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 -37.5718 0) to (26.5647 37.5718 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 4.86995 5.11238 Created 440 atoms create_atoms CPU = 0.000332117 secs 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90327 4.86995 5.11238 Created 440 atoms create_atoms CPU = 0.000207901 secs 440 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwHTkKI/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 = 7 19 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 16 atoms, new total = 864 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 = 7 19 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) = 7.271 | 7.271 | 7.271 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2988.8645 0 -2988.8645 32094.242 38 0 -3046.3912 0 -3046.3912 6105.3282 Loop time of 0.324862 on 1 procs for 38 steps with 864 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2988.86447658 -3046.38958854 -3046.39121415 Force two-norm initial, final = 71.1172 0.120491 Force max component initial, final = 10.1049 0.0165366 Final line search alpha, max atom move = 1 0.0165366 Iterations, force evaluations = 38 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32071 | 0.32071 | 0.32071 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026464 | 0.0026464 | 0.0026464 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001506 | | | 0.46 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6355 ave 6355 max 6355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86488 ave 86488 max 86488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86488 Ave neighs/atom = 100.102 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.273 | 7.273 | 7.273 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -3046.3912 0 -3046.3912 6105.3282 10205.167 41 0 -3046.4594 0 -3046.4594 851.12576 10243.704 Loop time of 0.0222468 on 1 procs for 3 steps with 864 atoms 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3046.39121415 -3046.4591761 -3046.4594489 Force two-norm initial, final = 51.1048 0.872437 Force max component initial, final = 39.6705 0.854376 Final line search alpha, max atom move = 0.000344772 0.000294565 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021654 | 0.021654 | 0.021654 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004392 | | | 1.97 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6359 ave 6359 max 6359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86208 ave 86208 max 86208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86208 Ave neighs/atom = 99.7778 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 = 7 19 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) = 6.905 | 6.905 | 6.905 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3046.4594 0 -3046.4594 851.12576 Loop time of 9.53674e-07 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6359 ave 6359 max 6359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86128 ave 86128 max 86128 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 = 86128 Ave neighs/atom = 99.6852 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) = 6.905 | 6.905 | 6.905 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 -3046.4594 -3046.4594 26.622747 75.143575 5.1204993 851.12576 851.12576 15.878038 2671.3409 -133.84169 2.4072319 439.70406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6359 ave 6359 max 6359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86128 ave 86128 max 86128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172256 ave 172256 max 172256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172256 Ave neighs/atom = 199.37 Neighbor list builds = 0 Dangerous builds = 0 864 -3046.43637094173 eV 2.40723194844114 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00