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 = 2.851 2.851 2.851 Created orthogonal box = (0 -28.5128 0) to (14.255 28.5128 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9914 3.9914 2.851 Created 101 atoms create_atoms CPU = 0.000176907 secs 101 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9914 3.9914 2.851 Created 101 atoms create_atoms CPU = 4.29153e-05 secs 101 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXOPhMvk/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXOPhMvk/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 = 5 17 1 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 = 198 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 = 5 17 1 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -825.56723 0 -825.56723 41769.982 43 0 -843.4959 0 -843.4959 -7529.4661 Loop time of 0.339234 on 1 procs for 43 steps with 198 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 = -825.567227366 -843.495242209 -843.495900737 Force two-norm initial, final = 64.4158 0.0857955 Force max component initial, final = 24.1264 0.0353868 Final line search alpha, max atom move = 1 0.0353868 Iterations, force evaluations = 43 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33636 | 0.33636 | 0.33636 | 0.0 | 99.15 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.24 Comm | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007088 | | | 0.21 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467 ave 2467 max 2467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12649 ave 12649 max 12649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25298 ave 25298 max 25298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25298 Ave neighs/atom = 127.768 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -843.4959 0 -843.4959 -7529.4661 2317.5791 53 0 -843.60007 0 -843.60007 3871.811 2301.7185 Loop time of 0.0511451 on 1 procs for 10 steps with 198 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -843.495900737 -843.600016465 -843.600067386 Force two-norm initial, final = 26.1595 0.375068 Force max component initial, final = 24.7571 0.305296 Final line search alpha, max atom move = 0.00663885 0.00202682 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050413 | 0.050413 | 0.050413 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005569 | | | 1.09 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467 ave 2467 max 2467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12738 ave 12738 max 12738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25476 ave 25476 max 25476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25476 Ave neighs/atom = 128.667 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 = 5 17 1 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) = 9.328 | 9.328 | 9.328 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -843.60007 0 -843.60007 3871.811 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467 ave 2467 max 2467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12793 ave 12793 max 12793 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25586 ave 25586 max 25586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25586 Ave neighs/atom = 129.222 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) = 9.328 | 9.328 | 9.328 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 -843.60007 -843.60007 14.288197 57.02568 2.8249079 3871.811 3871.811 -213.00522 11821.123 7.315587 2.3655485 177.06161 Loop time of 1.19209e-06 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467 ave 2467 max 2467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12793 ave 12793 max 12793 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25586 ave 25586 max 25586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25586 Ave neighs/atom = 129.222 Neighbor list builds = 0 Dangerous builds = 0 198 -843.600067385582 eV 2.36554848095142 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00