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 -46.882077 0.0000000) to (33.150634 46.882077 5.7275573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4322127 6.9973249 5.7275573 Created 536 atoms using lattice units in orthogonal box = (0.0000000 -46.882077 0.0000000) to (33.150634 46.882077 5.7275573) create_atoms CPU = 0.002 seconds 536 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4322127 6.9973249 5.7275573 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -46.882077 0.0000000) to (33.150634 46.882077 5.7275573) create_atoms CPU = 0.001 seconds 538 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXokDpm3/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 = 9 23 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 = 1074 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 = 9 23 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) = 7.313 | 7.313 | 7.313 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3560.2131 0 -3560.2131 6168.5579 52 0 -3601.7983 0 -3601.7983 3199.1233 Loop time of 0.95021 on 1 procs for 52 steps with 1074 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.21305451002 -3601.79478395111 -3601.79828832899 Force two-norm initial, final = 22.098417 0.13327408 Force max component initial, final = 3.8339008 0.020476729 Final line search alpha, max atom move = 1.0000000 0.020476729 Iterations, force evaluations = 52 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93585 | 0.93585 | 0.93585 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007656 | 0.007656 | 0.007656 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006704 | | | 0.71 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6550.00 ave 6550 max 6550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75488.0 ave 75488 max 75488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75488 Ave neighs/atom = 70.286778 Neighbor list builds = 0 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.313 | 7.313 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -3601.7983 0 -3601.7983 3199.1233 17803.202 60 0 -3602.0521 0 -3602.0521 50.584378 17874.578 Loop time of 0.0979329 on 1 procs for 8 steps with 1074 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3601.79828832899 -3602.05201949552 -3602.0521476006 Force two-norm initial, final = 80.001762 1.0431805 Force max component initial, final = 76.772364 0.80307708 Final line search alpha, max atom move = 0.00090465044 0.00072650403 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094351 | 0.094351 | 0.094351 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061161 | 0.00061161 | 0.00061161 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00297 | | | 3.03 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6526.00 ave 6526 max 6526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75136.0 ave 75136 max 75136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75136 Ave neighs/atom = 69.959032 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 23 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) = 6.943 | 6.943 | 6.943 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3602.0521 0 -3602.0521 50.584378 Loop time of 1.952e-06 on 1 procs for 0 steps with 1074 atoms 204.9% 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 | | 1.952e-06 | | |100.00 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6502.00 ave 6502 max 6502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75068.0 ave 75068 max 75068 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 = 75068 Ave neighs/atom = 69.895717 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) = 6.943 | 6.943 | 6.943 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 -3602.0521 -3602.0521 33.071925 94.42923 5.7236077 50.584378 50.584378 33.233415 72.493891 46.025827 2.6552094 586.58031 Loop time of 2.413e-06 on 1 procs for 0 steps with 1074 atoms 248.7% 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 | | 2.413e-06 | | |100.00 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6502.00 ave 6502 max 6502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75068.0 ave 75068 max 75068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150136.0 ave 150136 max 150136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150136 Ave neighs/atom = 139.79143 Neighbor list builds = 0 Dangerous builds = 0 1074 -3602.05214696927 eV 2.65520938780172 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01