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 -56.3019 0) to (28.1491 56.3019 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07608 5.07608 3.60413 Created 490 atoms create_atoms CPU = 0.00031805 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07608 5.07608 3.60413 Created 490 atoms create_atoms CPU = 0.000159025 secs 490 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 = 9 35 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 = 972 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 = 9 35 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) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3975.0543 0 -3975.0543 35544.957 56 0 -4054.7792 0 -4054.7792 -5238.4928 Loop time of 1.59947 on 1 procs for 56 steps with 972 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3975.05433829 -4054.77568933 -4054.77920938 Force two-norm initial, final = 87.1089 0.259625 Force max component initial, final = 22.714 0.0771785 Final line search alpha, max atom move = 1 0.0771785 Iterations, force evaluations = 56 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.593 | 1.593 | 1.593 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037475 | 0.0037475 | 0.0037475 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002698 | | | 0.17 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41978 ave 41978 max 41978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83956 ave 83956 max 83956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83956 Ave neighs/atom = 86.3745 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -4054.7792 0 -4054.7792 -5238.4928 11424.008 121 0 -4076.8438 0 -4076.8438 -24015.286 11537.715 Loop time of 0.986314 on 1 procs for 65 steps with 972 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4054.77920938 -4076.84132721 -4076.84377017 Force two-norm initial, final = 497.922 9.42954 Force max component initial, final = 417.564 7.06064 Final line search alpha, max atom move = 0.000268924 0.00189877 Iterations, force evaluations = 65 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97314 | 0.97314 | 0.97314 | 0.0 | 98.66 Neigh | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.25 Comm | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00831 | | | 0.84 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6249 ave 6249 max 6249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44596 ave 44596 max 44596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89192 ave 89192 max 89192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89192 Ave neighs/atom = 91.7613 Neighbor list builds = 1 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 35 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) = 11.06 | 11.06 | 11.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4076.8438 0 -4076.8438 -24015.286 Loop time of 1.19209e-06 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6257 ave 6257 max 6257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45100 ave 45100 max 45100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90200 ave 90200 max 90200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90200 Ave neighs/atom = 92.7984 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) = 11.06 | 11.06 | 11.06 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 -4076.8438 -4076.8438 26.950233 112.60379 3.8019316 -24015.286 -24015.286 938.71048 -73504.542 519.97378 2.3513665 318.74333 Loop time of 1.19209e-06 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6257 ave 6257 max 6257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45100 ave 45100 max 45100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90200 ave 90200 max 90200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90200 Ave neighs/atom = 92.7984 Neighbor list builds = 0 Dangerous builds = 0 972 -4076.84377016975 eV 2.35136652825483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02