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 -61.591 0) to (30.7937 61.591 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.64014 4.64014 3.60413 Created 586 atoms create_atoms CPU = 0.000323057 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.64014 4.64014 3.60413 Created 586 atoms create_atoms CPU = 0.000167131 secs 586 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 38 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 16 atoms, new total = 1156 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 38 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) = 12.91 | 12.91 | 12.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4781.6978 0 -4781.6978 2065.3304 66 0 -4811.264 0 -4811.264 -11955.695 Loop time of 2.26247 on 1 procs for 66 steps with 1156 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 = -4781.69777888 -4811.25935612 -4811.26399152 Force two-norm initial, final = 47.2689 0.278481 Force max component initial, final = 19.7176 0.0761538 Final line search alpha, max atom move = 1 0.0761538 Iterations, force evaluations = 66 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2504 | 2.2504 | 2.2504 | 0.0 | 99.47 Neigh | 0.002794 | 0.002794 | 0.002794 | 0.0 | 0.12 Comm | 0.0056651 | 0.0056651 | 0.0056651 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003592 | | | 0.16 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49702 ave 49702 max 49702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99404 ave 99404 max 99404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99404 Ave neighs/atom = 85.9896 Neighbor list builds = 1 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 : 66 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 66 0 -4811.264 0 -4811.264 -11955.695 13671.278 282 0 -4860.8633 0 -4860.8633 -10680.022 13618.627 Loop time of 4.31091 on 1 procs for 216 steps with 1156 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 = -4811.26399152 -4860.85977258 -4860.86326725 Force two-norm initial, final = 502.961 8.20696 Force max component initial, final = 363.718 5.33818 Final line search alpha, max atom move = 0.000115004 0.000613911 Iterations, force evaluations = 216 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2583 | 4.2583 | 4.2583 | 0.0 | 98.78 Neigh | 0.00611 | 0.00611 | 0.00611 | 0.0 | 0.14 Comm | 0.010011 | 0.010011 | 0.010011 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03644 | | | 0.85 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54746 ave 54746 max 54746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109492 ave 109492 max 109492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109492 Ave neighs/atom = 94.7163 Neighbor list builds = 2 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 = 9 38 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) = 11.94 | 11.94 | 11.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4860.8633 0 -4860.8633 -10680.022 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6288 ave 6288 max 6288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56852 ave 56852 max 56852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113704 ave 113704 max 113704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113704 Ave neighs/atom = 98.3599 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) = 11.94 | 11.94 | 11.94 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 -4860.8633 -4860.8633 28.561836 123.18196 3.8707943 -10680.022 -10680.022 -582.49817 -31256.891 -200.67697 2.2788648 845.58763 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1156 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 | | 1.907e-06 | | |100.00 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6288 ave 6288 max 6288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56852 ave 56852 max 56852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113704 ave 113704 max 113704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113704 Ave neighs/atom = 98.3599 Neighbor list builds = 0 Dangerous builds = 0 1156 -4860.86326724897 eV 2.27886476616774 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06