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 -43.8331 0) to (35.7867 43.8331 8.8549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11238 5.06872 5.90327 Created 1184 atoms create_atoms CPU = 0.00059104 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11238 5.06872 5.90327 Created 1184 atoms create_atoms CPU = 0.000466824 secs 1184 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXaZmDRU/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 = 9 22 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 48 atoms, new total = 2320 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 = 9 22 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) = 8.618 | 8.618 | 8.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8141.1348 0 -8141.1348 -1042.9552 43 0 -8174.0384 0 -8174.0384 -10907.519 Loop time of 1.21672 on 1 procs for 43 steps with 2320 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 = -8141.13480642 -8174.03094012 -8174.03836908 Force two-norm initial, final = 34.9374 0.251914 Force max component initial, final = 6.69635 0.0235162 Final line search alpha, max atom move = 1 0.0235162 Iterations, force evaluations = 43 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.204 | 1.204 | 1.204 | 0.0 | 98.96 Neigh | 0.003926 | 0.003926 | 0.003926 | 0.0 | 0.32 Comm | 0.0047028 | 0.0047028 | 0.0047028 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004058 | | | 0.33 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230360 ave 230360 max 230360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230360 Ave neighs/atom = 99.2931 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.619 | 8.619 | 8.619 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -8174.0384 0 -8174.0384 -10907.519 27780.35 48 0 -8174.6517 0 -8174.6517 -1620.0146 27591.657 Loop time of 0.134107 on 1 procs for 5 steps with 2320 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8174.03836908 -8174.65156681 -8174.65167711 Force two-norm initial, final = 254.387 0.383106 Force max component initial, final = 185.332 0.0804072 Final line search alpha, max atom move = 0.000687105 5.52482e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13186 | 0.13186 | 0.13186 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00178 | | | 1.33 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230152 ave 230152 max 230152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230152 Ave neighs/atom = 99.2034 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 = 9 22 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) = 8.25 | 8.25 | 8.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8174.6517 0 -8174.6517 -1620.0146 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230320 ave 230320 max 230320 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 = 230320 Ave neighs/atom = 99.2759 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) = 8.25 | 8.25 | 8.25 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 -8174.6517 -8174.6517 35.664075 87.666299 8.8249886 -1620.0146 -1620.0146 0.91990884 -4856.3106 -4.653267 2.3071115 1342.5458 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230320 ave 230320 max 230320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460640 ave 460640 max 460640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460640 Ave neighs/atom = 198.552 Neighbor list builds = 0 Dangerous builds = 0 2320 -8174.58970852478 eV 2.30711146100179 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01