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 -34.2148 0) to (12.0958 34.2148 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03192 4.75166 4.03192 Created 146 atoms create_atoms CPU = 0.000241041 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03192 4.75166 4.03192 Created 146 atoms create_atoms CPU = 0.000113964 secs 146 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 = 4 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 = 288 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 = 4 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) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1091.9601 0 -1091.9601 179367.04 22 0 -1224.011 0 -1224.011 11793.872 Loop time of 0.138258 on 1 procs for 22 steps with 288 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1091.96014456 -1224.01011998 -1224.01104621 Force two-norm initial, final = 351.026 0.106212 Force max component initial, final = 92.438 0.0201877 Final line search alpha, max atom move = 1 0.0201877 Iterations, force evaluations = 22 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13708 | 0.13708 | 0.13708 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004334 | | | 0.31 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2875 ave 2875 max 2875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15962 ave 15962 max 15962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31924 ave 31924 max 31924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31924 Ave neighs/atom = 110.847 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -1224.011 0 -1224.011 11793.872 3337.2548 26 0 -1224.043 0 -1224.043 5409.8908 3349.586 Loop time of 0.0242591 on 1 procs for 4 steps with 288 atoms 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1224.01104621 -1224.04247476 -1224.04300565 Force two-norm initial, final = 22.14 0.118418 Force max component initial, final = 18.3064 0.0246313 Final line search alpha, max atom move = 0.000390031 9.60697e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023771 | 0.023771 | 0.023771 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003703 | | | 1.53 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2875 ave 2875 max 2875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15832 ave 15832 max 15832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31664 ave 31664 max 31664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31664 Ave neighs/atom = 109.944 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 = 4 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) = 9.573 | 9.573 | 9.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1224.043 0 -1224.043 5409.8908 Loop time of 2.14577e-06 on 1 procs for 0 steps with 288 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 | | 2.146e-06 | | |100.00 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2875 ave 2875 max 2875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15828 ave 15828 max 15828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31656 ave 31656 max 31656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31656 Ave neighs/atom = 109.917 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) = 9.573 | 9.573 | 9.573 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 -1224.043 -1224.043 12.133433 68.429651 4.0342529 5409.8908 5409.8908 -0.15066111 16228.183 1.6397427 2.2773893 238.40473 Loop time of 9.53674e-07 on 1 procs for 0 steps with 288 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2875 ave 2875 max 2875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15828 ave 15828 max 15828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31656 ave 31656 max 31656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31656 Ave neighs/atom = 109.917 Neighbor list builds = 0 Dangerous builds = 0 288 -1224.04300564513 eV 2.27738932230243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00