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 -51.228830 0.0000000) to (12.807207 51.228830 4.0499946) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1228830 5.1228830 4.0499946 Created 160 atoms using lattice units in orthogonal box = (0.0000000 -51.228830 0.0000000) to (12.807207 51.228830 4.0499946) create_atoms CPU = 0.001 seconds 160 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1228830 5.1228830 4.0499946 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -51.228830 0.0000000) to (12.807207 51.228830 4.0499946) create_atoms CPU = 0.000 seconds 162 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXrE9b4A/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 = 4 25 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 2 atoms, new total = 320 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 = 4 25 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) = 7.045 | 7.045 | 7.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1063.6308 0 -1063.6308 5873.7325 43 0 -1072.12 0 -1072.12 3723.3162 Loop time of 0.223077 on 1 procs for 43 steps with 320 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 = -1063.63079552468 -1072.11913780301 -1072.12003678389 Force two-norm initial, final = 12.000200 0.071781890 Force max component initial, final = 3.1520925 0.023253748 Final line search alpha, max atom move = 1.0000000 0.023253748 Iterations, force evaluations = 43 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21852 | 0.21852 | 0.21852 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027997 | 0.0027997 | 0.0027997 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001753 | | | 0.79 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3935.00 ave 3935 max 3935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402.0 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 70.006250 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1072.12 0 -1072.12 3723.3162 5314.3887 51 0 -1072.1943 0 -1072.1943 98.702827 5338.6129 Loop time of 0.0256609 on 1 procs for 8 steps with 320 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 = -1072.12003678389 -1072.19423608905 -1072.19434552626 Force two-norm initial, final = 25.078562 0.61816534 Force max component initial, final = 23.037479 0.47066840 Final line search alpha, max atom move = 0.0018722438 0.00088120598 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024275 | 0.024275 | 0.024275 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027593 | 0.00027593 | 0.00027593 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00111 | | | 4.33 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3935.00 ave 3935 max 3935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22300.0 ave 22300 max 22300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22300 Ave neighs/atom = 69.687500 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 = 4 25 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) = 6.676 | 6.676 | 6.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1072.1943 0 -1072.1943 98.702827 Loop time of 2.001e-06 on 1 procs for 0 steps with 320 atoms 149.9% 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 | | 2.001e-06 | | |100.00 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3935.00 ave 3935 max 3935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22284.0 ave 22284 max 22284 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 = 22284 Ave neighs/atom = 69.637500 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) = 6.676 | 6.676 | 6.676 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 -1072.1943 -1072.1943 12.794171 103.19058 4.0436751 98.702827 98.702827 90.5545 142.2632 63.290782 2.5954179 206.20588 Loop time of 1.888e-06 on 1 procs for 0 steps with 320 atoms 211.9% 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 | | 1.888e-06 | | |100.00 Nlocal: 320.000 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3935.00 ave 3935 max 3935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22284.0 ave 22284 max 22284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44568.0 ave 44568 max 44568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44568 Ave neighs/atom = 139.27500 Neighbor list builds = 0 Dangerous builds = 0 320 -1072.19434533815 eV 2.59541793758792 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00