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 -71.5412 0) to (41.302 71.5412 7.0148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.35415 6.42 7.0148 Created 1249 atoms create_atoms CPU = 0.000867844 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.35415 6.42 7.0148 Created 1249 atoms create_atoms CPU = 0.000738144 secs 1249 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcP0R74/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 35 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 21 atoms, new total = 2477 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 35 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) = 8.231 | 8.231 | 8.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8282.2255 0 -8282.2255 -788.10384 37 0 -8303.9119 0 -8303.9119 -3063.3981 Loop time of 0.61073 on 1 procs for 37 steps with 2477 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8282.22548211 -8303.90511127 -8303.91188155 Force two-norm initial, final = 17.9764 0.216582 Force max component initial, final = 3.00696 0.0642597 Final line search alpha, max atom move = 0.629174 0.0404305 Iterations, force evaluations = 37 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59889 | 0.59889 | 0.59889 | 0.0 | 98.06 Neigh | 0.00352 | 0.00352 | 0.00352 | 0.0 | 0.58 Comm | 0.0049529 | 0.0049529 | 0.0049529 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003365 | | | 0.55 Nlocal: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11550 ave 11550 max 11550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172722 ave 172722 max 172722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172722 Ave neighs/atom = 69.7303 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.231 | 8.231 | 8.231 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -8303.9119 0 -8303.9119 -3063.3981 41454.579 40 0 -8304.0683 0 -8304.0683 -133.46404 41299.588 Loop time of 0.0386569 on 1 procs for 3 steps with 2477 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8303.91188155 -8304.06597329 -8304.06831156 Force two-norm initial, final = 117.942 5.86108 Force max component initial, final = 94.4198 5.82875 Final line search alpha, max atom move = 8.70312e-05 0.000507283 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037568 | 0.037568 | 0.037568 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008178 | | | 2.12 Nlocal: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11488 ave 11488 max 11488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172764 ave 172764 max 172764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172764 Ave neighs/atom = 69.7473 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 35 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) = 7.861 | 7.861 | 7.861 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8304.0683 0 -8304.0683 -133.46404 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2477 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: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11537 ave 11537 max 11537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172817 ave 172817 max 172817 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 = 172817 Ave neighs/atom = 69.7687 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) = 7.861 | 7.861 | 7.861 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 -8304.0683 -8304.0683 41.246644 143.08244 6.9979491 -133.46404 -133.46404 225.81732 -648.37178 22.162338 2.5565125 1260.1103 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2477 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: 2477 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11537 ave 11537 max 11537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172817 ave 172817 max 172817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345634 ave 345634 max 345634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345634 Ave neighs/atom = 139.537 Neighbor list builds = 0 Dangerous builds = 0 2477 -8304.06831010847 eV 2.55651251099149 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00