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 = 4.05 4.05 4.05 Created orthogonal box = (0 -41.3061 0) to (20.651 41.3061 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76562 4.76562 4.05 Created 210 atoms create_atoms CPU = 0.000176191 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76562 4.76562 4.05 Created 210 atoms create_atoms CPU = 4.41074e-05 secs 210 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXzNobsV/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXzNobsV/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 24 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 = 412 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 24 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) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1366.5621 0 -1366.5621 3756.1311 19 0 -1374.9577 0 -1374.9577 -3193.0142 Loop time of 0.233405 on 1 procs for 19 steps with 412 atoms 102.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1366.56212507 -1374.95652222 -1374.95771788 Force two-norm initial, final = 11.9803 0.0955821 Force max component initial, final = 3.80526 0.0122852 Final line search alpha, max atom move = 1 0.0122852 Iterations, force evaluations = 19 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23231 | 0.23231 | 0.23231 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004277 | | | 0.18 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16028 ave 16028 max 16028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32056 ave 32056 max 32056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32056 Ave neighs/atom = 77.8058 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -1374.9577 0 -1374.9577 -3193.0142 6909.4062 24 0 -1374.9944 0 -1374.9944 -153.57691 6881.9412 Loop time of 0.0413389 on 1 procs for 5 steps with 412 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1374.95771788 -1374.9942544 -1374.99436753 Force two-norm initial, final = 21.2918 0.160235 Force max component initial, final = 18.5763 0.110906 Final line search alpha, max atom move = 0.00079719 8.84128e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04086 | 0.04086 | 0.04086 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003645 | | | 0.88 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16276 ave 16276 max 16276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32552 ave 32552 max 32552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32552 Ave neighs/atom = 79.0097 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 24 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) = 9.681 | 9.681 | 9.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1374.9944 0 -1374.9944 -153.57691 Loop time of 1.19209e-06 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16348 ave 16348 max 16348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32696 ave 32696 max 32696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32696 Ave neighs/atom = 79.3592 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) = 9.681 | 9.681 | 9.681 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 -1374.9944 -1374.9944 20.64887 82.612199 4.0343213 -153.57691 -153.57691 25.817099 -483.04838 -3.4994458 2.5590892 230.37187 Loop time of 1.19209e-06 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16348 ave 16348 max 16348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32696 ave 32696 max 32696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32696 Ave neighs/atom = 79.3592 Neighbor list builds = 0 Dangerous builds = 0 412 -1374.99436753337 eV 2.55908920950967 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00