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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -58.5638 0) to (20.7041 58.5638 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64658 6.21093 5.09701 Created 530 atoms create_atoms CPU = 0.000373125 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64658 6.21093 5.09701 Created 530 atoms create_atoms CPU = 0.000254869 secs 530 atoms in group lower Displacing atoms ... 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 37 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 12 atoms, new total = 1048 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 37 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) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4325.0586 0 -4325.0586 12662.66 673 0 -4440.6275 0 -4440.6275 -16410.777 Loop time of 16.8699 on 1 procs for 673 steps with 1048 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4325.05856077 -4440.6232569 -4440.62751497 Force two-norm initial, final = 85.7034 0.276059 Force max component initial, final = 28.4229 0.0623729 Final line search alpha, max atom move = 1 0.0623729 Iterations, force evaluations = 673 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.75 | 16.75 | 16.75 | 0.0 | 99.29 Neigh | 0.036726 | 0.036726 | 0.036726 | 0.0 | 0.22 Comm | 0.049403 | 0.049403 | 0.049403 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0335 | | | 0.20 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53337 ave 53337 max 53337 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106674 ave 106674 max 106674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106674 Ave neighs/atom = 101.788 Neighbor list builds = 11 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 : 673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.03 | 13.03 | 13.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 673 0 -4440.6275 0 -4440.6275 -16410.777 12360.371 702 0 -4449.4746 0 -4449.4746 3652.5077 12184.925 Loop time of 0.379519 on 1 procs for 29 steps with 1048 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4440.62751497 -4449.47437362 -4449.47460697 Force two-norm initial, final = 566.525 3.60367 Force max component initial, final = 548.61 2.55862 Final line search alpha, max atom move = 0.00338471 0.0086602 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37468 | 0.37468 | 0.37468 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003804 | | | 1.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53530 ave 53530 max 53530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107060 ave 107060 max 107060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107060 Ave neighs/atom = 102.156 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 37 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) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4449.4746 0 -4449.4746 3652.5077 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5768 ave 5768 max 5768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54791 ave 54791 max 54791 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109582 ave 109582 max 109582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109582 Ave neighs/atom = 104.563 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) = 11.93 | 11.93 | 11.93 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 -4449.4746 -4449.4746 20.992266 117.12753 4.955695 3652.5077 3652.5077 -301.01977 11585.644 -327.10149 2.2980219 4116.5114 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5768 ave 5768 max 5768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54791 ave 54791 max 54791 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109582 ave 109582 max 109582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109582 Ave neighs/atom = 104.563 Neighbor list builds = 0 Dangerous builds = 0 1048 -4449.47460696975 eV 2.29802185627437 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17