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 -55.7262 0) to (27.8613 55.7262 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80367 4.80367 3.65836 Created 466 atoms create_atoms CPU = 0.000202894 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80367 4.80367 3.65836 Created 466 atoms create_atoms CPU = 9.799e-05 secs 466 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 = 8 31 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 6 atoms, new total = 926 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 = 8 31 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) = 4.982 | 4.982 | 4.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3659.0938 0 -3659.0938 11636.051 158 0 -3699.6592 0 -3699.6592 -2032.351 Loop time of 1.32653 on 1 procs for 158 steps with 926 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 = -3659.09382647 -3699.65554221 -3699.65915024 Force two-norm initial, final = 30.3842 0.189163 Force max component initial, final = 6.55877 0.0442426 Final line search alpha, max atom move = 1 0.0442426 Iterations, force evaluations = 158 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3017 | 1.3017 | 1.3017 | 0.0 | 98.13 Neigh | 0.0068948 | 0.0068948 | 0.0068948 | 0.0 | 0.52 Comm | 0.01121 | 0.01121 | 0.01121 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006702 | | | 0.51 Nlocal: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6279 ave 6279 max 6279 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: 126826 ave 126826 max 126826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126826 Ave neighs/atom = 136.961 Neighbor list builds = 2 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 : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158 0 -3699.6592 0 -3699.6592 -2032.351 11359.98 197 0 -3707.0863 0 -3707.0863 -9606.0553 11416.594 Loop time of 0.14681 on 1 procs for 39 steps with 926 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3699.65915024 -3707.08355526 -3707.08626701 Force two-norm initial, final = 297.045 4.34037 Force max component initial, final = 267.285 2.27418 Final line search alpha, max atom move = 0.000501052 0.00113948 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1418 | 0.1418 | 0.1418 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003855 | | | 2.63 Nlocal: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6283 ave 6283 max 6283 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: 127088 ave 127088 max 127088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127088 Ave neighs/atom = 137.244 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 = 8 31 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) = 5.122 | 5.122 | 5.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3707.0863 0 -3707.0863 -9606.0553 Loop time of 9.53674e-07 on 1 procs for 0 steps with 926 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: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344 ave 6344 max 6344 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: 128624 ave 128624 max 128624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128624 Ave neighs/atom = 138.903 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) = 5.122 | 5.122 | 5.122 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 -3707.0863 -3707.0863 26.984012 111.45243 3.796125 -9606.0553 -9606.0553 295.91549 -28782.91 -331.17155 2.2561326 589.64314 Loop time of 9.53674e-07 on 1 procs for 0 steps with 926 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: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64312 ave 64312 max 64312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128624 ave 128624 max 128624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128624 Ave neighs/atom = 138.903 Neighbor list builds = 0 Dangerous builds = 0 926 -3707.08626701227 eV 2.2561326375104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26