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 -46.2982 0) to (32.7352 46.2982 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58894 6.21025 5.11238 Created 660 atoms create_atoms CPU = 0.000567198 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58894 6.21025 5.11238 Created 660 atoms create_atoms CPU = 0.000471115 secs 660 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX85bGrE/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 23 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 12 atoms, new total = 1308 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 23 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) = 7.828 | 7.828 | 7.828 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4571.8702 0 -4571.8702 15646.319 67 0 -4617.5444 0 -4617.5444 -189.75331 Loop time of 1.05774 on 1 procs for 67 steps with 1308 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4571.87016866 -4617.54047187 -4617.54442065 Force two-norm initial, final = 58.595 0.207188 Force max component initial, final = 11.1452 0.0402335 Final line search alpha, max atom move = 1 0.0402335 Iterations, force evaluations = 67 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 98.45 Neigh | 0.0054393 | 0.0054393 | 0.0054393 | 0.0 | 0.51 Comm | 0.0070086 | 0.0070086 | 0.0070086 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003982 | | | 0.38 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8536 ave 8536 max 8536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130316 ave 130316 max 130316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130316 Ave neighs/atom = 99.63 Neighbor list builds = 2 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.831 | 7.831 | 7.831 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -4617.5444 0 -4617.5444 -189.75331 15496.454 70 0 -4617.5671 0 -4617.5671 1382.7845 15478.833 Loop time of 0.0568681 on 1 procs for 3 steps with 1308 atoms 105.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4617.54442065 -4617.566753 -4617.56710705 Force two-norm initial, final = 28.8775 0.214754 Force max component initial, final = 28.2946 0.0410753 Final line search alpha, max atom move = 0.000209633 8.61073e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055561 | 0.055561 | 0.055561 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009751 | | | 1.71 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8551 ave 8551 max 8551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130272 ave 130272 max 130272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130272 Ave neighs/atom = 99.5963 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 23 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) = 7.462 | 7.462 | 7.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4617.5671 0 -4617.5671 1382.7845 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8551 ave 8551 max 8551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130316 ave 130316 max 130316 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 = 130316 Ave neighs/atom = 99.63 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) = 7.462 | 7.462 | 7.462 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 -4617.5671 -4617.5671 32.678855 92.596383 5.1153735 1382.7845 1382.7845 0.59505724 4149.8082 -2.0497147 2.3508815 629.66106 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8551 ave 8551 max 8551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130316 ave 130316 max 130316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260632 ave 260632 max 260632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260632 Ave neighs/atom = 199.26 Neighbor list builds = 0 Dangerous builds = 0 1308 -4617.53216958496 eV 2.35088145463044 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01