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 = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -46.8861 0) to (33.1506 46.8861 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.43221 6.99732 5.72756 Created 538 atoms create_atoms CPU = 0.00048995 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.43221 6.99732 5.72756 Created 538 atoms create_atoms CPU = 0.00035882 secs 538 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXU21XpM/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 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 = 1064 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 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) = 7.31 | 7.31 | 7.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3549.124 0 -3549.124 2009.8812 57 0 -3568.2494 0 -3568.2494 -3986.3057 Loop time of 0.420286 on 1 procs for 57 steps with 1064 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 = -3549.12402411 -3568.24583528 -3568.24937012 Force two-norm initial, final = 17.5663 0.142668 Force max component initial, final = 4.90498 0.0180147 Final line search alpha, max atom move = 1 0.0180147 Iterations, force evaluations = 57 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41012 | 0.41012 | 0.41012 | 0.0 | 97.58 Neigh | 0.003767 | 0.003767 | 0.003767 | 0.0 | 0.90 Comm | 0.0038028 | 0.0038028 | 0.0038028 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002595 | | | 0.62 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74276 ave 74276 max 74276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74276 Ave neighs/atom = 69.8083 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.31 | 7.31 | 7.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -3568.2494 0 -3568.2494 -3986.3057 17804.74 61 0 -3568.3535 0 -3568.3535 -467.33627 17724.614 Loop time of 0.0307178 on 1 procs for 4 steps with 1064 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.24937012 -3568.35267936 -3568.35353086 Force two-norm initial, final = 63.1614 0.147898 Force max component initial, final = 49.4706 0.0178979 Final line search alpha, max atom move = 0.000356045 6.37247e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029719 | 0.029719 | 0.029719 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007701 | | | 2.51 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74318 ave 74318 max 74318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74318 Ave neighs/atom = 69.8477 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) = 6.941 | 6.941 | 6.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3568.3535 0 -3568.3535 -467.33627 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1064 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 | | 1.192e-06 | | |100.00 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74386 ave 74386 max 74386 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 = 74386 Ave neighs/atom = 69.9117 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) = 6.941 | 6.941 | 6.941 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 -3568.3535 -3568.3535 33.049591 93.772254 5.7192138 -467.33627 -467.33627 0.51547274 -1402.1869 -0.33737347 2.65118 624.14512 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1064 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: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74386 ave 74386 max 74386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148772 ave 148772 max 148772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148772 Ave neighs/atom = 139.823 Neighbor list builds = 0 Dangerous builds = 0 1064 -3568.35353022985 eV 2.65117996112839 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00