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 -45.5926 0) to (11.3973 45.5926 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5589 4.5589 3.60413 Created 162 atoms create_atoms CPU = 0.000239849 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5589 4.5589 3.60413 Created 162 atoms create_atoms CPU = 7.20024e-05 secs 162 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 29 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 3 atoms, new total = 321 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 29 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) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1244.7985 0 -1244.7985 138184.86 110 0 -1335.0605 0 -1335.0605 12688.385 Loop time of 1.14485 on 1 procs for 110 steps with 321 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 = -1244.79849117 -1335.05921615 -1335.06046916 Force two-norm initial, final = 160.501 0.149632 Force max component initial, final = 42.9636 0.0563205 Final line search alpha, max atom move = 1 0.0563205 Iterations, force evaluations = 110 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 99.29 Neigh | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.10 Comm | 0.0045907 | 0.0045907 | 0.0045907 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002415 | | | 0.21 Nlocal: 321 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14266 ave 14266 max 14266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28532 ave 28532 max 28532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28532 Ave neighs/atom = 88.8847 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -1335.0605 0 -1335.0605 12688.385 3745.6326 428 0 -1352.727 0 -1352.727 -8649.9174 3778.7024 Loop time of 1.42701 on 1 procs for 318 steps with 321 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1335.06046916 -1352.72637282 -1352.72702316 Force two-norm initial, final = 188.353 1.87709 Force max component initial, final = 182.402 0.799777 Final line search alpha, max atom move = 0.00047823 0.000382478 Iterations, force evaluations = 318 341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3982 | 1.3982 | 1.3982 | 0.0 | 97.98 Neigh | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.08 Comm | 0.0065906 | 0.0065906 | 0.0065906 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02115 | | | 1.48 Nlocal: 321 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15975 ave 15975 max 15975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31950 ave 31950 max 31950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31950 Ave neighs/atom = 99.5327 Neighbor list builds = 1 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 29 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) = 9.651 | 9.651 | 9.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1352.727 0 -1352.727 -8649.9174 Loop time of 9.53674e-07 on 1 procs for 0 steps with 321 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: 321 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15981 ave 15981 max 15981 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31962 ave 31962 max 31962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31962 Ave neighs/atom = 99.5701 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) = 9.651 | 9.651 | 9.651 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 -1352.727 -1352.727 10.565236 91.185253 3.9222825 -8649.9174 -8649.9174 -314.35145 -25347.872 -287.52873 2.3176781 468.35865 Loop time of 9.53674e-07 on 1 procs for 0 steps with 321 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: 321 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15981 ave 15981 max 15981 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31962 ave 31962 max 31962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31962 Ave neighs/atom = 99.5701 Neighbor list builds = 0 Dangerous builds = 0 321 -1352.72702316213 eV 2.31767807471963 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02