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 -43.7991 0) to (21.8975 43.7991 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.28561 5.28561 4.06627 Created 233 atoms create_atoms CPU = 0.000206947 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.28561 5.28561 4.06627 Created 233 atoms create_atoms CPU = 5.29289e-05 secs 233 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1wyFaT/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1wyFaT/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 = 8 29 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 6 atoms, new total = 460 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 = 8 29 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) = 7.89 | 7.89 | 7.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1533.0505 0 -1533.0505 -9212.4103 32 0 -1538.4474 0 -1538.4474 -10695.217 Loop time of 1.53302 on 1 procs for 32 steps with 460 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1533.05053762 -1538.4464466 -1538.44743077 Force two-norm initial, final = 6.31827 0.0709237 Force max component initial, final = 1.88994 0.0114911 Final line search alpha, max atom move = 1 0.0114911 Iterations, force evaluations = 32 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5157 | 1.5157 | 1.5157 | 0.0 | 98.87 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 0.92 Comm | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007334 | | | 0.05 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9154 ave 9154 max 9154 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: 24816 ave 24816 max 24816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24816 Ave neighs/atom = 53.9478 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.89 | 7.89 | 7.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -1538.4474 0 -1538.4474 -10695.217 7799.8582 44 0 -1538.7812 0 -1538.7812 -2331.7289 7715.1585 Loop time of 0.449479 on 1 procs for 12 steps with 460 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1538.44743077 -1538.78123035 -1538.78123937 Force two-norm initial, final = 68.366 0.237436 Force max component initial, final = 60.5666 0.0975872 Final line search alpha, max atom move = 0.00499897 0.000487836 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4473 | 0.4473 | 0.4473 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001555 | | | 0.35 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9168 ave 9168 max 9168 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: 24820 ave 24820 max 24820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24820 Ave neighs/atom = 53.9565 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 = 7 29 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) = 7.392 | 7.392 | 7.392 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1538.7812 0 -1538.7812 -2331.7289 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9168 ave 9168 max 9168 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: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 54.0783 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) = 7.392 | 7.392 | 7.392 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 -1538.7812 -1538.7812 21.656917 87.598253 4.0667996 -2331.7289 -2331.7289 19.416634 -7034.8716 20.268187 2.3486645 351.20927 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9168 ave 9168 max 9168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12438 ave 12438 max 12438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24876 ave 24876 max 24876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24876 Ave neighs/atom = 54.0783 Neighbor list builds = 0 Dangerous builds = 0 460 -1538.78123936647 eV 2.34866454011201 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02