LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 7 Aug 2019 # Lattice spacing in x,y,z = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -48.604 0) to (17.1827 48.604 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72756 6.74999 5.72756 Created 292 atoms create_atoms CPU = 0.000357151 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72756 6.74999 5.72756 Created 292 atoms create_atoms CPU = 0.000205994 secs 292 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXY5wAj7/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 = 4.1436, bins = 5 24 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/newton bin: standard Deleted 16 atoms, new total = 568 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 4.1436, bins = 5 24 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.159 | 7.159 | 7.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1900.0298 0 -1900.0298 -2955.0734 24 0 -1902.795 0 -1902.795 -5754.0879 Loop time of 0.117168 on 1 procs for 24 steps with 568 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1900.02979931 -1902.79372552 -1902.79495151 Force two-norm initial, final = 4.69843 0.0654382 Force max component initial, final = 0.742499 0.00748864 Final line search alpha, max atom move = 1 0.00748864 Iterations, force evaluations = 24 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11507 | 0.11507 | 0.11507 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007701 | | | 0.66 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39288 ave 39288 max 39288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39288 Ave neighs/atom = 69.169 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.159 | 7.159 | 7.159 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -1902.795 0 -1902.795 -5754.0879 9566.6969 28 0 -1902.8922 0 -1902.8922 -1042.9992 9508.3304 Loop time of 0.0156219 on 1 procs for 4 steps with 568 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1902.79495151 -1902.89206769 -1902.89220691 Force two-norm initial, final = 45.052 0.432074 Force max component initial, final = 32.0962 0.383411 Final line search alpha, max atom move = 0.000675347 0.000258936 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01493 | 0.01493 | 0.01493 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000524 | | | 3.35 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39488 ave 39488 max 39488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39488 Ave neighs/atom = 69.5211 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 = 4.1436, bins = 5 24 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/newton 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) = 6.791 | 6.791 | 6.791 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1902.8922 0 -1902.8922 -1042.9992 Loop time of 9.53674e-07 on 1 procs for 0 steps with 568 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39488 ave 39488 max 39488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39488 Ave neighs/atom = 69.5211 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) = 6.791 | 6.791 | 6.791 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 -1902.8922 -1902.8922 17.128454 97.20797 5.7106328 -1042.9992 -1042.9992 -28.233005 -3165.1795 64.414817 2.7016846 522.25703 Loop time of 9.53674e-07 on 1 procs for 0 steps with 568 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39488 ave 39488 max 39488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78976 ave 78976 max 78976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78976 Ave neighs/atom = 139.042 Neighbor list builds = 0 Dangerous builds = 0 568 -1902.89220657462 eV 2.7016845934185 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00