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 -48.9403 0) to (59.9344 48.9403 9.92042) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74714 6.03324 6.61361 Created 1758 atoms create_atoms CPU = 0.000737906 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74714 6.03324 6.61361 Created 1758 atoms create_atoms CPU = 0.000609875 secs 1758 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsCD4h0/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 = 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/newton bin: standard Deleted 60 atoms, new total = 3456 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 = 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.772 | 8.772 | 8.772 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11542.336 0 -11542.336 -1821.763 48 0 -11584.722 0 -11584.722 -7462.9128 Loop time of 1.20373 on 1 procs for 48 steps with 3456 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11542.3363907 -11584.7107117 -11584.7221988 Force two-norm initial, final = 19.3467 0.235192 Force max component initial, final = 2.77342 0.0117688 Final line search alpha, max atom move = 1 0.0117688 Iterations, force evaluations = 48 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 98.63 Neigh | 0.0050762 | 0.0050762 | 0.0050762 | 0.0 | 0.42 Comm | 0.0054641 | 0.0054641 | 0.0054641 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005926 | | | 0.49 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10562 ave 10562 max 10562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240378 ave 240378 max 240378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240378 Ave neighs/atom = 69.5538 Neighbor list builds = 1 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.772 | 8.772 | 8.772 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -11584.722 0 -11584.722 -7462.9128 58197.373 53 0 -11585.657 0 -11585.657 -1514.5317 57752.224 Loop time of 0.122204 on 1 procs for 5 steps with 3456 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11584.7221988 -11585.6565482 -11585.6565828 Force two-norm initial, final = 343.731 0.327045 Force max component initial, final = 247.865 0.0697832 Final line search alpha, max atom move = 0.00120668 8.42061e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11966 | 0.11966 | 0.11966 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002063 | | | 1.69 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10520 ave 10520 max 10520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240468 ave 240468 max 240468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240468 Ave neighs/atom = 69.5799 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 = 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/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) = 8.403 | 8.403 | 8.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11585.657 0 -11585.657 -1514.5317 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 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 | | 1.907e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240594 ave 240594 max 240594 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 = 240594 Ave neighs/atom = 69.6163 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) = 8.403 | 8.403 | 8.403 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 -11585.657 -11585.657 59.712955 97.880642 9.8810557 -1514.5317 -1514.5317 -1.9287873 -4543.1038 1.4376079 2.5751381 2130.9919 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240594 ave 240594 max 240594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481188 ave 481188 max 481188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481188 Ave neighs/atom = 139.233 Neighbor list builds = 0 Dangerous builds = 0 3456 -11585.6565807496 eV 2.57513810600194 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01