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 -53.129419 0.0000000) to (18.784086 53.129419 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8699483 5.9032688 5.1123807 Created 432 atoms using lattice units in orthogonal box = (0.0000000 -53.129419 0.0000000) to (18.784086 53.129419 5.1123807) create_atoms CPU = 0.001 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8699483 5.9032688 5.1123807 Created 434 atoms using lattice units in orthogonal box = (0.0000000 -53.129419 0.0000000) to (18.784086 53.129419 5.1123807) create_atoms CPU = 0.001 seconds 434 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX2S8ove/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 = 5 26 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 4 atoms, new total = 862 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 = 5 26 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) = 7.313 | 7.313 | 7.313 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2472.0919 0 -2472.0919 148676.6 98 0 -3041.0839 0 -3041.0839 2829.8783 Loop time of 2.64787 on 1 procs for 98 steps with 862 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2472.09193286903 -3041.08090587755 -3041.08389055884 Force two-norm initial, final = 1697.5174 0.17289325 Force max component initial, final = 454.46357 0.041343985 Final line search alpha, max atom move = 1.0000000 0.041343985 Iterations, force evaluations = 98 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6025 | 2.6025 | 2.6025 | 0.0 | 98.29 Neigh | 0.013771 | 0.013771 | 0.013771 | 0.0 | 0.52 Comm | 0.018694 | 0.018694 | 0.018694 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01292 | | | 0.49 Nlocal: 862.000 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080.00 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85820.0 ave 85820 max 85820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85820 Ave neighs/atom = 99.559165 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.313 | 7.313 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -3041.0839 0 -3041.0839 2829.8783 10204.185 100 0 -3041.1064 0 -3041.1064 2.7142979 10224.953 Loop time of 0.0566571 on 1 procs for 2 steps with 862 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3041.08389055884 -3041.10462003951 -3041.10640596778 Force two-norm initial, final = 32.406277 1.0953878 Force max component initial, final = 23.245917 0.86130316 Final line search alpha, max atom move = 0.00020118606 0.00017328219 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055372 | 0.055372 | 0.055372 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028224 | 0.00028224 | 0.00028224 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001002 | | | 1.77 Nlocal: 862.000 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118.00 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85908.0 ave 85908 max 85908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85908 Ave neighs/atom = 99.661253 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 = 5 26 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) = 6.945 | 6.945 | 6.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3041.1064 0 -3041.1064 2.7142979 Loop time of 3.854e-06 on 1 procs for 0 steps with 862 atoms 493.0% 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 | | 3.854e-06 | | |100.00 Nlocal: 862.000 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118.00 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85886.0 ave 85886 max 85886 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 = 85886 Ave neighs/atom = 99.635731 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) = 6.945 | 6.945 | 6.945 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 -3041.1064 -3041.1064 18.800817 106.38954 5.1119393 2.7142979 2.7142979 135.0802 -98.407168 -28.53014 2.3401306 489.02704 Loop time of 2.126e-06 on 1 procs for 0 steps with 862 atoms 235.2% 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 | | 2.126e-06 | | |100.00 Nlocal: 862.000 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118.00 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85886.0 ave 85886 max 85886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171772.0 ave 171772 max 171772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171772 Ave neighs/atom = 199.27146 Neighbor list builds = 0 Dangerous builds = 0 862 -3041.08338143155 eV 2.34013062231745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03