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 -54.428 0) to (38.4839 54.428 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0764 6.20629 5.09731 Created 916 atoms create_atoms CPU = 0.000715017 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0764 6.20629 5.09731 Created 916 atoms create_atoms CPU = 0.000560999 secs 916 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 = 13 37 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 20 atoms, new total = 1812 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 = 13 37 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) = 14.11 | 14.11 | 14.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7641.5066 0 -7641.5066 1362.3444 235 0 -7686.2267 0 -7686.2267 -9428.8975 Loop time of 10.7988 on 1 procs for 235 steps with 1812 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 = -7641.50661133 -7686.21965147 -7686.22669085 Force two-norm initial, final = 34.6509 0.221024 Force max component initial, final = 7.08718 0.0372243 Final line search alpha, max atom move = 1 0.0372243 Iterations, force evaluations = 235 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.734 | 10.734 | 10.734 | 0.0 | 99.40 Neigh | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.19 Comm | 0.025687 | 0.025687 | 0.025687 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01895 | | | 0.18 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69392 ave 69392 max 69392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138784 ave 138784 max 138784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138784 Ave neighs/atom = 76.5916 Neighbor list builds = 5 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 : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.11 | 14.11 | 14.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235 0 -7686.2267 0 -7686.2267 -9428.8975 21353.65 238 0 -7686.2887 0 -7686.2887 -8388.0631 21339.632 Loop time of 0.103324 on 1 procs for 3 steps with 1812 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7686.22669085 -7686.2884092 -7686.28869213 Force two-norm initial, final = 49.5669 2.14468 Force max component initial, final = 46.0643 2.11389 Final line search alpha, max atom move = 0.000246812 0.000521734 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10242 | 0.10242 | 0.10242 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007091 | | | 0.69 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69260 ave 69260 max 69260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138520 ave 138520 max 138520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138520 Ave neighs/atom = 76.4459 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 = 13 37 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) = 12.99 | 12.99 | 12.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7686.2887 0 -7686.2887 -8388.0631 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1812 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69260 ave 69260 max 69260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138520 ave 138520 max 138520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138520 Ave neighs/atom = 76.4459 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) = 12.99 | 12.99 | 12.99 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 -7686.2887 -7686.2887 38.5383 108.856 5.0867689 -8388.0631 -8388.0631 158.93523 -25343.216 20.091793 2.4114627 1928.8165 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1812 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69260 ave 69260 max 69260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138520 ave 138520 max 138520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138520 Ave neighs/atom = 76.4459 Neighbor list builds = 0 Dangerous builds = 0 1812 -7686.28869213211 eV 2.41146273231862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11