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 -34.9203 0) to (4.93807 34.9203 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93807 4.65566 4.03192 Created 62 atoms create_atoms CPU = 0.000212908 secs 62 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93807 4.65566 4.03192 Created 62 atoms create_atoms CPU = 8.39233e-05 secs 62 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 = 2 22 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 = 120 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 = 2 22 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) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -512.16121 0 -512.16121 3664.6822 10 0 -513.02928 0 -513.02928 1091.0518 Loop time of 0.0281141 on 1 procs for 10 steps with 120 atoms 106.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -512.161212823 -513.028934929 -513.029278523 Force two-norm initial, final = 3.16631 0.0440219 Force max component initial, final = 1.07443 0.00955643 Final line search alpha, max atom move = 1 0.00955643 Iterations, force evaluations = 10 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027708 | 0.027708 | 0.027708 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001435 | | | 0.51 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6692 ave 6692 max 6692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13384 ave 13384 max 13384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13384 Ave neighs/atom = 111.533 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 : 10 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10 0 -513.02928 0 -513.02928 1091.0518 1390.5205 11 0 -513.02932 0 -513.02932 943.0389 1390.6449 Loop time of 0.00464606 on 1 procs for 1 steps with 120 atoms 215.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.029278523 -513.029278523 -513.029318543 Force two-norm initial, final = 0.414682 0.116134 Force max component initial, final = 0.371045 0.0935305 Final line search alpha, max atom move = 0.00269509 0.000252073 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0045021 | 0.0045021 | 0.0045021 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000103 | | | 2.22 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6648 ave 6648 max 6648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13296 ave 13296 max 13296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13296 Ave neighs/atom = 110.8 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 = 2 22 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) = 9.21 | 9.21 | 9.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -513.02932 0 -513.02932 943.0389 Loop time of 9.53674e-07 on 1 procs for 0 steps with 120 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6648 ave 6648 max 6648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13296 ave 13296 max 13296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13296 Ave neighs/atom = 110.8 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) = 9.21 | 9.21 | 9.21 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 -513.02932 -513.02932 4.9389308 69.840602 4.0315804 943.0389 943.0389 -61.01454 2997.8797 -107.74844 2.4278799 50.64745 Loop time of 9.53674e-07 on 1 procs for 0 steps with 120 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6648 ave 6648 max 6648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13296 ave 13296 max 13296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13296 Ave neighs/atom = 110.8 Neighbor list builds = 0 Dangerous builds = 0 120 -513.029318542693 eV 2.42787988270025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00