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_EtesamiAsadi_2018_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -38.5311 0) to (22.2439 38.5311 6.24998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.85364 5.40737 6.24998 Created 458 atoms create_atoms CPU = 0.000365019 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.85364 5.40737 6.24998 Created 458 atoms create_atoms CPU = 0.000236034 secs 458 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 26 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 17 atoms, new total = 899 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 26 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) = 11.94 | 11.94 | 11.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3772.4601 0 -3772.4601 534.4852 50 0 -3809.781 0 -3809.781 -17913.515 Loop time of 0.944421 on 1 procs for 50 steps with 899 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3772.46013933 -3809.77745012 -3809.78097733 Force two-norm initial, final = 32.5581 0.203484 Force max component initial, final = 11.5565 0.0893439 Final line search alpha, max atom move = 1 0.0893439 Iterations, force evaluations = 50 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93848 | 0.93848 | 0.93848 | 0.0 | 99.37 Neigh | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.20 Comm | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002053 | | | 0.22 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3858 ave 3858 max 3858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34455 ave 34455 max 34455 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68910 ave 68910 max 68910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68910 Ave neighs/atom = 76.6518 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.94 | 11.94 | 11.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3809.781 0 -3809.781 -17913.515 10713.467 54 0 -3810.0415 0 -3810.0415 -7349.5476 10644.241 Loop time of 0.0805869 on 1 procs for 4 steps with 899 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3809.78097733 -3810.03860477 -3810.04150818 Force two-norm initial, final = 113.624 1.99267 Force max component initial, final = 81.4563 1.6807 Final line search alpha, max atom move = 9.88962e-05 0.000166215 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079847 | 0.079847 | 0.079847 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006006 | | | 0.75 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3869 ave 3869 max 3869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34400 ave 34400 max 34400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68800 ave 68800 max 68800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68800 Ave neighs/atom = 76.5295 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 26 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3810.0415 0 -3810.0415 -7349.5476 Loop time of 9.53674e-07 on 1 procs for 0 steps with 899 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: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3871 ave 3871 max 3871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34442 ave 34442 max 34442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68884 ave 68884 max 68884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68884 Ave neighs/atom = 76.6229 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) = 10.81 | 10.81 | 10.81 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 -3810.0415 -3810.0415 22.167801 77.062175 6.2309006 -7349.5476 -7349.5476 -155.80742 -22145.043 252.20739 2.2165069 750.52044 Loop time of 1.19209e-06 on 1 procs for 0 steps with 899 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: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3871 ave 3871 max 3871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34442 ave 34442 max 34442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68884 ave 68884 max 68884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68884 Ave neighs/atom = 76.6229 Neighbor list builds = 0 Dangerous builds = 0 899 -3810.04150818492 eV 2.21650690619986 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01