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 -68.207666 0.0000000) to (34.103833 68.207666 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9814588 4.9814588 3.6149991 Created 712 atoms using lattice units in orthogonal box = (0.0000000 -68.207666 0.0000000) to (34.103833 68.207666 3.6149991) create_atoms CPU = 0.003 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9814588 4.9814588 3.6149991 Created 714 atoms using lattice units in orthogonal box = (0.0000000 -68.207666 0.0000000) to (34.103833 68.207666 3.6149991) create_atoms CPU = 0.003 seconds 714 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXn5SkGY/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 33 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 = 1426 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 33 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) = 7.889 | 7.889 | 7.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4867.761 0 -4867.761 40638.907 64 0 -5034.7426 0 -5034.7426 6156.2568 Loop time of 4.90218 on 1 procs for 64 steps with 1426 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 = -4867.76100785274 -5034.7381233746 -5034.74264734838 Force two-norm initial, final = 206.46266 0.20533248 Force max component initial, final = 42.049110 0.049696532 Final line search alpha, max atom move = 1.0000000 0.049696532 Iterations, force evaluations = 64 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8484 | 4.8484 | 4.8484 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032698 | 0.032698 | 0.032698 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02108 | | | 0.43 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11675.0 ave 11675 max 11675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142808.0 ave 142808 max 142808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142808 Ave neighs/atom = 100.14586 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.889 | 7.889 | 7.889 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -5034.7426 0 -5034.7426 6156.2568 16818.009 69 0 -5035.0101 0 -5035.0101 197.28996 16889.71 Loop time of 0.284247 on 1 procs for 5 steps with 1426 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5034.74264734837 -5035.00526116908 -5035.01012932085 Force two-norm initial, final = 126.82792 3.8201091 Force max component initial, final = 108.31989 2.8028088 Final line search alpha, max atom move = 0.00011998176 0.00033628593 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27729 | 0.27729 | 0.27729 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018152 | 0.0018152 | 0.0018152 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005138 | | | 1.81 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11653.0 ave 11653 max 11653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142164.0 ave 142164 max 142164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142164 Ave neighs/atom = 99.694250 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 = 9 34 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) = 7.521 | 7.521 | 7.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5035.0101 0 -5035.0101 197.28996 Loop time of 6.215e-06 on 1 procs for 0 steps with 1426 atoms 193.1% 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 | | 6.215e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11636.0 ave 11636 max 11636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142070.0 ave 142070 max 142070 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 = 142070 Ave neighs/atom = 99.628331 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) = 7.521 | 7.521 | 7.521 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 -5035.0101 -5035.0101 34.057005 137.03663 3.6189207 197.28996 197.28996 222.2384 267.08846 102.54303 2.2899061 404.92318 Loop time of 7.077e-06 on 1 procs for 0 steps with 1426 atoms 296.7% 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 | | 7.077e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11636.0 ave 11636 max 11636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142070.0 ave 142070 max 142070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284140.0 ave 284140 max 284140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284140 Ave neighs/atom = 199.25666 Neighbor list builds = 0 Dangerous builds = 0 1426 -5034.97204000687 eV 2.28990606280717 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06