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 -48.936271 0.0000000) to (59.934447 48.936271 9.9204202) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7471387 6.0332389 6.6136135 Created 1752 atoms using lattice units in orthogonal box = (0.0000000 -48.936271 0.0000000) to (59.934447 48.936271 9.9204202) create_atoms CPU = 0.003 seconds 1752 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7471387 6.0332389 6.6136135 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -48.936271 0.0000000) to (59.934447 48.936271 9.9204202) create_atoms CPU = 0.002 seconds 1758 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXzP5WPC/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 = 15 24 3 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 6 atoms, new total = 3504 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 = 15 24 3 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) = 8.788 | 8.788 | 8.788 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11631.754 0 -11631.754 4741.5817 22 0 -11746.686 0 -11746.686 3257.7774 Loop time of 1.13605 on 1 procs for 22 steps with 3504 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11631.7538143982 -11746.6754943143 -11746.685916009 Force two-norm initial, final = 41.637673 0.22342954 Force max component initial, final = 5.1960457 0.012536642 Final line search alpha, max atom move = 1.0000000 0.012536642 Iterations, force evaluations = 22 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059797 | 0.0059797 | 0.0059797 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008785 | | | 0.77 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10850.0 ave 10850 max 10850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 245556.0 ave 245556 max 245556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245556 Ave neighs/atom = 70.078767 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.788 | 8.788 | 8.788 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -11746.686 0 -11746.686 3257.7774 58192.557 30 0 -11747.44 0 -11747.44 4.367829 58430.383 Loop time of 0.363874 on 1 procs for 8 steps with 3504 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 = -11746.685916009 -11747.4404295548 -11747.4404903147 Force two-norm initial, final = 253.54650 0.83953322 Force max component initial, final = 238.47533 0.62826736 Final line search alpha, max atom move = 0.00039420789 0.00024766795 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35514 | 0.35514 | 0.35514 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007627 | | | 2.10 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10719.0 ave 10719 max 10719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244500.0 ave 244500 max 244500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244500 Ave neighs/atom = 69.777397 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 = 15 24 3 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) = 8.418 | 8.418 | 8.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11747.44 0 -11747.44 4.367829 Loop time of 2.412e-06 on 1 procs for 0 steps with 3504 atoms 207.3% 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 | | 2.412e-06 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10751.0 ave 10751 max 10751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244344.0 ave 244344 max 244344 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 = 244344 Ave neighs/atom = 69.732877 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) = 8.418 | 8.418 | 8.418 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 -11747.44 -11747.44 59.889221 98.55457 9.899501 4.367829 4.367829 -9.4131794 5.3257373 17.190929 2.5578833 2075.7882 Loop time of 2.69e-06 on 1 procs for 0 steps with 3504 atoms 334.6% 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 | | 2.69e-06 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10751.0 ave 10751 max 10751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244344.0 ave 244344 max 244344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488688.0 ave 488688 max 488688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488688 Ave neighs/atom = 139.46575 Neighbor list builds = 0 Dangerous builds = 0 3504 -11747.4404882549 eV 2.55788329176906 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02