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 = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -58.3948 0) to (20.6444 58.3948 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63029 4.42357 5.0823 Created 530 atoms create_atoms CPU = 0.000363111 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63029 4.42357 5.0823 Created 530 atoms create_atoms CPU = 0.000238895 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXG6UMla/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXG6UMla/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 = 6 34 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 4 atoms, new total = 1056 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 = 6 34 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) = 13.47 | 13.47 | 13.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4347.8614 0 -4347.8614 78318.692 54 0 -4499.8173 0 -4499.8173 4356.3814 Loop time of 2.22961 on 1 procs for 54 steps with 1056 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 = -4347.86140971 -4499.81356676 -4499.81726188 Force two-norm initial, final = 193.858 0.217566 Force max component initial, final = 47.7127 0.0394842 Final line search alpha, max atom move = 1 0.0394842 Iterations, force evaluations = 54 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2186 | 2.2186 | 2.2186 | 0.0 | 99.51 Neigh | 0.0037708 | 0.0037708 | 0.0037708 | 0.0 | 0.17 Comm | 0.0043945 | 0.0043945 | 0.0043945 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00287 | | | 0.13 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6337 ave 6337 max 6337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70214 ave 70214 max 70214 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140428 ave 140428 max 140428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140428 Ave neighs/atom = 132.981 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.47 | 13.47 | 13.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -4499.8173 0 -4499.8173 4356.3814 12253.684 57 0 -4499.8971 0 -4499.8971 -1229.8159 12295.706 Loop time of 0.151895 on 1 procs for 3 steps with 1056 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4499.81726188 -4499.89707958 -4499.89713872 Force two-norm initial, final = 65.785 0.245689 Force max component initial, final = 49.3 0.0518669 Final line search alpha, max atom move = 0.00112865 5.85397e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15088 | 0.15088 | 0.15088 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007851 | | | 0.52 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6351 ave 6351 max 6351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70288 ave 70288 max 70288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140576 ave 140576 max 140576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140576 Ave neighs/atom = 133.121 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 = 6 34 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) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4499.8971 0 -4499.8971 -1229.8159 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6351 ave 6351 max 6351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70276 ave 70276 max 70276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140552 ave 140552 max 140552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140552 Ave neighs/atom = 133.098 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) = 12.35 | 12.35 | 12.35 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 -4499.8971 -4499.8971 20.683834 116.78956 5.0900073 -1229.8159 -1229.8159 -5.9192327 -3686.5802 3.0515985 2.3698332 261.73207 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6351 ave 6351 max 6351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70276 ave 70276 max 70276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140552 ave 140552 max 140552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140552 Ave neighs/atom = 133.098 Neighbor list builds = 0 Dangerous builds = 0 1056 -4499.89713872429 eV 2.36983320105816 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02