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 -29.1216 0) to (25.2175 29.1216 4.94557) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52623 4.4798 4.94557 Created 315 atoms create_atoms CPU = 0.000258923 secs 315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52623 4.4798 4.94557 Created 316 atoms create_atoms CPU = 0.000138998 secs 316 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 = 7 16 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 9 atoms, new total = 622 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 = 7 16 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2465.379 0 -2465.379 49710.069 37 0 -2545.6689 0 -2545.6689 612.43872 Loop time of 0.198099 on 1 procs for 37 steps with 622 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2465.37904542 -2545.66643609 -2545.66887167 Force two-norm initial, final = 156.528 0.186108 Force max component initial, final = 41.0461 0.0321989 Final line search alpha, max atom move = 0.938823 0.0302291 Iterations, force evaluations = 37 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19249 | 0.19249 | 0.19249 | 0.0 | 97.17 Neigh | 0.0026329 | 0.0026329 | 0.0026329 | 0.0 | 1.33 Comm | 0.001837 | 0.001837 | 0.001837 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001135 | | | 0.57 Nlocal: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 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: 85194 ave 85194 max 85194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85194 Ave neighs/atom = 136.968 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -2545.6689 0 -2545.6689 612.43872 7263.7964 39 0 -2545.6737 0 -2545.6737 831.747 7262.7634 Loop time of 0.0159969 on 1 procs for 2 steps with 622 atoms 125.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2545.66887167 -2545.67369588 -2545.67370374 Force two-norm initial, final = 9.69039 0.203462 Force max component initial, final = 7.68027 0.062139 Final line search alpha, max atom move = 0.00261663 0.000162595 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015506 | 0.015506 | 0.015506 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003705 | | | 2.32 Nlocal: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242 ave 4242 max 4242 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: 85346 ave 85346 max 85346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85346 Ave neighs/atom = 137.212 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 = 7 16 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) = 4.657 | 4.657 | 4.657 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2545.6737 0 -2545.6737 831.747 Loop time of 9.53674e-07 on 1 procs for 0 steps with 622 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: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242 ave 4242 max 4242 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: 85370 ave 85370 max 85370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85370 Ave neighs/atom = 137.251 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) = 4.657 | 4.657 | 4.657 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 -2545.6737 -2545.6737 25.19807 58.243135 4.9486857 831.747 831.747 -10.014604 2518.9722 -13.716596 2.240372 532.09533 Loop time of 1.90735e-06 on 1 procs for 0 steps with 622 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: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242 ave 4242 max 4242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42685 ave 42685 max 42685 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85370 ave 85370 max 85370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85370 Ave neighs/atom = 137.251 Neighbor list builds = 0 Dangerous builds = 0 622 -2545.67370373735 eV 2.24037197172732 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