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 -36.5134 0) to (18.2553 36.5134 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.00726 4.00726 2.851 Created 165 atoms create_atoms CPU = 0.000154018 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.00726 4.00726 2.851 Created 165 atoms create_atoms CPU = 4.50611e-05 secs 165 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 = 6 23 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 = 326 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 = 6 23 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) = 10.72 | 10.72 | 10.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1312.9392 0 -1312.9392 84766.758 25 0 -1389.0253 0 -1389.0253 -3146.4688 Loop time of 0.143275 on 1 procs for 25 steps with 326 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1312.93920026 -1389.02403902 -1389.0252817 Force two-norm initial, final = 264.857 0.145536 Force max component initial, final = 106.782 0.0318414 Final line search alpha, max atom move = 1 0.0318414 Iterations, force evaluations = 25 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14193 | 0.14193 | 0.14193 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004888 | | | 0.34 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17923 ave 17923 max 17923 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 109.957 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.72 | 10.72 | 10.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -1389.0253 0 -1389.0253 -3146.4688 3800.7424 31 0 -1389.0811 0 -1389.0811 1375.1067 3790.5919 Loop time of 0.0319941 on 1 procs for 6 steps with 326 atoms 125.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1389.0252817 -1389.08029257 -1389.08105075 Force two-norm initial, final = 18.8497 0.188892 Force max component initial, final = 18.75 0.0548334 Final line search alpha, max atom move = 0.000630332 3.45632e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03134 | 0.03134 | 0.03134 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004945 | | | 1.55 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35432 ave 35432 max 35432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35432 Ave neighs/atom = 108.687 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 = 6 23 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) = 9.591 | 9.591 | 9.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1389.0811 0 -1389.0811 1375.1067 Loop time of 2.14577e-06 on 1 procs for 0 steps with 326 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 | | 2.146e-06 | | |100.00 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285 ave 3285 max 3285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35488 ave 35488 max 35488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35488 Ave neighs/atom = 108.859 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) = 9.591 | 9.591 | 9.591 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 -1389.0811 -1389.0811 18.309262 73.026876 2.8350027 1375.1067 1375.1067 22.324333 4079.9491 23.04652 2.3182819 144.12236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 326 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: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285 ave 3285 max 3285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35488 ave 35488 max 35488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35488 Ave neighs/atom = 108.859 Neighbor list builds = 0 Dangerous builds = 0 326 -1389.08105075488 eV 2.31828189959689 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00