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 = 3.615 3.615 3.615 Created orthogonal box = (0 -58.7404 0) to (11.9896 58.7404 8.8549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44982 5.33971 5.90327 Created 530 atoms create_atoms CPU = 0.000380993 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44982 5.33971 5.90327 Created 530 atoms create_atoms CPU = 0.000306129 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUXSAlB/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 = 3 29 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 12 atoms, new total = 1048 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 = 3 29 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) = 7.911 | 7.911 | 7.911 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3677.1374 0 -3677.1374 4589.0856 59 0 -3698.4767 0 -3698.4767 -5609.3664 Loop time of 0.767814 on 1 procs for 59 steps with 1048 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 = -3677.13741784 -3698.47374119 -3698.47672223 Force two-norm initial, final = 39.4981 0.197481 Force max component initial, final = 11.4662 0.0434102 Final line search alpha, max atom move = 1 0.0434102 Iterations, force evaluations = 59 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76028 | 0.76028 | 0.76028 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046473 | 0.0046473 | 0.0046473 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002888 | | | 0.38 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104058 ave 104058 max 104058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104058 Ave neighs/atom = 99.292 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.913 | 7.913 | 7.913 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -3698.4767 0 -3698.4767 -5609.3664 12472.549 62 0 -3698.5538 0 -3698.5538 -714.20592 12428.212 Loop time of 0.040241 on 1 procs for 3 steps with 1048 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3698.47672223 -3698.55329236 -3698.5537774 Force two-norm initial, final = 60.6908 0.210679 Force max component initial, final = 44.6625 0.0559682 Final line search alpha, max atom move = 0.000480732 2.69057e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039367 | 0.039367 | 0.039367 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006435 | | | 1.60 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7493 ave 7493 max 7493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104272 ave 104272 max 104272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104272 Ave neighs/atom = 99.4962 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 = 3 29 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) = 7.545 | 7.545 | 7.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3698.5538 0 -3698.5538 -714.20592 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1048 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 | | 1.192e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7493 ave 7493 max 7493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104288 ave 104288 max 104288 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 = 104288 Ave neighs/atom = 99.5115 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) = 7.545 | 7.545 | 7.545 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 -3698.5538 -3698.5538 11.963867 117.4808 8.8424008 -714.20592 -714.20592 0.78921514 -2141.9969 -1.4101133 2.2834865 419.87116 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7493 ave 7493 max 7493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104288 ave 104288 max 104288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208576 ave 208576 max 208576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208576 Ave neighs/atom = 199.023 Neighbor list builds = 0 Dangerous builds = 0 1048 -3698.52578469102 eV 2.28348649188939 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00