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 -62.6172 0) to (25.5619 62.6172 8.8549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13486 5.42651 5.90327 Created 1206 atoms create_atoms CPU = 0.000445843 secs 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13486 5.42651 5.90327 Created 1206 atoms create_atoms CPU = 0.000332117 secs 1206 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXntrFXz/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 31 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 28 atoms, new total = 2384 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 31 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) = 8.713 | 8.713 | 8.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8389.9373 0 -8389.9373 2151.3925 28 0 -8421.2683 0 -8421.2683 -6562.7519 Loop time of 0.71434 on 1 procs for 28 steps with 2384 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8389.93729906 -8421.26043154 -8421.26834335 Force two-norm initial, final = 33.8865 0.264273 Force max component initial, final = 5.49062 0.039026 Final line search alpha, max atom move = 1 0.039026 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7047 | 0.7047 | 0.7047 | 0.0 | 98.65 Neigh | 0.0040119 | 0.0040119 | 0.0040119 | 0.0 | 0.56 Comm | 0.0030375 | 0.0030375 | 0.0030375 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002589 | | | 0.36 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10602 ave 10602 max 10602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237219 ave 237219 max 237219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237219 Ave neighs/atom = 99.5046 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.713 | 8.713 | 8.713 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -8421.2683 0 -8421.2683 -6562.7519 28346.595 31 0 -8421.486 0 -8421.486 -1064.4277 28233.571 Loop time of 0.079221 on 1 procs for 3 steps with 2384 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8421.26834335 -8421.48395077 -8421.48599666 Force two-norm initial, final = 154.718 4.54208 Force max component initial, final = 116.958 4.46227 Final line search alpha, max atom move = 7.51089e-05 0.000335156 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077788 | 0.077788 | 0.077788 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001136 | | | 1.43 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237069 ave 237069 max 237069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237069 Ave neighs/atom = 99.4417 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 31 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) = 8.345 | 8.345 | 8.345 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8421.486 0 -8421.486 -1064.4277 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237252 ave 237252 max 237252 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 = 237252 Ave neighs/atom = 99.5185 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) = 8.345 | 8.345 | 8.345 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 -8421.486 -8421.486 25.51861 125.23447 8.8345597 -1064.4277 -1064.4277 252.79233 -3400.6835 -45.39187 2.4011871 879.14678 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237252 ave 237252 max 237252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474504 ave 474504 max 474504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474504 Ave neighs/atom = 199.037 Neighbor list builds = 0 Dangerous builds = 0 2384 -8421.42231859404 eV 2.40118711952553 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00