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 -65.3083 0) to (32.6521 65.3083 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52106 4.52106 4.04999 Created 522 atoms create_atoms CPU = 0.000304937 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52106 4.52106 4.04999 Created 522 atoms create_atoms CPU = 0.000144958 secs 522 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWUGDrK/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 = 8 32 1 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 5 atoms, new total = 1039 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 = 8 32 1 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) = 7.323 | 7.323 | 7.323 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3456.8725 0 -3456.8725 5345.6192 36 0 -3483.465 0 -3483.465 1174.9442 Loop time of 0.275771 on 1 procs for 36 steps with 1039 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3456.87249797 -3483.46184864 -3483.46496024 Force two-norm initial, final = 18.3665 0.151044 Force max component initial, final = 3.69152 0.0335303 Final line search alpha, max atom move = 0.573772 0.0192387 Iterations, force evaluations = 36 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27064 | 0.27064 | 0.27064 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032909 | 0.0032909 | 0.0032909 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001839 | | | 0.67 Nlocal: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8652 ave 8652 max 8652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72655 ave 72655 max 72655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72655 Ave neighs/atom = 69.9278 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.323 | 7.323 | 7.323 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -3483.465 0 -3483.465 1174.9442 17272.835 38 0 -3483.474 0 -3483.474 305.9189 17291.721 Loop time of 0.0240791 on 1 procs for 2 steps with 1039 atoms 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3483.46496024 -3483.47241187 -3483.47395917 Force two-norm initial, final = 15.9508 0.153432 Force max component initial, final = 14.7542 0.0381408 Final line search alpha, max atom move = 0.000274721 1.04781e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023165 | 0.023165 | 0.023165 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006769 | | | 2.81 Nlocal: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8642 ave 8642 max 8642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72659 ave 72659 max 72659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72659 Ave neighs/atom = 69.9317 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 = 8 32 1 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) = 6.955 | 6.955 | 6.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3483.474 0 -3483.474 305.9189 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1039 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: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8642 ave 8642 max 8642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72653 ave 72653 max 72653 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 = 72653 Ave neighs/atom = 69.9259 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) = 6.955 | 6.955 | 6.955 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 -3483.474 -3483.474 32.694807 130.6165 4.049127 305.9189 305.9189 0.41411479 916.76685 0.57572929 2.5183068 270.11387 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1039 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: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8642 ave 8642 max 8642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72653 ave 72653 max 72653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145306 ave 145306 max 145306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145306 Ave neighs/atom = 139.852 Neighbor list builds = 0 Dangerous builds = 0 1039 -3483.47395856132 eV 2.51830680421629 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00