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_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -50.301 0) to (16.7657 50.301 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93108 4.93108 4.06627 Created 206 atoms create_atoms CPU = 0.000167847 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93108 4.93108 4.06627 Created 206 atoms create_atoms CPU = 4.81606e-05 secs 206 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXja1Ydc/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXja1Ydc/AlCu.bop.table with DATE: 2015-07-06 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 6 33 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 5 atoms, new total = 407 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 6 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.886 | 7.886 | 7.886 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1355.2698 0 -1355.2698 -6723.0654 30 0 -1362.1094 0 -1362.1094 -7272.7934 Loop time of 1.51662 on 1 procs for 30 steps with 407 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1355.26978843 -1362.10827931 -1362.10944042 Force two-norm initial, final = 8.42951 0.07434 Force max component initial, final = 2.02809 0.0121095 Final line search alpha, max atom move = 1 0.0121095 Iterations, force evaluations = 30 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5132 | 1.5132 | 1.5132 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026813 | 0.0026813 | 0.0026813 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007553 | | | 0.05 Nlocal: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22012 ave 22012 max 22012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22012 Ave neighs/atom = 54.0835 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.907 | 7.907 | 7.907 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1362.1094 0 -1362.1094 -7272.7934 6858.4137 41 0 -1362.3384 0 -1362.3384 -1102.7716 6801.8481 Loop time of 0.360325 on 1 procs for 11 steps with 407 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 = -1362.10944042 -1362.3373633 -1362.33842504 Force two-norm initial, final = 47.1223 0.162482 Force max component initial, final = 45.2665 0.0393966 Final line search alpha, max atom move = 0.000516394 2.03442e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35844 | 0.35844 | 0.35844 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001316 | | | 0.37 Nlocal: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9202 ave 9202 max 9202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21996 ave 21996 max 21996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21996 Ave neighs/atom = 54.0442 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 6 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.414 | 7.414 | 7.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1362.3384 0 -1362.3384 -1102.7716 Loop time of 9.53674e-07 on 1 procs for 0 steps with 407 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: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22050 ave 22050 max 22050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22050 Ave neighs/atom = 54.1769 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) = 7.414 | 7.414 | 7.414 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 -1362.3384 -1362.3384 16.586765 100.60208 4.0762263 -1102.7716 -1102.7716 7.7748262 -3319.4546 3.3649825 2.2978562 278.0348 Loop time of 9.53674e-07 on 1 procs for 0 steps with 407 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: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11025 ave 11025 max 11025 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22050 ave 22050 max 22050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22050 Ave neighs/atom = 54.1769 Neighbor list builds = 0 Dangerous builds = 0 407 -1362.33842503639 eV 2.29785619305816 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02