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 -50.095667 0.0000000) to (23.615324 50.095667 5.7275573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9456834 6.8758758 5.7275573 Created 408 atoms using lattice units in orthogonal box = (0.0000000 -50.095667 0.0000000) to (23.615324 50.095667 5.7275573) create_atoms CPU = 0.001 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9456834 6.8758758 5.7275573 Created 412 atoms using lattice units in orthogonal box = (0.0000000 -50.095667 0.0000000) to (23.615324 50.095667 5.7275573) create_atoms CPU = 0.001 seconds 412 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXkUu8YE/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 = 6 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 4 atoms, new total = 816 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 = 6 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) = 7.234 | 7.234 | 7.234 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2710.2424 0 -2710.2424 4211.2087 81 0 -2735.3355 0 -2735.3355 3117.2224 Loop time of 1.10063 on 1 procs for 81 steps with 816 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 = -2710.24242595168 -2735.33297185778 -2735.33547220625 Force two-norm initial, final = 17.207875 0.10143509 Force max component initial, final = 3.2378585 0.0097828465 Final line search alpha, max atom move = 1.0000000 0.0097828465 Iterations, force evaluations = 81 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 98.22 Neigh | 0.0032581 | 0.0032581 | 0.0032581 | 0.0 | 0.30 Comm | 0.0090898 | 0.0090898 | 0.0090898 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007228 | | | 0.66 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5246.00 ave 5246 max 5246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56876.0 ave 56876 max 56876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56876 Ave neighs/atom = 69.700980 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.234 | 7.234 | 7.234 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -2735.3355 0 -2735.3355 3117.2224 13551.691 89 0 -2735.5524 0 -2735.5524 10.561167 13604.639 Loop time of 0.0711486 on 1 procs for 8 steps with 816 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 = -2735.33547220625 -2735.55158276964 -2735.55239451035 Force two-norm initial, final = 62.444194 0.26211379 Force max component initial, final = 59.575979 0.14686989 Final line search alpha, max atom move = 0.00043223790 6.3482731e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068433 | 0.068433 | 0.068433 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047228 | 0.00047228 | 0.00047228 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002243 | | | 3.15 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5190.00 ave 5190 max 5190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56880.0 ave 56880 max 56880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56880 Ave neighs/atom = 69.705882 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 = 6 25 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) = 6.863 | 6.863 | 6.863 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2735.5524 0 -2735.5524 10.561167 Loop time of 2.315e-06 on 1 procs for 0 steps with 816 atoms 172.8% 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 | | 2.315e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5238.00 ave 5238 max 5238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56872.0 ave 56872 max 56872 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 = 56872 Ave neighs/atom = 69.696078 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) = 6.863 | 6.863 | 6.863 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 -2735.5524 -2735.5524 23.537204 100.93622 5.7264456 10.561167 10.561167 17.239197 11.297223 3.1470799 2.7266809 569.15217 Loop time of 2.426e-06 on 1 procs for 0 steps with 816 atoms 206.1% 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 | | 2.426e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5238.00 ave 5238 max 5238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56872.0 ave 56872 max 56872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113744.0 ave 113744 max 113744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113744 Ave neighs/atom = 139.39216 Neighbor list builds = 0 Dangerous builds = 0 816 -2735.55239403068 eV 2.72668094540899 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01