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 -44.274516 0.0000000) to (6.2613621 44.274516 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2613621 5.9032688 5.1123807 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -44.274516 0.0000000) to (6.2613621 44.274516 5.1123807) create_atoms CPU = 0.002 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2613621 5.9032688 5.1123807 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -44.274516 0.0000000) to (6.2613621 44.274516 5.1123807) create_atoms CPU = 0.001 seconds 122 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXjXxUIa/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 = 2 22 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 2 atoms, new total = 240 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 = 2 22 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) = 7.091 | 7.091 | 7.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -823.19148 0 -823.19148 37421.955 85 0 -847.21194 0 -847.21194 3439.7915 Loop time of 1.13618 on 1 procs for 85 steps with 240 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 = -823.19147816112 -847.21112403992 -847.211936216022 Force two-norm initial, final = 60.690277 0.083095512 Force max component initial, final = 22.520654 0.022581540 Final line search alpha, max atom move = 1.0000000 0.022581540 Iterations, force evaluations = 85 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 97.89 Neigh | 0.0027302 | 0.0027302 | 0.0027302 | 0.0 | 0.24 Comm | 0.014128 | 0.014128 | 0.014128 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007104 | | | 0.63 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224.00 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956.0 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 99.816667 Neighbor list builds = 1 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.091 | 7.091 | 7.091 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -847.21194 0 -847.21194 3439.7915 2834.4959 89 0 -847.23181 0 -847.23181 -48.519671 2841.5593 Loop time of 0.0434233 on 1 procs for 4 steps with 240 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 = -847.211936216023 -847.231721535377 -847.23181014428 Force two-norm initial, final = 13.290196 0.19532676 Force max component initial, final = 12.363034 0.13366737 Final line search alpha, max atom move = 0.0021437395 0.00028654802 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041436 | 0.041436 | 0.041436 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042085 | 0.00042085 | 0.00042085 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001566 | | | 3.61 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960.0 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 99.833333 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 = 2 22 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) = 6.721 | 6.721 | 6.721 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -847.23181 0 -847.23181 -48.519671 Loop time of 4.217e-06 on 1 procs for 0 steps with 240 atoms 166.0% 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 | | 4.217e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081.00 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950.0 ave 23950 max 23950 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 = 23950 Ave neighs/atom = 99.791667 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) = 6.721 | 6.721 | 6.721 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 -847.23181 -847.23181 6.281195 88.445819 5.1149 -48.519671 -48.519671 -75.605342 -58.424343 -11.529328 2.4198253 191.39782 Loop time of 4.059e-06 on 1 procs for 0 steps with 240 atoms 197.1% 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 | | 4.059e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081.00 ave 4081 max 4081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950.0 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47900.0 ave 47900 max 47900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47900 Ave neighs/atom = 199.58333 Neighbor list builds = 0 Dangerous builds = 0 240 -847.225399600549 eV 2.4198252716958 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01