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 -37.3933 0) to (26.4391 37.3933 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9189 4.7825 4.03192 Created 345 atoms create_atoms CPU = 0.000351906 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9189 4.7825 4.03192 Created 345 atoms create_atoms CPU = 0.000222921 secs 345 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 = 9 24 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 = 686 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 = 9 24 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) = 11.66 | 11.66 | 11.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2725.8688 0 -2725.8688 102279.74 71 0 -2923.1526 0 -2923.1526 2642.1126 Loop time of 0.947954 on 1 procs for 71 steps with 686 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 = -2725.86875534 -2923.15023806 -2923.15264435 Force two-norm initial, final = 446.563 0.240637 Force max component initial, final = 150.645 0.103347 Final line search alpha, max atom move = 1 0.103347 Iterations, force evaluations = 71 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93971 | 0.93971 | 0.93971 | 0.0 | 99.13 Neigh | 0.0022788 | 0.0022788 | 0.0022788 | 0.0 | 0.24 Comm | 0.00351 | 0.00351 | 0.00351 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002458 | | | 0.26 Nlocal: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37491 ave 37491 max 37491 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74982 Ave neighs/atom = 109.303 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.66 | 11.66 | 11.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -2923.1526 0 -2923.1526 2642.1126 7972.2744 75 0 -2923.2064 0 -2923.2064 478.44707 7982.1428 Loop time of 0.0361521 on 1 procs for 4 steps with 686 atoms 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2923.15264435 -2923.20640663 -2923.20641633 Force two-norm initial, final = 38.0133 0.516666 Force max component initial, final = 37.1907 0.305082 Final line search alpha, max atom move = 0.0067889 0.00207117 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03559 | 0.03559 | 0.03559 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004125 | | | 1.14 Nlocal: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37524 ave 37524 max 37524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75048 ave 75048 max 75048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75048 Ave neighs/atom = 109.399 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 = 9 24 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) = 10.53 | 10.53 | 10.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2923.2064 0 -2923.2064 478.44707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 686 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: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37478 ave 37478 max 37478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74956 ave 74956 max 74956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74956 Ave neighs/atom = 109.265 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) = 10.53 | 10.53 | 10.53 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 -2923.2064 -2923.2064 26.507968 74.786675 4.0264177 478.44707 478.44707 61.395718 1314.781 59.164514 2.2910497 454.12743 Loop time of 9.53674e-07 on 1 procs for 0 steps with 686 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: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37478 ave 37478 max 37478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74956 ave 74956 max 74956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74956 Ave neighs/atom = 109.265 Neighbor list builds = 0 Dangerous builds = 0 686 -2923.20641633327 eV 2.29104967404524 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01