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 -32.2582 0) to (4.03192 32.2582 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03192 4.03192 2.851 Created 34 atoms create_atoms CPU = 0.000181198 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03192 4.03192 2.851 Created 34 atoms create_atoms CPU = 3.09944e-05 secs 34 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 = 2 20 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 4 atoms, new total = 64 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 = 2 20 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) = 10.13 | 10.13 | 10.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -273.91983 0 -273.91983 -145.88681 1 0 -273.91992 0 -273.91992 -146.55217 Loop time of 0.00251293 on 1 procs for 1 steps with 64 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -273.919826466 -273.919826466 -273.919923431 Force two-norm initial, final = 0.0470447 0.0147458 Force max component initial, final = 0.0234269 0.00708115 Final line search alpha, max atom move = 1 0.00708115 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024552 | 0.0024552 | 0.0024552 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.551e-05 | | | 1.02 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 112 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.13 | 10.13 | 10.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -273.91992 0 -273.91992 -146.55217 741.61592 2 0 -273.91992 0 -273.91992 -51.196827 741.57343 Loop time of 0.00258303 on 1 procs for 1 steps with 64 atoms 387.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -273.919923431 -273.919923431 -273.919924898 Force two-norm initial, final = 0.0649131 0.0304461 Force max component initial, final = 0.0583489 0.0256378 Final line search alpha, max atom move = 0.0171383 0.000439387 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024722 | 0.0024722 | 0.0024722 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.629e-05 | | | 2.95 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 112 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 = 2 20 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) = 9.003 | 9.003 | 9.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -273.91992 0 -273.91992 -51.196827 Loop time of 9.53674e-07 on 1 procs for 0 steps with 64 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 112 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) = 9.003 | 9.003 | 9.003 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 -273.91992 -273.91992 4.0318519 64.51642 2.8508826 -51.196827 -51.196827 55.389687 -193.12796 -15.852207 2.4689756 1.9439054e-05 Loop time of 1.19209e-06 on 1 procs for 0 steps with 64 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 | | 1.192e-06 | | |100.00 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 64 -273.919924897899 eV 2.46897556452489 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00