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 = 2.851 2.851 2.851 Created orthogonal box = (0 -51.3208 0) to (36.2873 51.3208 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9279 4.75166 4.03192 Created 650 atoms create_atoms CPU = 0.000591993 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9279 4.75166 4.03192 Created 650 atoms create_atoms CPU = 0.000468969 secs 650 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 = 12 32 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 4 atoms, new total = 1296 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 = 12 32 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) = 13.55 | 13.55 | 13.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5261.9107 0 -5261.9107 88081.559 41 0 -5531.3939 0 -5531.3939 4705.0992 Loop time of 0.832942 on 1 procs for 41 steps with 1296 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5261.91070084 -5531.38842576 -5531.39390645 Force two-norm initial, final = 446.585 0.302979 Force max component initial, final = 112.819 0.0604109 Final line search alpha, max atom move = 0.6274 0.0379018 Iterations, force evaluations = 41 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82454 | 0.82454 | 0.82454 | 0.0 | 98.99 Neigh | 0.0031881 | 0.0031881 | 0.0031881 | 0.0 | 0.38 Comm | 0.0030804 | 0.0030804 | 0.0030804 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002138 | | | 0.26 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7647 ave 7647 max 7647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71568 ave 71568 max 71568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143136 ave 143136 max 143136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143136 Ave neighs/atom = 110.444 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.56 | 13.56 | 13.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -5531.3939 0 -5531.3939 4705.0992 15017.229 44 0 -5531.4729 0 -5531.4729 1791.9627 15042.646 Loop time of 0.048563 on 1 procs for 3 steps with 1296 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5531.39390645 -5531.46927736 -5531.4729426 Force two-norm initial, final = 68.3147 1.33233 Force max component initial, final = 68.2361 1.07666 Final line search alpha, max atom move = 9.6933e-05 0.000104363 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047885 | 0.047885 | 0.047885 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005019 | | | 1.03 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71432 ave 71432 max 71432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142864 ave 142864 max 142864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142864 Ave neighs/atom = 110.235 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 = 12 32 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) = 12.43 | 12.43 | 12.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5531.4729 0 -5531.4729 1791.9627 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611 ave 7611 max 7611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71404 ave 71404 max 71404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142808 ave 142808 max 142808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142808 Ave neighs/atom = 110.191 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) = 12.43 | 12.43 | 12.43 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 -5531.4729 -5531.4729 36.371735 102.64163 4.0293657 1791.9627 1791.9627 114.94034 5184.7172 76.230438 2.3037819 529.06908 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611 ave 7611 max 7611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71404 ave 71404 max 71404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142808 ave 142808 max 142808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142808 Ave neighs/atom = 110.191 Neighbor list builds = 0 Dangerous builds = 0 1296 -5531.47294259727 eV 2.30378191274612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00