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 -54.4248 0) to (38.4816 54.4248 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07604 5.25116 5.09701 Created 916 atoms create_atoms CPU = 0.000648975 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07604 5.25116 5.09701 Created 916 atoms create_atoms CPU = 0.000466108 secs 916 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 = 12 34 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 32 atoms, new total = 1800 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 = 12 34 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) = 14.34 | 14.34 | 14.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7441.1371 0 -7441.1371 817.36222 538 0 -7610.8789 0 -7610.8789 -24424 Loop time of 23.0435 on 1 procs for 538 steps with 1800 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7441.13711442 -7610.87216629 -7610.87894447 Force two-norm initial, final = 55.0763 0.295593 Force max component initial, final = 14.9566 0.0754074 Final line search alpha, max atom move = 0.704518 0.0531259 Iterations, force evaluations = 538 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.862 | 22.862 | 22.862 | 0.0 | 99.21 Neigh | 0.080101 | 0.080101 | 0.080101 | 0.0 | 0.35 Comm | 0.058043 | 0.058043 | 0.058043 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04323 | | | 0.19 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89177 ave 89177 max 89177 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178354 ave 178354 max 178354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178354 Ave neighs/atom = 99.0856 Neighbor list builds = 14 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 : 538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.62 | 14.62 | 14.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 538 0 -7610.8789 0 -7610.8789 -24424 21349.832 563 0 -7621.8606 0 -7621.8606 6269.3271 20925.952 Loop time of 0.588032 on 1 procs for 25 steps with 1800 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7610.87894447 -7621.85721259 -7621.86058948 Force two-norm initial, final = 902.899 2.21131 Force max component initial, final = 896.6 1.32501 Final line search alpha, max atom move = 8.54793e-05 0.000113261 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5816 | 0.5816 | 0.5816 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005086 | | | 0.86 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7795 ave 7795 max 7795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89292 ave 89292 max 89292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178584 ave 178584 max 178584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178584 Ave neighs/atom = 99.2133 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 = 12 34 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) = 13.55 | 13.55 | 13.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7621.8606 0 -7621.8606 6269.3271 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7944 ave 7944 max 7944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91752 ave 91752 max 91752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183504 ave 183504 max 183504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183504 Ave neighs/atom = 101.947 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) = 13.55 | 13.55 | 13.55 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 -7621.8606 -7621.8606 38.655402 108.84951 4.9733448 6269.3271 6269.3271 -81.282687 18988.251 -98.986658 2.3387836 5034.0127 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7944 ave 7944 max 7944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91752 ave 91752 max 91752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183504 ave 183504 max 183504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183504 Ave neighs/atom = 101.947 Neighbor list builds = 0 Dangerous builds = 0 1800 -7621.86058948209 eV 2.33878357549568 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23