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 -32.2582 0) to (13.967 32.2582 4.93807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65566 4.03192 4.93807 Created 204 atoms create_atoms CPU = 0.000223875 secs 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65566 4.03192 4.93807 Created 204 atoms create_atoms CPU = 9.799e-05 secs 204 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLbPpnw/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLbPpnw/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 = 4 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 24 atoms, new total = 384 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 = 4 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) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1640.2796 0 -1640.2796 2696.3781 9 0 -1641.3605 0 -1641.3605 1668.6811 Loop time of 0.142874 on 1 procs for 9 steps with 384 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1640.27958331 -1641.35978756 -1641.36054022 Force two-norm initial, final = 5.15672 0.0560007 Force max component initial, final = 0.790087 0.00729953 Final line search alpha, max atom move = 1 0.00729953 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14223 | 0.14223 | 0.14223 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000241 | | | 0.17 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25968 ave 25968 max 25968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 135.25 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9 0 -1641.3605 0 -1641.3605 1668.6811 4449.7003 11 0 -1641.3625 0 -1641.3625 1424.4045 4450.3867 Loop time of 0.0284128 on 1 procs for 2 steps with 384 atoms 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1641.36054022 -1641.36241591 -1641.36247287 Force two-norm initial, final = 5.14814 0.0588101 Force max component initial, final = 4.5095 0.0073784 Final line search alpha, max atom move = 0.000941874 6.94952e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028104 | 0.028104 | 0.028104 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002289 | | | 0.81 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25488 ave 25488 max 25488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50976 ave 50976 max 50976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50976 Ave neighs/atom = 132.75 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 = 4 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) = 10.1 | 10.1 | 10.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1641.3625 0 -1641.3625 1424.4045 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25488 ave 25488 max 25488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50976 ave 50976 max 50976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50976 Ave neighs/atom = 132.75 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) = 10.1 | 10.1 | 10.1 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 -1641.3625 -1641.3625 13.960648 64.516443 4.9410786 1424.4045 1424.4045 -0.29708957 4276.1684 -2.657902 2.4240816 125.89365 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25488 ave 25488 max 25488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50976 ave 50976 max 50976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50976 Ave neighs/atom = 132.75 Neighbor list builds = 0 Dangerous builds = 0 384 -1641.36247287001 eV 2.42408159664891 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00