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 -61.153577 0.0000000) to (43.242109 61.153577 5.7275573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8277015 5.9007838 5.7275573 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -61.153577 0.0000000) to (43.242109 61.153577 5.7275573) create_atoms CPU = 0.002 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8277015 5.9007838 5.7275573 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -61.153577 0.0000000) to (43.242109 61.153577 5.7275573) create_atoms CPU = 0.002 seconds 916 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfvtuYG/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 = 11 30 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 = 1828 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 = 11 30 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) = 7.960 | 7.960 | 7.960 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6068.0674 0 -6068.0674 5151.386 53 0 -6131.8497 0 -6131.8497 4256.7597 Loop time of 1.45922 on 1 procs for 53 steps with 1828 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 = -6068.06744570041 -6131.84490450318 -6131.84973415767 Force two-norm initial, final = 28.763097 0.17483260 Force max component initial, final = 5.5082337 0.021017679 Final line search alpha, max atom move = 1.0000000 0.021017679 Iterations, force evaluations = 53 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4326 | 1.4326 | 1.4326 | 0.0 | 98.18 Neigh | 0.0073739 | 0.0073739 | 0.0073739 | 0.0 | 0.51 Comm | 0.010256 | 0.010256 | 0.010256 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008951 | | | 0.61 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9527.00 ave 9527 max 9527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127904.0 ave 127904 max 127904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127904 Ave neighs/atom = 69.969365 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.960 | 7.960 | 7.960 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -6131.8497 0 -6131.8497 4256.7597 30292.016 61 0 -6132.3289 0 -6132.3289 102.36347 30451.124 Loop time of 0.160846 on 1 procs for 8 steps with 1828 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 = -6131.84973415767 -6132.32805272473 -6132.32886639525 Force two-norm initial, final = 159.06036 3.5617428 Force max component initial, final = 141.11974 2.8809008 Final line search alpha, max atom move = 0.00035143970 0.0010124629 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15591 | 0.15591 | 0.15591 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074442 | 0.00074442 | 0.00074442 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004196 | | | 2.61 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253.00 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127612.0 ave 127612 max 127612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127612 Ave neighs/atom = 69.809628 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 = 11 30 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) = 7.588 | 7.588 | 7.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6132.3289 0 -6132.3289 102.36347 Loop time of 2.54e-06 on 1 procs for 0 steps with 1828 atoms 196.9% 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 | | 2.54e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253.00 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127504.0 ave 127504 max 127504 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 = 127504 Ave neighs/atom = 69.750547 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) = 7.588 | 7.588 | 7.588 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 -6132.3289 -6132.3289 43.156977 123.18723 5.7277838 102.36347 102.36347 81.656179 152.6684 72.765821 2.6460804 875.55751 Loop time of 2.666e-06 on 1 procs for 0 steps with 1828 atoms 187.5% 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 | | 2.666e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253.00 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127504.0 ave 127504 max 127504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255008.0 ave 255008 max 255008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255008 Ave neighs/atom = 139.50109 Neighbor list builds = 0 Dangerous builds = 0 1828 -6132.3288653207 eV 2.64608039623568 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02