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 -36.956 0) to (21.3349 36.956 4.93807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57177 4.39919 4.93807 Created 340 atoms create_atoms CPU = 0.000221968 secs 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57177 4.39919 4.93807 Created 340 atoms create_atoms CPU = 0.000120878 secs 340 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 = 7 23 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 = 672 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 = 7 23 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) = 11.7 | 11.7 | 11.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2661.5244 0 -2661.5244 123669.12 53 0 -2861.8031 0 -2861.8031 7687.9649 Loop time of 0.707744 on 1 procs for 53 steps with 672 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2661.5244173 -2861.80077408 -2861.80312979 Force two-norm initial, final = 418.426 0.177984 Force max component initial, final = 105.51 0.0294554 Final line search alpha, max atom move = 1 0.0294554 Iterations, force evaluations = 53 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70329 | 0.70329 | 0.70329 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026422 | 0.0026422 | 0.0026422 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001813 | | | 0.26 Nlocal: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3969 ave 3969 max 3969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37236 ave 37236 max 37236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74472 ave 74472 max 74472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74472 Ave neighs/atom = 110.821 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.7 | 11.7 | 11.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -2861.8031 0 -2861.8031 7687.9649 7786.8796 56 0 -2861.8643 0 -2861.8643 1755.5508 7814.1577 Loop time of 0.031558 on 1 procs for 3 steps with 672 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2861.80312979 -2861.86414519 -2861.86433926 Force two-norm initial, final = 48.879 0.733362 Force max component initial, final = 39.7241 0.698909 Final line search alpha, max atom move = 0.000436381 0.00030499 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03112 | 0.03112 | 0.03112 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003278 | | | 1.04 Nlocal: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3966 ave 3966 max 3966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36664 ave 36664 max 36664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73328 ave 73328 max 73328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73328 Ave neighs/atom = 109.119 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 = 7 23 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) = 10.57 | 10.57 | 10.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2861.8643 0 -2861.8643 1755.5508 Loop time of 9.53674e-07 on 1 procs for 0 steps with 672 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: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3966 ave 3966 max 3966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36588 ave 36588 max 36588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73176 ave 73176 max 73176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73176 Ave neighs/atom = 108.893 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) = 10.57 | 10.57 | 10.57 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 -2861.8643 -2861.8643 21.363419 73.912014 4.94876 1755.5508 1755.5508 -143.49239 5439.7123 -29.56766 2.3318868 487.12394 Loop time of 2.14577e-06 on 1 procs for 0 steps with 672 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: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3966 ave 3966 max 3966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36588 ave 36588 max 36588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73176 ave 73176 max 73176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73176 Ave neighs/atom = 108.893 Neighbor list builds = 0 Dangerous builds = 0 672 -2861.86433926188 eV 2.33188675559072 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00