1 procs for 7 steps with 2594 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 = -8699.98360783065 -8700.47270360832 -8700.4731882132 Force two-norm initial, final = 184.81173 3.0806155 Force max component initial, final = 169.98485 2.4645348 Final line search alpha, max atom move = 0.00037507920 0.00092439574 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20931 | 0.20931 | 0.20931 | 0.0 | 92.11 Neigh | 0.010588 | 0.010588 | 0.010588 | 0.0 | 4.66 Comm | 0.0014063 | 0.0014063 | 0.0014063 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005923 | | | 2.61 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11735.0 ave 11735 max 11735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180998.0 ave 180998 max 180998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180998 Ave neighs/atom = 69.775636 Neighbor list builds = 1 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 = 13 36 2 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) = 7.855 | 7.855 | 7.855 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8700.4732 0 -8700.4732 62.285728 Loop time of 2.119e-06 on 1 procs for 0 steps with 2594 atoms 141.6% 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 | | 2.119e-06 | | |100.00 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11728.0 ave 11728 max 11728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181006.0 ave 181006 max 181006 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 = 181006 Ave neighs/atom = 69.778720 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) = 7.855 | 7.855 | 7.855 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 -8700.4732 -8700.4732 51.453174 146.69276 5.7267286 62.285728 62.285728 49.768595 91.911444 45.177146 2.6593711 1343.4707 Loop time of 2.481e-06 on 1 procs for 0 steps with 2594 atoms 241.8% 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 | | 2.481e-06 | | |100.00 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11728.0 ave 11728 max 11728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181006.0 ave 181006 max 181006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362012.0 ave 362012 max 362012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362012 Ave neighs/atom = 139.55744 Neighbor list builds = 0 Dangerous builds = 0 2594 -8700.47318668837 eV 2.65937106216744 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03