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 -81.5325 0) to (47.0705 81.5325 7.04298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3229 6.48983 7.04298 Created 1610 atoms create_atoms CPU = 0.00112891 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3229 6.48983 7.04298 Created 1610 atoms create_atoms CPU = 0.000989914 secs 1610 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9i0ijm/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9i0ijm/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 = 16 53 3 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 30 atoms, new total = 3190 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 = 16 53 3 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) = 15.77 | 15.77 | 15.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10666.288 0 -10666.288 -11932.003 67 0 -10688.883 0 -10688.883 -15203.677 Loop time of 24.4826 on 1 procs for 67 steps with 3190 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10666.28759 -10688.8735167 -10688.883228 Force two-norm initial, final = 9.89478 0.218141 Force max component initial, final = 1.32203 0.0171312 Final line search alpha, max atom move = 1 0.0171312 Iterations, force evaluations = 67 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.401 | 24.401 | 24.401 | 0.0 | 99.67 Neigh | 0.056114 | 0.056114 | 0.056114 | 0.0 | 0.23 Comm | 0.017036 | 0.017036 | 0.017036 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008681 | | | 0.04 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23227 ave 23227 max 23227 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: 172832 ave 172832 max 172832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172832 Ave neighs/atom = 54.1793 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.17 | 16.17 | 16.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -10688.883 0 -10688.883 -15203.677 54058.763 76 0 -10692.676 0 -10692.676 -2860.5996 53195.369 Loop time of 2.30924 on 1 procs for 9 steps with 3190 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10688.883228 -10692.6761028 -10692.6764181 Force two-norm initial, final = 665.523 0.585104 Force max component initial, final = 471.831 0.36022 Final line search alpha, max atom move = 0.000209549 7.54835e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3033 | 2.3033 | 2.3033 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004521 | | | 0.20 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23253 ave 23253 max 23253 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: 172868 ave 172868 max 172868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172868 Ave neighs/atom = 54.1906 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 = 16 53 3 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) = 14.8 | 14.8 | 14.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10692.676 0 -10692.676 -2860.5996 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23338 ave 23338 max 23338 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: 173072 ave 173072 max 173072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173072 Ave neighs/atom = 54.2545 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) = 14.8 | 14.8 | 14.8 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 -10692.676 -10692.676 46.690098 163.06502 6.9869594 -2860.5996 -2860.5996 -8.0227487 -8584.5392 10.763047 2.4123687 1277.3775 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3190 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 | | 2.146e-06 | | |100.00 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23338 ave 23338 max 23338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86536 ave 86536 max 86536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173072 ave 173072 max 173072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173072 Ave neighs/atom = 54.2545 Neighbor list builds = 0 Dangerous builds = 0 3190 -10692.6764181297 eV 2.41236867966005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27