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 -42.6482 0) to (52.2288 42.6482 8.82828) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.969 5.48288 5.88552 Created 1691 atoms create_atoms CPU = 0.000751972 secs 1691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.969 5.48288 5.88552 Created 1691 atoms create_atoms CPU = 0.000650167 secs 1691 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 = 17 27 3 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 50 atoms, new total = 3332 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 = 17 27 3 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) = 17.42 | 17.42 | 17.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13588.092 0 -13588.092 33179.158 785 0 -14021.743 0 -14021.743 -12610.489 Loop time of 67.1926 on 1 procs for 785 steps with 3332 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 = -13588.092106 -14021.7287522 -14021.7425047 Force two-norm initial, final = 218.977 0.53222 Force max component initial, final = 21.9122 0.212969 Final line search alpha, max atom move = 0.742217 0.158069 Iterations, force evaluations = 785 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.839 | 66.839 | 66.839 | 0.0 | 99.47 Neigh | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.25 Comm | 0.085226 | 0.085226 | 0.085226 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1036 | | | 0.15 Nlocal: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8455 ave 8455 max 8455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158378 ave 158378 max 158378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316756 ave 316756 max 316756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316756 Ave neighs/atom = 95.0648 Neighbor list builds = 15 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 : 785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.16 | 18.16 | 18.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 785 0 -14021.743 0 -14021.743 -12610.489 39329.357 802 0 -14031.27 0 -14031.27 -7617.0114 39207.278 Loop time of 0.840729 on 1 procs for 17 steps with 3332 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14021.7425047 -14031.2637197 -14031.2698643 Force two-norm initial, final = 942.767 34.3519 Force max component initial, final = 795.65 26.9616 Final line search alpha, max atom move = 0.00699466 0.188587 Iterations, force evaluations = 17 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83501 | 0.83501 | 0.83501 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004754 | | | 0.57 Nlocal: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158578 ave 158578 max 158578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317156 ave 317156 max 317156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317156 Ave neighs/atom = 95.1849 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 = 16 27 3 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) = 17.08 | 17.08 | 17.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14031.27 0 -14031.27 -7617.0114 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3332 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: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160606 ave 160606 max 160606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321212 ave 321212 max 321212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321212 Ave neighs/atom = 96.4022 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) = 17.08 | 17.08 | 17.08 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 -14031.27 -14031.27 51.405676 85.296459 8.9417931 -7617.0114 -7617.0114 1084.403 -24810.669 875.23203 2.2479062 10292.414 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3332 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: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160606 ave 160606 max 160606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321212 ave 321212 max 321212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321212 Ave neighs/atom = 96.4022 Neighbor list builds = 0 Dangerous builds = 0 3332 -14031.269864286 eV 2.24790619226123 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:08