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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -32.4013 0) to (2.86365 32.4013 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.86365 4.04981 4.04981 Created 34 atoms create_atoms CPU = 0.000174046 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.86365 4.04981 4.04981 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 1 20 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 = 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 1 20 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) = 10.2 | 10.2 | 10.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.57327 0 -274.57327 -151.70329 1 0 -274.57337 0 -274.57337 -152.5201 Loop time of 0.00699687 on 1 procs for 1 steps with 64 atoms 142.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -274.573266498 -274.573266498 -274.573369062 Force two-norm initial, final = 0.048628 0.0153712 Force max component initial, final = 0.024187 0.00748909 Final line search alpha, max atom move = 1 0.00748909 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0069213 | 0.0069213 | 0.0069213 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.648e-05 | | | 0.52 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) = 10.2 | 10.2 | 10.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -274.57337 0 -274.57337 -152.5201 751.52987 2 0 -274.57337 0 -274.57337 -61.677995 751.4904 Loop time of 0.00779581 on 1 procs for 1 steps with 64 atoms 128.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -274.573369062 -274.573369062 -274.573370391 Force two-norm initial, final = 0.0657086 0.0257654 Force max component initial, final = 0.0571939 0.0198242 Final line search alpha, max atom move = 0.0174844 0.000346614 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0076752 | 0.0076752 | 0.0076752 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.655e-05 | | | 1.11 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 1 20 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) = 9.076 | 9.076 | 9.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.57337 0 -274.57337 -61.677995 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) = 9.076 | 9.076 | 9.076 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 -274.57337 -274.57337 2.8635453 64.802634 4.049736 -61.677995 -61.677995 -12.858138 -214.44023 42.264385 2.4799321 2.019276e-05 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 64 -274.573370390916 eV 2.47993213110005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00