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 -50.9737 0) to (25.485 50.9737 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.07761 4.07761 3.60413 Created 401 atoms create_atoms CPU = 0.00017786 secs 401 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.07761 4.07761 3.60413 Created 401 atoms create_atoms CPU = 6.69956e-05 secs 401 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 = 8 32 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 10 atoms, new total = 792 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 = 8 32 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) = 11.71 | 11.71 | 11.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3255.9873 0 -3255.9873 14742.008 72 0 -3295.7952 0 -3295.7952 -11378.204 Loop time of 1.78956 on 1 procs for 72 steps with 792 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3255.9872707 -3295.79270006 -3295.7951955 Force two-norm initial, final = 82.4322 0.198918 Force max component initial, final = 23.5999 0.0682959 Final line search alpha, max atom move = 1 0.0682959 Iterations, force evaluations = 72 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7794 | 1.7794 | 1.7794 | 0.0 | 99.43 Neigh | 0.0026691 | 0.0026691 | 0.0026691 | 0.0 | 0.15 Comm | 0.004477 | 0.004477 | 0.004477 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002995 | | | 0.17 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5280 ave 5280 max 5280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34204 ave 34204 max 34204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68408 ave 68408 max 68408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68408 Ave neighs/atom = 86.3737 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.73 | 11.73 | 11.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -3295.7952 0 -3295.7952 -11378.204 9364.0034 522 0 -3346.4707 0 -3346.4707 10937.407 9191.505 Loop time of 5.25165 on 1 procs for 450 steps with 792 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3295.7951955 -3346.4684487 -3346.47069227 Force two-norm initial, final = 300.605 7.49643 Force max component initial, final = 214.229 4.88263 Final line search alpha, max atom move = 0.000248905 0.00121531 Iterations, force evaluations = 450 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1772 | 5.1772 | 5.1772 | 0.0 | 98.58 Neigh | 0.0046992 | 0.0046992 | 0.0046992 | 0.0 | 0.09 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05437 | | | 1.04 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5476 ave 5476 max 5476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38090 ave 38090 max 38090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76180 ave 76180 max 76180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76180 Ave neighs/atom = 96.1869 Neighbor list builds = 2 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 = 8 32 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) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3346.4707 0 -3346.4707 10937.407 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507 ave 5507 max 5507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40049 ave 40049 max 40049 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80098 ave 80098 max 80098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80098 Ave neighs/atom = 101.134 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) = 10.73 | 10.73 | 10.73 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 -3346.4707 -3346.4707 22.866183 101.94736 3.942911 10937.407 10937.407 763.6348 31375.316 673.27141 2.3059015 880.1448 Loop time of 1.90735e-06 on 1 procs for 0 steps with 792 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 | | 1.907e-06 | | |100.00 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507 ave 5507 max 5507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40049 ave 40049 max 40049 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80098 ave 80098 max 80098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80098 Ave neighs/atom = 101.134 Neighbor list builds = 0 Dangerous builds = 0 792 -3346.47069226503 eV 2.30590154396959 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07