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 -56.9327 0) to (34.8618 56.9327 8.8549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62287 5.50926 5.90327 Created 1491 atoms create_atoms CPU = 0.000731945 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62287 5.50926 5.90327 Created 1491 atoms create_atoms CPU = 0.000582933 secs 1491 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAfjVJg/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 28 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 30 atoms, new total = 2952 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 28 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) = 8.849 | 8.849 | 8.849 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10373.989 0 -10373.989 2425.7081 29 0 -10422.255 0 -10422.255 -7319.2235 Loop time of 0.850855 on 1 procs for 29 steps with 2952 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 = -10373.9887095 -10422.245909 -10422.2553055 Force two-norm initial, final = 57.4302 0.287283 Force max component initial, final = 10.3882 0.0295116 Final line search alpha, max atom move = 1 0.0295116 Iterations, force evaluations = 29 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83729 | 0.83729 | 0.83729 | 0.0 | 98.41 Neigh | 0.0071449 | 0.0071449 | 0.0071449 | 0.0 | 0.84 Comm | 0.0032716 | 0.0032716 | 0.0032716 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003152 | | | 0.37 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11561 ave 11561 max 11561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293527 ave 293527 max 293527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293527 Ave neighs/atom = 99.4333 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.849 | 8.849 | 8.849 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -10422.255 0 -10422.255 -7319.2235 35149.98 32 0 -10422.519 0 -10422.519 -1912.2897 35012.019 Loop time of 0.104085 on 1 procs for 3 steps with 2952 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10422.2553055 -10422.5095802 -10422.5190192 Force two-norm initial, final = 185.799 11.2813 Force max component initial, final = 153.143 11.15 Final line search alpha, max atom move = 3.1584e-05 0.000352162 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10248 | 0.10248 | 0.10248 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001272 | | | 1.22 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11561 ave 11561 max 11561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293922 ave 293922 max 293922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293922 Ave neighs/atom = 99.5671 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 28 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) = 8.48 | 8.48 | 8.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10422.519 0 -10422.519 -1912.2897 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11561 ave 11561 max 11561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294051 ave 294051 max 294051 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 = 294051 Ave neighs/atom = 99.6108 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) = 8.48 | 8.48 | 8.48 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 -10422.519 -10422.519 34.814865 113.86536 8.8320362 -1912.2897 -1912.2897 509.54624 -6169.2579 -77.157566 2.3144874 927.95211 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11561 ave 11561 max 11561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294051 ave 294051 max 294051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588102 ave 588102 max 588102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588102 Ave neighs/atom = 199.222 Neighbor list builds = 0 Dangerous builds = 0 2952 -10422.4401695171 eV 2.31448740286565 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01