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 -42.1938 0) to (34.4488 42.1938 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.24711 4.04571 4.65566 Created 877 atoms create_atoms CPU = 0.000311136 secs 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.24711 4.04571 4.65566 Created 877 atoms create_atoms CPU = 0.000202894 secs 877 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXyVSZLH/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXyVSZLH/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 = 10 25 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 19 atoms, new total = 1735 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 = 10 25 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) = 16.09 | 16.09 | 16.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7136.1667 0 -7136.1667 52496.576 55 0 -7396.4057 0 -7396.4057 -9093.7423 Loop time of 3.05477 on 1 procs for 55 steps with 1735 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 = -7136.16667959 -7396.39899176 -7396.40572057 Force two-norm initial, final = 468.99 0.311099 Force max component initial, final = 121.829 0.0892009 Final line search alpha, max atom move = 1 0.0892009 Iterations, force evaluations = 55 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0419 | 3.0419 | 3.0419 | 0.0 | 99.58 Neigh | 0.0053141 | 0.0053141 | 0.0053141 | 0.0 | 0.17 Comm | 0.0039046 | 0.0039046 | 0.0039046 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003684 | | | 0.12 Nlocal: 1735 ave 1735 max 1735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6791 ave 6791 max 6791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111240 ave 111240 max 111240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222480 ave 222480 max 222480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222480 Ave neighs/atom = 128.231 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.09 | 16.09 | 16.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -7396.4057 0 -7396.4057 -9093.7423 20301.335 59 0 -7396.7858 0 -7396.7858 105.31247 20188.875 Loop time of 0.170284 on 1 procs for 4 steps with 1735 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7396.40572057 -7396.78572092 -7396.78582332 Force two-norm initial, final = 192.673 0.391451 Force max component initial, final = 143.439 0.0936153 Final line search alpha, max atom move = 0.00062753 5.87464e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1693 | 0.1693 | 0.1693 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000761 | | | 0.45 Nlocal: 1735 ave 1735 max 1735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6791 ave 6791 max 6791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111551 ave 111551 max 111551 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223102 ave 223102 max 223102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223102 Ave neighs/atom = 128.589 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 = 10 25 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) = 14.96 | 14.96 | 14.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7396.7858 0 -7396.7858 105.31247 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1735 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 | | 1.907e-06 | | |100.00 Nlocal: 1735 ave 1735 max 1735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112920 ave 112920 max 112920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225840 ave 225840 max 225840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225840 Ave neighs/atom = 130.167 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) = 14.96 | 14.96 | 14.96 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 -7396.7858 -7396.7858 34.354883 84.387563 6.9637825 105.31247 105.31247 1.5907336 320.88127 -6.5345892 2.3157258 1385.2652 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1735 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: 1735 ave 1735 max 1735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112920 ave 112920 max 112920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225840 ave 225840 max 225840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225840 Ave neighs/atom = 130.167 Neighbor list builds = 0 Dangerous builds = 0 1735 -7396.78582331572 eV 2.31572578669802 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03