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 -66.5718 0) to (47.0705 66.5718 5.75057) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.02544 6.45806 5.75057 Created 1079 atoms create_atoms CPU = 0.000904799 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.02544 6.45806 5.75057 Created 1079 atoms create_atoms CPU = 0.000747919 secs 1079 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvUdmRo/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvUdmRo/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 43 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 15 atoms, new total = 2143 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 43 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) = 14.63 | 14.63 | 14.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7154.4346 0 -7154.4346 -8330.5949 20 0 -7183.5678 0 -7183.5678 -8939.5065 Loop time of 4.81876 on 1 procs for 20 steps with 2143 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7154.43459136 -7183.56105215 -7183.56782327 Force two-norm initial, final = 18.1977 0.178509 Force max component initial, final = 2.13924 0.0231911 Final line search alpha, max atom move = 1 0.0231911 Iterations, force evaluations = 20 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.767 | 4.767 | 4.767 | 0.0 | 98.93 Neigh | 0.045774 | 0.045774 | 0.045774 | 0.0 | 0.95 Comm | 0.0042102 | 0.0042102 | 0.0042102 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001786 | | | 0.04 Nlocal: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18492 ave 18492 max 18492 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: 116046 ave 116046 max 116046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116046 Ave neighs/atom = 54.1512 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.63 | 14.63 | 14.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -7183.5678 0 -7183.5678 -8939.5065 36039.579 26 0 -7184.5867 0 -7184.5867 -999.10364 35675.396 Loop time of 1.2972 on 1 procs for 6 steps with 2143 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7183.56782327 -7184.58084558 -7184.58671935 Force two-norm initial, final = 283.348 3.8733 Force max component initial, final = 208.452 3.38029 Final line search alpha, max atom move = 5.39514e-05 0.000182371 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2936 | 1.2936 | 1.2936 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002643 | | | 0.20 Nlocal: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18492 ave 18492 max 18492 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: 115970 ave 115970 max 115970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115970 Ave neighs/atom = 54.1157 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 43 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) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7184.5867 0 -7184.5867 -999.10364 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2143 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: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18492 ave 18492 max 18492 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: 116118 ave 116118 max 116118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116118 Ave neighs/atom = 54.1848 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) = 13.26 | 13.26 | 13.26 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 -7184.5867 -7184.5867 46.851866 133.14353 5.7190233 -999.10364 -999.10364 151.10339 -3064.7229 -83.691386 2.5346315 998.48721 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2143 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 | | 1.907e-06 | | |100.00 Nlocal: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18492 ave 18492 max 18492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58059 ave 58059 max 58059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116118 ave 116118 max 116118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116118 Ave neighs/atom = 54.1848 Neighbor list builds = 0 Dangerous builds = 0 2143 -7184.58671935336 eV 2.53463154055751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06