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 -59.2098 0) to (29.6029 59.2098 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02691 5.02691 4.06627 Created 426 atoms create_atoms CPU = 0.00019908 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02691 5.02691 4.06627 Created 426 atoms create_atoms CPU = 8.01086e-05 secs 426 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXmSwi9Z/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXmSwi9Z/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 = 10 39 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 12 atoms, new total = 840 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 = 10 39 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) = 8.843 | 8.843 | 8.843 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2805.0135 0 -2805.0135 -9557.1456 27 0 -2812.1484 0 -2812.1484 -12030.296 Loop time of 2.26533 on 1 procs for 27 steps with 840 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 = -2805.01351251 -2812.14563761 -2812.14836407 Force two-norm initial, final = 6.44595 0.108464 Force max component initial, final = 1.41835 0.0133967 Final line search alpha, max atom move = 1 0.0133967 Iterations, force evaluations = 27 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2411 | 2.2411 | 2.2411 | 0.0 | 98.93 Neigh | 0.020582 | 0.020582 | 0.020582 | 0.0 | 0.91 Comm | 0.002728 | 0.002728 | 0.002728 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009682 | | | 0.04 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12341 ave 12341 max 12341 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: 45212 ave 45212 max 45212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45212 Ave neighs/atom = 53.8238 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.844 | 8.844 | 8.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -2812.1484 0 -2812.1484 -12030.296 14254.569 41 0 -2812.9453 0 -2812.9453 -2683.0075 14081.608 Loop time of 0.895591 on 1 procs for 14 steps with 840 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2812.14836407 -2812.9453159 -2812.94532551 Force two-norm initial, final = 139.717 0.484825 Force max component initial, final = 125.839 0.306753 Final line search alpha, max atom move = 0.0078227 0.00239964 Iterations, force evaluations = 14 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89218 | 0.89218 | 0.89218 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00245 | | | 0.27 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12383 ave 12383 max 12383 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: 45308 ave 45308 max 45308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45308 Ave neighs/atom = 53.9381 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 = 10 39 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) = 8.353 | 8.353 | 8.353 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2812.9453 0 -2812.9453 -2683.0075 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12460 ave 12460 max 12460 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: 45352 ave 45352 max 45352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45352 Ave neighs/atom = 53.9905 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) = 8.353 | 8.353 | 8.353 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 -2812.9453 -2812.9453 29.222911 118.41968 4.0691612 -2683.0075 -2683.0075 30.094847 -8114.0439 34.926603 2.3614266 488.30352 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12460 ave 12460 max 12460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45352 ave 45352 max 45352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45352 Ave neighs/atom = 53.9905 Neighbor list builds = 0 Dangerous builds = 0 840 -2812.94532551415 eV 2.36142662133849 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03