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 = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -71.366 0) to (43.7003 71.366 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05378 5.09731 5.88587 Created 2357 atoms create_atoms CPU = 0.000919104 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05378 5.09731 5.88587 Created 2357 atoms create_atoms CPU = 0.000786066 secs 2357 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 = 15 48 3 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 47 atoms, new total = 4667 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 = 15 48 3 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) = 19.67 | 19.67 | 19.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19698.677 0 -19698.677 -1342.2555 49 0 -19768.944 0 -19768.944 -9249.0681 Loop time of 5.10162 on 1 procs for 49 steps with 4667 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 = -19698.6774721 -19768.9256041 -19768.9441069 Force two-norm initial, final = 40.0925 0.566482 Force max component initial, final = 5.93884 0.126043 Final line search alpha, max atom move = 0.467238 0.058892 Iterations, force evaluations = 49 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0777 | 5.0777 | 5.0777 | 0.0 | 99.53 Neigh | 0.0096359 | 0.0096359 | 0.0096359 | 0.0 | 0.19 Comm | 0.0061407 | 0.0061407 | 0.0061407 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00817 | | | 0.16 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10820 ave 10820 max 10820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180925 ave 180925 max 180925 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361850 ave 361850 max 361850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361850 Ave neighs/atom = 77.5337 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -19768.944 0 -19768.944 -9249.0681 55069.074 54 0 -19769.683 0 -19769.683 -2536.4539 54836.648 Loop time of 0.392783 on 1 procs for 5 steps with 4667 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19768.9441069 -19769.6745866 -19769.6829323 Force two-norm initial, final = 377.495 18.501 Force max component initial, final = 333.772 17.6378 Final line search alpha, max atom move = 3.25107e-05 0.000573419 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39067 | 0.39067 | 0.39067 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001703 | | | 0.43 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10830 ave 10830 max 10830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180558 ave 180558 max 180558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361116 ave 361116 max 361116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361116 Ave neighs/atom = 77.3765 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 = 15 48 3 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) = 18.55 | 18.55 | 18.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19769.683 0 -19769.683 -2536.4539 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10840 ave 10840 max 10840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180633 ave 180633 max 180633 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361266 ave 361266 max 361266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361266 Ave neighs/atom = 77.4086 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) = 18.55 | 18.55 | 18.55 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 -19769.683 -19769.683 43.518806 142.73193 8.8282127 -2536.4539 -2536.4539 -513.18885 -6934.0586 -162.11435 2.1960326 2168.949 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10840 ave 10840 max 10840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180633 ave 180633 max 180633 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361266 ave 361266 max 361266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361266 Ave neighs/atom = 77.4086 Neighbor list builds = 0 Dangerous builds = 0 4667 -19769.6829323084 eV 2.19603256039939 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05