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 -56.468091 0.0000000) to (28.234045 56.468091 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0913852 5.0913852 3.6149991 Created 488 atoms using lattice units in orthogonal box = (0.0000000 -56.468091 0.0000000) to (28.234045 56.468091 3.6149991) create_atoms CPU = 0.004 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0913852 5.0913852 3.6149991 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -56.468091 0.0000000) to (28.234045 56.468091 3.6149991) create_atoms CPU = 0.003 seconds 490 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXM7HhMh/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 = 7 28 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 = 978 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 = 7 28 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) = 7.320 | 7.320 | 7.320 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3262.2377 0 -3262.2377 60908.933 91 0 -3455.1649 0 -3455.1649 5617.7917 Loop time of 4.89147 on 1 procs for 91 steps with 978 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 = -3262.23765521212 -3455.16191345543 -3455.16488165024 Force two-norm initial, final = 323.57959 0.16377344 Force max component initial, final = 67.139575 0.031909872 Final line search alpha, max atom move = 1.0000000 0.031909872 Iterations, force evaluations = 91 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8097 | 4.8097 | 4.8097 | 0.0 | 98.33 Neigh | 0.021477 | 0.021477 | 0.021477 | 0.0 | 0.44 Comm | 0.03691 | 0.03691 | 0.03691 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0234 | | | 0.48 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9046.00 ave 9046 max 9046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97624.0 ave 97624 max 97624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97624 Ave neighs/atom = 99.820041 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.328 | 7.328 | 7.328 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -3455.1649 0 -3455.1649 5617.7917 11526.95 96 0 -3455.3211 0 -3455.3211 -70.459856 11573.679 Loop time of 0.21111 on 1 procs for 5 steps with 978 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 = -3455.16488165025 -3455.320727646 -3455.32107099372 Force two-norm initial, final = 80.956759 1.6337443 Force max component initial, final = 68.742809 1.6145704 Final line search alpha, max atom move = 0.00033628225 0.00054295138 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20495 | 0.20495 | 0.20495 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016337 | 0.0016337 | 0.0016337 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004527 | | | 2.14 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9714.00 ave 9714 max 9714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97564.0 ave 97564 max 97564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97564 Ave neighs/atom = 99.758691 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 = 7 28 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) = 6.959 | 6.959 | 6.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3455.3211 0 -3455.3211 -70.459856 Loop time of 6.295e-06 on 1 procs for 0 steps with 978 atoms 174.7% 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 | | 6.295e-06 | | |100.00 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9678.00 ave 9678 max 9678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97466.0 ave 97466 max 97466 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 = 97466 Ave neighs/atom = 99.658487 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) = 6.959 | 6.959 | 6.959 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 -3455.3211 -3455.3211 28.197331 113.36857 3.6205184 -70.459856 -70.459856 -223.21882 -9.5654177 21.40467 2.3103466 156.54094 Loop time of 6.485e-06 on 1 procs for 0 steps with 978 atoms 262.1% 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 | | 6.485e-06 | | |100.00 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9678.00 ave 9678 max 9678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97466.0 ave 97466 max 97466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194932.0 ave 194932 max 194932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194932 Ave neighs/atom = 199.31697 Neighbor list builds = 0 Dangerous builds = 0 978 -3455.29494802802 eV 2.31034658121833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06