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 Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -44.2079 0) to (54.1389 44.2079 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1914 5.44983 5.97408 Created 1755 atoms create_atoms CPU = 0.000468969 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1914 5.44983 5.97408 Created 1755 atoms create_atoms CPU = 0.000360012 secs 1755 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 57 atoms, new total = 3453 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13667.784 0 -13667.784 -134.04041 632 0 -13903.58 0 -13903.58 -55819.602 Loop time of 17.6503 on 1 procs for 632 steps with 3453 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13667.7837652 -13903.5661397 -13903.5797602 Force two-norm initial, final = 49.647 0.398501 Force max component initial, final = 5.48955 0.0392652 Final line search alpha, max atom move = 0.903868 0.0354906 Iterations, force evaluations = 632 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.305 | 17.305 | 17.305 | 0.0 | 98.05 Neigh | 0.17519 | 0.17519 | 0.17519 | 0.0 | 0.99 Comm | 0.080014 | 0.080014 | 0.080014 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08962 | | | 0.51 Nlocal: 3453 ave 3453 max 3453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9955 ave 9955 max 9955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470314 ave 470314 max 470314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470314 Ave neighs/atom = 136.204 Neighbor list builds = 13 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 : 632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.562 | 6.562 | 6.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 632 0 -13903.58 0 -13903.58 -55819.602 42894.453 669 0 -13933.944 0 -13933.944 -16672.613 41569.996 Loop time of 0.581302 on 1 procs for 37 steps with 3453 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13903.5797602 -13933.932894 -13933.9444536 Force two-norm initial, final = 1934.5 39.1249 Force max component initial, final = 1820.34 35.83 Final line search alpha, max atom move = 1.65794e-05 0.00059404 Iterations, force evaluations = 37 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55678 | 0.55678 | 0.55678 | 0.0 | 95.78 Neigh | 0.010428 | 0.010428 | 0.010428 | 0.0 | 1.79 Comm | 0.0025032 | 0.0025032 | 0.0025032 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01159 | | | 1.99 Nlocal: 3453 ave 3453 max 3453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10041 ave 10041 max 10041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479046 ave 479046 max 479046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479046 Ave neighs/atom = 138.733 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.7 | 6.7 | 6.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13933.944 0 -13933.944 -16672.613 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3453 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: 3453 ave 3453 max 3453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10034 ave 10034 max 10034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482138 ave 482138 max 482138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482138 Ave neighs/atom = 139.629 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) = 6.7 | 6.7 | 6.7 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 -13933.944 -13933.944 52.328994 88.415701 8.9847958 -16672.613 -16672.613 -1334.7825 -48101.161 -581.89508 2.2615619 6224.9427 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3453 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: 3453 ave 3453 max 3453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10034 ave 10034 max 10034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241069 ave 241069 max 241069 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482138 ave 482138 max 482138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482138 Ave neighs/atom = 139.629 Neighbor list builds = 0 Dangerous builds = 0 3453 -13933.944453561 eV 2.26156190069576 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26