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 -51.632514 0.0000000) to (36.509701 51.632514 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7270119 4.5558101 5.1123807 Created 812 atoms using lattice units in orthogonal box = (0.0000000 -51.632514 0.0000000) to (36.509701 51.632514 5.1123807) create_atoms CPU = 0.002 seconds 812 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7270119 4.5558101 5.1123807 Created 820 atoms using lattice units in orthogonal box = (0.0000000 -51.632514 0.0000000) to (36.509701 51.632514 5.1123807) create_atoms CPU = 0.001 seconds 820 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXLEQ3eX/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 = 9 25 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 0 atoms, new total = 1632 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 = 9 25 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) = 7.937 | 7.937 | 7.937 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5379.4989 0 -5379.4989 67113.824 199 0 -5760.146 0 -5760.146 4787.1008 Loop time of 9.1966 on 1 procs for 199 steps with 1632 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 = -5379.49894782671 -5760.14088233678 -5760.14597995926 Force two-norm initial, final = 699.01874 0.22413621 Force max component initial, final = 337.94994 0.040640595 Final line search alpha, max atom move = 1.0000000 0.040640595 Iterations, force evaluations = 199 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0361 | 9.0361 | 9.0361 | 0.0 | 98.25 Neigh | 0.062843 | 0.062843 | 0.062843 | 0.0 | 0.68 Comm | 0.055187 | 0.055187 | 0.055187 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04249 | | | 0.46 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10072.0 ave 10072 max 10072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162608.0 ave 162608 max 162608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162608 Ave neighs/atom = 99.637255 Neighbor list builds = 7 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 : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.941 | 7.941 | 7.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199 0 -5760.146 0 -5760.146 4787.1008 19274.572 206 0 -5760.4118 0 -5760.4118 -1.8306023 19340.717 Loop time of 0.230057 on 1 procs for 7 steps with 1632 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 = -5760.14597995927 -5760.40693745247 -5760.41177391085 Force two-norm initial, final = 112.65932 0.44476609 Force max component initial, final = 96.894738 0.10922241 Final line search alpha, max atom move = 4.3068118e-05 4.7040035e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22476 | 0.22476 | 0.22476 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004439 | | | 1.93 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10080.0 ave 10080 max 10080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162512.0 ave 162512 max 162512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162512 Ave neighs/atom = 99.578431 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 = 9 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) = 7.572 | 7.572 | 7.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5760.4118 0 -5760.4118 -1.8306023 Loop time of 2.629e-06 on 1 procs for 0 steps with 1632 atoms 152.1% 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 | | 2.629e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10088.0 ave 10088 max 10088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162348.0 ave 162348 max 162348 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 = 162348 Ave neighs/atom = 99.477941 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) = 7.572 | 7.572 | 7.572 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 -5760.4118 -5760.4118 36.426197 103.92958 5.1088076 -1.8306023 -1.8306023 5.6460862 -2.0962807 -9.0416125 2.3988156 1102.6652 Loop time of 3.004e-06 on 1 procs for 0 steps with 1632 atoms 233.0% 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 | | 3.004e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10088.0 ave 10088 max 10088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162348.0 ave 162348 max 162348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324696.0 ave 324696 max 324696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324696 Ave neighs/atom = 198.95588 Neighbor list builds = 0 Dangerous builds = 0 1632 -5760.36818221346 eV 2.39881558680303 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09