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 -66.301269 0.0000000) to (46.882077 66.301269 5.7275573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9973249 6.4322127 5.7275573 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -66.301269 0.0000000) to (46.882077 66.301269 5.7275573) create_atoms CPU = 0.003 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9973249 6.4322127 5.7275573 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -66.301269 0.0000000) to (46.882077 66.301269 5.7275573) create_atoms CPU = 0.003 seconds 1080 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfwOs59/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 = 12 33 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 8 atoms, new total = 2144 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 = 12 33 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) = 8.063 | 8.063 | 8.063 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7139.1478 0 -7139.1478 4268.8863 20 0 -7192.282 0 -7192.282 2235.5771 Loop time of 0.597984 on 1 procs for 20 steps with 2144 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 = -7139.14778287178 -7192.27741656758 -7192.28196145448 Force two-norm initial, final = 28.826411 0.13829489 Force max component initial, final = 4.1522160 0.0081890944 Final line search alpha, max atom move = 1.0000000 0.0081890944 Iterations, force evaluations = 20 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58974 | 0.58974 | 0.58974 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042752 | 0.0042752 | 0.0042752 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003966 | | | 0.66 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10079.0 ave 10079 max 10079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150128.0 ave 150128 max 150128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150128 Ave neighs/atom = 70.022388 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -7192.282 0 -7192.282 2235.5771 35606.404 24 0 -7192.4257 0 -7192.4257 -158.80213 35714.323 Loop time of 0.108015 on 1 procs for 4 steps with 2144 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7192.28196145448 -7192.42231334071 -7192.42572662226 Force two-norm initial, final = 97.031479 6.3435502 Force max component initial, final = 86.098613 4.3512765 Final line search alpha, max atom move = 0.00010251352 0.00044606469 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10434 | 0.10434 | 0.10434 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059309 | 0.00059309 | 0.00059309 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003083 | | | 2.85 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10079.0 ave 10079 max 10079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149712.0 ave 149712 max 149712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149712 Ave neighs/atom = 69.828358 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 = 12 33 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) = 7.699 | 7.699 | 7.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7192.4257 0 -7192.4257 -158.80213 Loop time of 2.229e-06 on 1 procs for 0 steps with 2144 atoms 179.5% 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 | | 2.229e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10079.0 ave 10079 max 10079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149664.0 ave 149664 max 149664 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 = 149664 Ave neighs/atom = 69.805970 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) = 7.699 | 7.699 | 7.699 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 -7192.4257 -7192.4257 46.860058 133.08188 5.7269141 -158.80213 -158.80213 -181.35032 -99.875849 -195.18024 2.6749217 832.89638 Loop time of 2.681e-06 on 1 procs for 0 steps with 2144 atoms 298.4% 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 | | 2.681e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10079.0 ave 10079 max 10079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149664.0 ave 149664 max 149664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299328.0 ave 299328 max 299328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299328 Ave neighs/atom = 139.61194 Neighbor list builds = 0 Dangerous builds = 0 2144 -7192.42572536196 eV 2.67492171985777 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01