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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_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 -30.4432 0) to (21.5246 30.4432 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.90911 4.80637 4.03192 Created 230 atoms create_atoms CPU = 0.000305891 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.90911 4.80637 4.03192 Created 230 atoms create_atoms CPU = 0.000162125 secs 230 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 ghost atom cutoff = 6 binsize = 3, bins = 8 21 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 4 atoms, new total = 456 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 ghost atom cutoff = 6 binsize = 3, bins = 8 21 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) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1886.7732 0 -1886.7732 50496.95 21 0 -1946.0706 0 -1946.0706 6416.5228 Loop time of 0.207056 on 1 procs for 21 steps with 456 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1886.77317813 -1946.06897795 -1946.07055036 Force two-norm initial, final = 158.563 0.110844 Force max component initial, final = 49.0126 0.0168151 Final line search alpha, max atom move = 1 0.0168151 Iterations, force evaluations = 21 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20602 | 0.20602 | 0.20602 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000474 | | | 0.23 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2512 ave 2512 max 2512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29736 ave 29736 max 29736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29736 Ave neighs/atom = 65.2105 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -1946.0706 0 -1946.0706 6416.5228 5284.054 24 0 -1946.0918 0 -1946.0918 3248.5119 5294.1296 Loop time of 0.037487 on 1 procs for 3 steps with 456 atoms 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1946.07055036 -1946.09121085 -1946.09177232 Force two-norm initial, final = 21.553 0.124355 Force max component initial, final = 20.9364 0.0173063 Final line search alpha, max atom move = 0.000309394 5.35448e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037035 | 0.037035 | 0.037035 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003495 | | | 0.93 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515 ave 2515 max 2515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29608 ave 29608 max 29608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29608 Ave neighs/atom = 64.9298 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 ghost atom cutoff = 6 binsize = 3, bins = 8 21 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) = 9.672 | 9.672 | 9.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1946.0918 0 -1946.0918 3248.5119 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29608 ave 29608 max 29608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29608 Ave neighs/atom = 64.9298 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) = 9.672 | 9.672 | 9.672 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 -1946.0918 -1946.0918 21.569193 60.886406 4.0312556 3248.5119 3248.5119 0.25014991 9745.0968 0.18888335 2.2761653 352.77986 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2503 ave 2503 max 2503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29608 ave 29608 max 29608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29608 Ave neighs/atom = 64.9298 Neighbor list builds = 0 Dangerous builds = 0 456 -1946.091772317 eV 2.2761652951712 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00