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 -33.0055 0) to (23.3364 33.0055 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52796 4.92578 4.03192 Created 269 atoms create_atoms CPU = 0.000259876 secs 269 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52796 4.92578 4.03192 Created 269 atoms create_atoms CPU = 0.00011301 secs 269 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9VomOr/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9VomOr/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 = 7 19 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 6 atoms, new total = 532 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 = 7 19 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) = 11.45 | 11.45 | 11.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2200.1555 0 -2200.1555 57182.018 45 0 -2266.152 0 -2266.152 -2320.1408 Loop time of 0.862508 on 1 procs for 45 steps with 532 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2200.15547111 -2266.15018535 -2266.15199431 Force two-norm initial, final = 144.937 0.150031 Force max component initial, final = 42.5953 0.0281794 Final line search alpha, max atom move = 1 0.0281794 Iterations, force evaluations = 45 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85925 | 0.85925 | 0.85925 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001351 | | | 0.16 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35638 ave 35638 max 35638 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71276 ave 71276 max 71276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71276 Ave neighs/atom = 133.977 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.45 | 11.45 | 11.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -2266.152 0 -2266.152 -2320.1408 6211.0275 48 0 -2266.1661 0 -2266.1661 -432.68655 6204.1399 Loop time of 0.0470619 on 1 procs for 3 steps with 532 atoms 106.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2266.15199431 -2266.16610345 -2266.16611332 Force two-norm initial, final = 17.1251 0.186267 Force max component initial, final = 17.1017 0.0465922 Final line search alpha, max atom move = 0.00240585 0.000112094 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04663 | 0.04663 | 0.04663 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003228 | | | 0.69 Nlocal: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3592 ave 3592 max 3592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34054 ave 34054 max 34054 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68108 ave 68108 max 68108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68108 Ave neighs/atom = 128.023 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 = 7 19 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) = 10.33 | 10.33 | 10.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2266.1661 0 -2266.1661 -432.68655 Loop time of 9.53674e-07 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3592 ave 3592 max 3592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34195 ave 34195 max 34195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68390 ave 68390 max 68390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68390 Ave neighs/atom = 128.553 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) = 10.33 | 10.33 | 10.33 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 -2266.1661 -2266.1661 23.29741 66.011098 4.0341959 -432.68655 -432.68655 -11.184558 -1274.8362 -12.03891 2.2931604 492.76242 Loop time of 9.53674e-07 on 1 procs for 0 steps with 532 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: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3592 ave 3592 max 3592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34195 ave 34195 max 34195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68390 ave 68390 max 68390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68390 Ave neighs/atom = 128.553 Neighbor list builds = 0 Dangerous builds = 0 532 -2266.16611332382 eV 2.29316037839342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01