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 -29.0774 0) to (14.5373 29.0774 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.35476 3.35476 2.851 Created 106 atoms create_atoms CPU = 0.000185013 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.35476 3.35476 2.851 Created 106 atoms create_atoms CPU = 3.88622e-05 secs 106 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 = 5 18 1 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 8 atoms, new total = 204 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 = 5 18 1 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) = 10.4 | 10.4 | 10.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -859.78108 0 -859.78108 640.73618 29 0 -866.85782 0 -866.85782 -21272.688 Loop time of 0.131433 on 1 procs for 29 steps with 204 atoms 106.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -859.781081744 -866.857080636 -866.857822566 Force two-norm initial, final = 16.8371 0.0789562 Force max component initial, final = 6.15741 0.0128138 Final line search alpha, max atom move = 1 0.0128138 Iterations, force evaluations = 29 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12994 | 0.12994 | 0.12994 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005767 | | | 0.44 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2419 ave 2419 max 2419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11056 ave 11056 max 11056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22112 ave 22112 max 22112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22112 Ave neighs/atom = 108.392 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -866.85782 0 -866.85782 -21272.688 2410.275 38 0 -867.06405 0 -867.06405 -1537.4577 2380.9641 Loop time of 0.0272748 on 1 procs for 9 steps with 204 atoms 110.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -866.857822566 -867.063970904 -867.064047779 Force two-norm initial, final = 46.118 0.499231 Force max component initial, final = 34.2612 0.382123 Final line search alpha, max atom move = 0.00240102 0.000917485 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026546 | 0.026546 | 0.026546 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005701 | | | 2.09 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2364 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11060 ave 11060 max 11060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22120 ave 22120 max 22120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22120 Ave neighs/atom = 108.431 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 = 5 18 1 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) = 9.278 | 9.278 | 9.278 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -867.06405 0 -867.06405 -1537.4577 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2364 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11068 ave 11068 max 11068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22136 ave 22136 max 22136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22136 Ave neighs/atom = 108.51 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) = 9.278 | 9.278 | 9.278 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 -867.06405 -867.06405 14.477958 58.154877 2.8278696 -1537.4577 -1537.4577 -171.79263 -4185.5321 -255.04851 2.3465641 144.98775 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2364 ave 2364 max 2364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11068 ave 11068 max 11068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22136 ave 22136 max 22136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22136 Ave neighs/atom = 108.51 Neighbor list builds = 0 Dangerous builds = 0 204 -867.064047779106 eV 2.34656407168445 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00