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 -44.9686 0) to (27.5358 44.9686 6.99409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44125 4.35152 4.66273 Created 747 atoms create_atoms CPU = 0.000414848 secs 747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44125 4.35152 4.66273 Created 747 atoms create_atoms CPU = 0.000289917 secs 747 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 25 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 15 atoms, new total = 1479 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 25 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) = 5.52 | 5.52 | 5.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5931.7325 0 -5931.7325 29499.864 58 0 -6069.6443 0 -6069.6443 -3435.1083 Loop time of 0.629912 on 1 procs for 58 steps with 1479 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5931.73248187 -6069.63989861 -6069.64434413 Force two-norm initial, final = 236.818 0.245822 Force max component initial, final = 42.4557 0.0445241 Final line search alpha, max atom move = 1 0.0445241 Iterations, force evaluations = 58 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62181 | 0.62181 | 0.62181 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046594 | 0.0046594 | 0.0046594 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003446 | | | 0.55 Nlocal: 1479 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 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: 200402 ave 200402 max 200402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200402 Ave neighs/atom = 135.498 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.52 | 5.52 | 5.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -6069.6443 0 -6069.6443 -3435.1083 17320.762 60 0 -6069.6953 0 -6069.6953 335.35542 17283.122 Loop time of 0.021554 on 1 procs for 2 steps with 1479 atoms 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6069.64434413 -6069.69384805 -6069.69534442 Force two-norm initial, final = 66.2492 2.36464 Force max component initial, final = 51.2525 2.19288 Final line search alpha, max atom move = 9.85132e-05 0.000216027 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021018 | 0.021018 | 0.021018 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003951 | | | 1.83 Nlocal: 1479 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6863 ave 6863 max 6863 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: 201262 ave 201262 max 201262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201262 Ave neighs/atom = 136.08 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 25 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) = 5.658 | 5.658 | 5.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6069.6953 0 -6069.6953 335.35542 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1479 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: 1479 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6863 ave 6863 max 6863 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: 201380 ave 201380 max 201380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201380 Ave neighs/atom = 136.16 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) = 5.658 | 5.658 | 5.658 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 -6069.6953 -6069.6953 27.501159 89.937106 6.9876682 335.35542 335.35542 -78.148815 881.11802 203.09705 2.2442749 923.85886 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1479 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: 1479 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6863 ave 6863 max 6863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100690 ave 100690 max 100690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201380 ave 201380 max 201380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201380 Ave neighs/atom = 136.16 Neighbor list builds = 0 Dangerous builds = 0 1479 -6069.69534442004 eV 2.24427487414685 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