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 -59.934447 0.0000000) to (48.936271 59.934447 9.9204202) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0332389 5.7471387 6.6136135 Created 1751 atoms using lattice units in orthogonal box = (0.0000000 -59.934447 0.0000000) to (48.936271 59.934447 9.9204202) create_atoms CPU = 0.003 seconds 1751 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0332389 5.7471387 6.6136135 Created 1759 atoms using lattice units in orthogonal box = (0.0000000 -59.934447 0.0000000) to (48.936271 59.934447 9.9204202) create_atoms CPU = 0.002 seconds 1759 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX27Igkk/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 = 12 29 3 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 7 atoms, new total = 3503 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 = 12 29 3 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) = 8.814 | 8.814 | 8.814 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11584.851 0 -11584.851 3589.1849 75 0 -11739.169 0 -11739.169 3126.8476 Loop time of 4.01824 on 1 procs for 75 steps with 3503 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 = -11584.851064 -11739.1568419071 -11739.1685401781 Force two-norm initial, final = 61.970861 0.28533482 Force max component initial, final = 8.1877831 0.092203931 Final line search alpha, max atom move = 0.93069689 0.085813911 Iterations, force evaluations = 75 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9447 | 3.9447 | 3.9447 | 0.0 | 98.17 Neigh | 0.030615 | 0.030615 | 0.030615 | 0.0 | 0.76 Comm | 0.018278 | 0.018278 | 0.018278 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02464 | | | 0.61 Nlocal: 3503.00 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10918.0 ave 10918 max 10918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244277.0 ave 244277 max 244277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244277 Ave neighs/atom = 69.733657 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.814 | 8.814 | 8.814 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -11739.169 0 -11739.169 3126.8476 58192.557 83 0 -11739.986 0 -11739.986 54.262043 58416.282 Loop time of 0.306705 on 1 procs for 8 steps with 3503 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 = -11739.1685401781 -11739.9833707583 -11739.9856239837 Force two-norm initial, final = 254.56670 3.4996022 Force max component initial, final = 245.20842 2.2480166 Final line search alpha, max atom move = 0.00013566944 0.00030498715 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29955 | 0.29955 | 0.29955 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094141 | 0.00094141 | 0.00094141 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00621 | | | 2.02 Nlocal: 3503.00 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691.0 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244362.0 ave 244362 max 244362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244362 Ave neighs/atom = 69.757922 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 = 12 30 3 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) = 8.442 | 8.442 | 8.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11739.986 0 -11739.986 54.262043 Loop time of 2.562e-06 on 1 procs for 0 steps with 3503 atoms 156.1% 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 | | 2.562e-06 | | |100.00 Nlocal: 3503.00 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10708.0 ave 10708 max 10708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244148.0 ave 244148 max 244148 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 = 244148 Ave neighs/atom = 69.696831 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) = 8.442 | 8.442 | 8.442 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 -11739.986 -11739.986 48.859335 120.74805 9.9016193 54.262043 54.262043 43.272455 62.108292 57.405382 2.5811304 2263.616 Loop time of 2.864e-06 on 1 procs for 0 steps with 3503 atoms 279.3% 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 | | 2.864e-06 | | |100.00 Nlocal: 3503.00 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10708.0 ave 10708 max 10708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244148.0 ave 244148 max 244148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488296.0 ave 488296 max 488296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488296 Ave neighs/atom = 139.39366 Neighbor list builds = 0 Dangerous builds = 0 3503 -11739.9856219245 eV 2.58113039363983 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05