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 -54.585289 0.0000000) to (38.597628 54.585289 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0943623 5.2670016 5.1123807 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -54.585289 0.0000000) to (38.597628 54.585289 5.1123807) create_atoms CPU = 0.003 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0943623 5.2670016 5.1123807 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -54.585289 0.0000000) to (38.597628 54.585289 5.1123807) create_atoms CPU = 0.002 seconds 916 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXAk8WRt/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 = 10 27 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 12 atoms, new total = 1816 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 = 10 27 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) = 8.006 | 8.006 | 8.006 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5976.7747 0 -5976.7747 60869.939 150 0 -6414.123 0 -6414.123 -2873.039 Loop time of 12.6189 on 1 procs for 150 steps with 1816 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5976.77470106109 -6414.11712518864 -6414.12295292263 Force two-norm initial, final = 875.90135 0.23498483 Force max component initial, final = 177.93837 0.033632785 Final line search alpha, max atom move = 1.0000000 0.033632785 Iterations, force evaluations = 150 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.463 | 12.463 | 12.463 | 0.0 | 98.76 Neigh | 0.036119 | 0.036119 | 0.036119 | 0.0 | 0.29 Comm | 0.068106 | 0.068106 | 0.068106 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05173 | | | 0.41 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10868.0 ave 10868 max 10868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180760.0 ave 180760 max 180760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180760 Ave neighs/atom = 99.537445 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.006 | 8.006 | 8.006 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150 0 -6414.123 0 -6414.123 -2873.039 21542.168 152 0 -6414.172 0 -6414.172 -1.2029395 21497.364 Loop time of 0.228577 on 1 procs for 2 steps with 1816 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 = -6414.12295292262 -6414.16686971121 -6414.17202789838 Force two-norm initial, final = 68.609130 2.5962216 Force max component initial, final = 47.837644 2.0349317 Final line search alpha, max atom move = 0.00010133681 0.00020621348 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22376 | 0.22376 | 0.22376 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003918 | | | 1.71 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10365.0 ave 10365 max 10365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180932.0 ave 180932 max 180932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180932 Ave neighs/atom = 99.632159 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 = 10 27 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) = 7.635 | 7.635 | 7.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6414.172 0 -6414.172 -1.2029395 Loop time of 3.77e-06 on 1 procs for 0 steps with 1816 atoms 159.2% 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 | | 3.77e-06 | | |100.00 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10520.0 ave 10520 max 10520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181020.0 ave 181020 max 181020 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 = 181020 Ave neighs/atom = 99.680617 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) = 7.635 | 7.635 | 7.635 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 -6414.172 -6414.172 38.545109 109.1957 5.1075236 -1.2029395 -1.2029395 113.63577 34.272693 -151.51728 2.3700094 732.86278 Loop time of 4.471e-06 on 1 procs for 0 steps with 1816 atoms 223.7% 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 | | 4.471e-06 | | |100.00 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10520.0 ave 10520 max 10520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181020.0 ave 181020 max 181020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362040.0 ave 362040 max 362040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362040 Ave neighs/atom = 199.36123 Neighbor list builds = 0 Dangerous builds = 0 1816 -6414.12352145082 eV 2.37000941733429 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13