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 -36.5689 0) to (18.283 36.5689 2.85532) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01334 4.01334 2.85532 Created 165 atoms create_atoms CPU = 0.000150919 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01334 4.01334 2.85532 Created 165 atoms create_atoms CPU = 3.91006e-05 secs 165 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 = 6 21 1 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 4 atoms, new total = 326 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 = 6 21 1 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) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1310.9978 0 -1310.9978 26220.899 62 0 -1338.0938 0 -1338.0938 -6081.2917 Loop time of 0.188865 on 1 procs for 62 steps with 326 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1310.99778079 -1338.09281218 -1338.09377208 Force two-norm initial, final = 108.181 0.0999307 Force max component initial, final = 60.8371 0.0268628 Final line search alpha, max atom move = 1 0.0268628 Iterations, force evaluations = 62 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18402 | 0.18402 | 0.18402 | 0.0 | 97.43 Neigh | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.47 Comm | 0.0026801 | 0.0026801 | 0.0026801 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001281 | | | 0.68 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3933 ave 3933 max 3933 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: 44782 ave 44782 max 44782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44782 Ave neighs/atom = 137.368 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.447 | 4.447 | 4.447 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -1338.0938 0 -1338.0938 -6081.2917 3818.0732 66 0 -1338.1187 0 -1338.1187 -1025.5039 3806.7133 Loop time of 0.0136991 on 1 procs for 4 steps with 326 atoms 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1338.09377208 -1338.11861839 -1338.11870423 Force two-norm initial, final = 19.2718 0.115002 Force max component initial, final = 16.6435 0.0299315 Final line search alpha, max atom move = 0.000846181 2.53274e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013106 | 0.013106 | 0.013106 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004387 | | | 3.20 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3892 ave 3892 max 3892 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: 44708 ave 44708 max 44708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44708 Ave neighs/atom = 137.141 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 = 6 21 1 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) = 4.585 | 4.585 | 4.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1338.1187 0 -1338.1187 -1025.5039 Loop time of 1.19209e-06 on 1 procs for 0 steps with 326 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: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3895 ave 3895 max 3895 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: 44764 ave 44764 max 44764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44764 Ave neighs/atom = 137.313 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) = 4.585 | 4.585 | 4.585 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 -1338.1187 -1338.1187 18.284154 73.137705 2.8466493 -1025.5039 -1025.5039 2.2975593 -3082.8132 4.0039094 2.2634045 115.3371 Loop time of 1.90735e-06 on 1 procs for 0 steps with 326 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 | | 1.907e-06 | | |100.00 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3895 ave 3895 max 3895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44764 ave 44764 max 44764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44764 Ave neighs/atom = 137.313 Neighbor list builds = 0 Dangerous builds = 0 326 -1338.11870423249 eV 2.26340446202634 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