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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -51.1982 0) to (25.5973 51.1982 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.09556 4.09556 3.62 Created 402 atoms create_atoms CPU = 0.000247002 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.09556 4.09556 3.62 Created 402 atoms create_atoms CPU = 0.000118017 secs 402 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXOB69r1/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXOB69r1/AlSiMgCuFe.meam with DATE: 2012-06-29 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 30 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 8 atoms, new total = 796 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 30 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.57 | 12.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2787.5991 0 -2787.5991 9748.2718 18 0 -2808.6958 0 -2808.6958 -2032.4678 Loop time of 0.455719 on 1 procs for 18 steps with 796 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2787.59908552 -2808.69339394 -2808.69582803 Force two-norm initial, final = 30.0983 0.133313 Force max component initial, final = 9.03392 0.0320143 Final line search alpha, max atom move = 1 0.0320143 Iterations, force evaluations = 18 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45414 | 0.45414 | 0.45414 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006309 | | | 0.14 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515 ave 5515 max 5515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52688 ave 52688 max 52688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105376 ave 105376 max 105376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105376 Ave neighs/atom = 132.382 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.57 | 12.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -2808.6958 0 -2808.6958 -2032.4678 9488.2565 21 0 -2808.7197 0 -2808.7197 -655.22917 9478.6428 Loop time of 0.0975149 on 1 procs for 3 steps with 796 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2808.69582803 -2808.71709092 -2808.71969118 Force two-norm initial, final = 19.5884 4.98132 Force max component initial, final = 19.0846 4.58667 Final line search alpha, max atom move = 0.000205508 0.000942598 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096869 | 0.096869 | 0.096869 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004854 | | | 0.50 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515 ave 5515 max 5515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52628 ave 52628 max 52628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105256 ave 105256 max 105256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105256 Ave neighs/atom = 132.231 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 30 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.44 | 11.44 | 11.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2808.7197 0 -2808.7197 -655.22917 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515 ave 5515 max 5515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52628 ave 52628 max 52628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105256 ave 105256 max 105256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105256 Ave neighs/atom = 132.231 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) = 11.44 | 11.44 | 11.44 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 -2808.7197 -2808.7197 25.632395 102.3963 3.6113759 -655.22917 -655.22917 -327.90223 -864.34672 -773.43856 2.3482832 201.52562 Loop time of 1.19209e-06 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515 ave 5515 max 5515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52628 ave 52628 max 52628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105256 ave 105256 max 105256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105256 Ave neighs/atom = 132.231 Neighbor list builds = 0 Dangerous builds = 0 796 -2808.71969118245 eV 2.34828318489387 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00