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 = 3.60812 3.60812 3.60812 Created orthogonal box = (0 -59.071 0) to (41.767 59.071 5.10265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23388 5.73042 5.10265 Created 1078 atoms create_atoms CPU = 0.000858068 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23388 5.73042 5.10265 Created 1078 atoms create_atoms CPU = 0.000715971 secs 1078 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 39 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.224 | 5.224 | 5.224 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8938.1322 0 -8938.1322 5005.7316 78 0 -8979.9695 0 -8979.9695 -5688.8844 Loop time of 0.570277 on 1 procs for 78 steps with 2128 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8938.13215974 -8979.96068381 -8979.96953733 Force two-norm initial, final = 70.4517 0.317243 Force max component initial, final = 20.0216 0.0497562 Final line search alpha, max atom move = 1 0.0497562 Iterations, force evaluations = 78 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55151 | 0.55151 | 0.55151 | 0.0 | 96.71 Neigh | 0.0039608 | 0.0039608 | 0.0039608 | 0.0 | 0.69 Comm | 0.0082192 | 0.0082192 | 0.0082192 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006584 | | | 1.15 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414 ave 8414 max 8414 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: 165224 ave 165224 max 165224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165224 Ave neighs/atom = 77.6429 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.225 | 5.225 | 5.225 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -8979.9695 0 -8979.9695 -5688.8844 25178.684 81 0 -8980.06 0 -8980.06 -3603.7266 25137.976 Loop time of 0.0224791 on 1 procs for 3 steps with 2128 atoms 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8979.96953733 -8980.05780482 -8980.05995519 Force two-norm initial, final = 80.048 1.92319 Force max component initial, final = 80.0259 1.58576 Final line search alpha, max atom move = 0.000101347 0.000160711 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021321 | 0.021321 | 0.021321 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008972 | | | 3.99 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8498 ave 8498 max 8498 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: 165232 ave 165232 max 165232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165232 Ave neighs/atom = 77.6466 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.363 | 5.363 | 5.363 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8980.06 0 -8980.06 -3603.7266 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8498 ave 8498 max 8498 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: 165232 ave 165232 max 165232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165232 Ave neighs/atom = 77.6466 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) = 5.363 | 5.363 | 5.363 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 -8980.06 -8980.06 41.791274 118.14205 5.0914351 -3603.7266 -3603.7266 -65.893309 -10644.44 -100.84686 2.4160317 1076.7125 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82616 ave 82616 max 82616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165232 ave 165232 max 165232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165232 Ave neighs/atom = 77.6466 Neighbor list builds = 0 Dangerous builds = 0 2128 -8980.05995519278 eV 2.41603172218333 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26