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 -41.7244 0) to (29.5011 41.7244 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72409 6.22699 5.09701 Created 538 atoms create_atoms CPU = 0.000444889 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72409 6.22699 5.09701 Created 538 atoms create_atoms CPU = 0.000326157 secs 538 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 = 10 26 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 8 atoms, new total = 1068 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 = 10 26 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) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4370.5685 0 -4370.5685 36419.847 511 0 -4519.8716 0 -4519.8716 -9042.7463 Loop time of 12.6538 on 1 procs for 511 steps with 1068 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 = -4370.56851988 -4519.86774147 -4519.87159994 Force two-norm initial, final = 132.185 0.23499 Force max component initial, final = 45.9147 0.0571502 Final line search alpha, max atom move = 1 0.0571502 Iterations, force evaluations = 511 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.567 | 12.567 | 12.567 | 0.0 | 99.32 Neigh | 0.027468 | 0.027468 | 0.027468 | 0.0 | 0.22 Comm | 0.034109 | 0.034109 | 0.034109 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02503 | | | 0.20 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5216 ave 5216 max 5216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53555 ave 53555 max 53555 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107110 ave 107110 max 107110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107110 Ave neighs/atom = 100.29 Neighbor list builds = 9 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 : 511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.93 | 12.93 | 12.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 511 0 -4519.8716 0 -4519.8716 -9042.7463 12547.961 542 0 -4532.1512 0 -4532.1512 -958.06743 12446.004 Loop time of 0.400523 on 1 procs for 31 steps with 1068 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 = -4519.87159994 -4532.15078087 -4532.15118853 Force two-norm initial, final = 651.42 1.96368 Force max component initial, final = 549.597 1.07771 Final line search alpha, max atom move = 0.000398177 0.000429121 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39577 | 0.39577 | 0.39577 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003764 | | | 0.94 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5163 ave 5163 max 5163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53780 ave 53780 max 53780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107560 ave 107560 max 107560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107560 Ave neighs/atom = 100.712 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 = 10 26 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) = 11.82 | 11.82 | 11.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4532.1512 0 -4532.1512 -958.06743 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54678 ave 54678 max 54678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109356 ave 109356 max 109356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109356 Ave neighs/atom = 102.393 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) = 11.82 | 11.82 | 11.82 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 -4532.1512 -4532.1512 30.162045 83.448819 4.9448026 -958.06743 -958.06743 -141.84276 -2733.3213 0.96176068 2.3348909 3149.8747 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5264 ave 5264 max 5264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54678 ave 54678 max 54678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109356 ave 109356 max 109356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109356 Ave neighs/atom = 102.393 Neighbor list builds = 0 Dangerous builds = 0 1068 -4532.15118852933 eV 2.33489087955683 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13