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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -39.2571 0) to (10.6836 39.2571 6.99409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57871 4.36158 4.66273 Created 254 atoms create_atoms CPU = 0.000264883 secs 254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57871 4.36158 4.66273 Created 254 atoms create_atoms CPU = 0.000121117 secs 254 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 = 3 22 2 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 8 atoms, new total = 500 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 = 3 22 2 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) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2037.4762 0 -2037.4762 5016.1031 36 0 -2049.8007 0 -2049.8007 -5060.8293 Loop time of 0.167737 on 1 procs for 36 steps with 500 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2037.47618172 -2049.79946582 -2049.80074875 Force two-norm initial, final = 22.2984 0.135603 Force max component initial, final = 6.11719 0.032546 Final line search alpha, max atom move = 1 0.032546 Iterations, force evaluations = 36 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16526 | 0.16526 | 0.16526 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00102 | | | 0.61 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3679 ave 3679 max 3679 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: 67632 ave 67632 max 67632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67632 Ave neighs/atom = 135.264 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -2049.8007 0 -2049.8007 -5060.8293 5866.764 39 0 -2049.8274 0 -2049.8274 -435.17245 5851.0463 Loop time of 0.015909 on 1 procs for 3 steps with 500 atoms 125.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2049.80074875 -2049.82734111 -2049.82735634 Force two-norm initial, final = 27.9877 0.159257 Force max component initial, final = 20.4834 0.0416446 Final line search alpha, max atom move = 0.00323077 0.000134544 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01538 | 0.01538 | 0.01538 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004039 | | | 2.54 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3685 ave 3685 max 3685 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: 67948 ave 67948 max 67948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67948 Ave neighs/atom = 135.896 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 22 2 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) = 4.673 | 4.673 | 4.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2049.8274 0 -2049.8274 -435.17245 Loop time of 1.19209e-06 on 1 procs for 0 steps with 500 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: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3691 ave 3691 max 3691 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: 67976 ave 67976 max 67976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67976 Ave neighs/atom = 135.952 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) = 4.673 | 4.673 | 4.673 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 -2049.8274 -2049.8274 10.668085 78.514159 6.9855255 -435.17245 -435.17245 9.2898136 -1303.4177 -11.389469 2.2455375 331.88485 Loop time of 1.19209e-06 on 1 procs for 0 steps with 500 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: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3691 ave 3691 max 3691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33988 ave 33988 max 33988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67976 ave 67976 max 67976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67976 Ave neighs/atom = 135.952 Neighbor list builds = 0 Dangerous builds = 0 500 -2049.8273563354 eV 2.24553751905036 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26