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 -38.4316 0) to (38.428 38.4316 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 453 atoms create_atoms CPU = 0.000329971 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 453 atoms create_atoms CPU = 0.000149965 secs 453 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqOy50t/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 = 10 19 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 6 atoms, new total = 900 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 = 10 19 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) = 7.265 | 7.265 | 7.265 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3124.1553 0 -3124.1553 22427.113 70 0 -3178.3282 0 -3178.3282 -3111.951 Loop time of 0.699888 on 1 procs for 70 steps with 900 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 = -3124.15532213 -3178.32575233 -3178.32822122 Force two-norm initial, final = 43.9193 0.165511 Force max component initial, final = 11.0292 0.0428534 Final line search alpha, max atom move = 1 0.0428534 Iterations, force evaluations = 70 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68925 | 0.68925 | 0.68925 | 0.0 | 98.48 Neigh | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.30 Comm | 0.0055971 | 0.0055971 | 0.0055971 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002928 | | | 0.42 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7693 ave 7693 max 7693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89156 ave 89156 max 89156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89156 Ave neighs/atom = 99.0622 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -3178.3282 0 -3178.3282 -3111.951 10677.605 72 0 -3178.3469 0 -3178.3469 -671.67517 10658.847 Loop time of 0.0247631 on 1 procs for 2 steps with 900 atoms 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3178.32822122 -3178.34414207 -3178.34690973 Force two-norm initial, final = 25.6005 5.00499 Force max component initial, final = 23.5159 4.32462 Final line search alpha, max atom move = 0.000189744 0.000820572 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024152 | 0.024152 | 0.024152 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000443 | | | 1.79 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89541 ave 89541 max 89541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89541 Ave neighs/atom = 99.49 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 = 10 19 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) = 6.896 | 6.896 | 6.896 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3178.3469 0 -3178.3469 -671.67517 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7715 ave 7715 max 7715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89564 ave 89564 max 89564 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 = 89564 Ave neighs/atom = 99.5156 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) = 6.896 | 6.896 | 6.896 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 -3178.3469 -3178.3469 38.359508 76.863165 3.6150887 -671.67517 -671.67517 377.18366 -3042.2779 650.06872 2.3116418 146.06514 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7715 ave 7715 max 7715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89564 ave 89564 max 89564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179128 ave 179128 max 179128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179128 Ave neighs/atom = 199.031 Neighbor list builds = 0 Dangerous builds = 0 900 -3178.32287018942 eV 2.3116418280498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00