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 -30.709 0) to (15.3531 30.709 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.70592 3.70592 2.851 Created 117 atoms create_atoms CPU = 0.000200987 secs 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.70592 3.70592 2.851 Created 117 atoms create_atoms CPU = 5.10216e-05 secs 117 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 = 5 19 1 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 = 228 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 = 5 19 1 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) = 10.46 | 10.46 | 10.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -941.72937 0 -941.72937 39365.186 42 0 -967.81704 0 -967.81704 -16259.575 Loop time of 0.181908 on 1 procs for 42 steps with 228 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -941.729372783 -967.816212213 -967.817044131 Force two-norm initial, final = 102.902 0.108803 Force max component initial, final = 53.0718 0.0381192 Final line search alpha, max atom move = 1 0.0381192 Iterations, force evaluations = 42 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17916 | 0.17916 | 0.17916 | 0.0 | 98.49 Neigh | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.46 Comm | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006616 | | | 0.36 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2558 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12253 ave 12253 max 12253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24506 ave 24506 max 24506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24506 Ave neighs/atom = 107.482 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -967.81704 0 -967.81704 -16259.575 2688.3697 53 0 -968.00195 0 -968.00195 68.058718 2661.6659 Loop time of 0.0247898 on 1 procs for 11 steps with 228 atoms 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -967.817044131 -968.001725667 -968.001947485 Force two-norm initial, final = 42.5641 0.464143 Force max component initial, final = 35.971 0.30177 Final line search alpha, max atom move = 0.0015819 0.00047737 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024174 | 0.024174 | 0.024174 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004563 | | | 1.84 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2558 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12277 ave 12277 max 12277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24554 ave 24554 max 24554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24554 Ave neighs/atom = 107.693 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 = 5 19 1 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) = 9.331 | 9.331 | 9.331 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -968.00195 0 -968.00195 68.058718 Loop time of 1.19209e-06 on 1 procs for 0 steps with 228 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 | | 1.192e-06 | | |100.00 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12304 ave 12304 max 12304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24608 ave 24608 max 24608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24608 Ave neighs/atom = 107.93 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) = 9.331 | 9.331 | 9.331 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 -968.00195 -968.00195 15.359117 61.418076 2.8215717 68.058718 68.058718 -181.72022 553.27558 -167.3792 2.305879 212.81433 Loop time of 9.53674e-07 on 1 procs for 0 steps with 228 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: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12304 ave 12304 max 12304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24608 ave 24608 max 24608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24608 Ave neighs/atom = 107.93 Neighbor list builds = 0 Dangerous builds = 0 228 -968.001947485009 eV 2.30587899227587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00