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 -65.8542 0) to (46.5634 65.8542 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32342 6.09727 5.17371 Created 1299 atoms create_atoms CPU = 0.000659943 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32342 6.09727 5.17371 Created 1299 atoms create_atoms CPU = 0.00057292 secs 1299 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 = 13 37 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 31 atoms, new total = 2567 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 = 13 37 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) = 6.14 | 6.14 | 6.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10213.053 0 -10213.053 -1437.5684 1384 0 -10408.434 0 -10408.434 -74256.045 Loop time of 30.2693 on 1 procs for 1384 steps with 2567 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10213.0528634 -10408.4243854 -10408.4344815 Force two-norm initial, final = 25.161 0.323942 Force max component initial, final = 7.18274 0.0308432 Final line search alpha, max atom move = 0.869199 0.0268089 Iterations, force evaluations = 1384 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.658 | 29.658 | 29.658 | 0.0 | 97.98 Neigh | 0.23617 | 0.23617 | 0.23617 | 0.0 | 0.78 Comm | 0.22374 | 0.22374 | 0.22374 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1515 | | | 0.50 Nlocal: 2567 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11888 ave 11888 max 11888 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: 346006 ave 346006 max 346006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346006 Ave neighs/atom = 134.79 Neighbor list builds = 25 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 : 1384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.141 | 6.141 | 6.141 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1384 0 -10408.434 0 -10408.434 -74256.045 31729.28 1424 0 -10457.806 0 -10457.806 -7056.0866 30211.32 Loop time of 0.483605 on 1 procs for 40 steps with 2567 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10408.4344815 -10457.8047774 -10457.8064701 Force two-norm initial, final = 2272.62 6.5387 Force max component initial, final = 1931.92 4.60999 Final line search alpha, max atom move = 8.53479e-05 0.000393453 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46906 | 0.46906 | 0.46906 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003041 | 0.003041 | 0.003041 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01151 | | | 2.38 Nlocal: 2567 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11881 ave 11881 max 11881 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: 345958 ave 345958 max 345958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345958 Ave neighs/atom = 134.771 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 = 13 37 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) = 6.277 | 6.277 | 6.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10457.806 0 -10457.806 -7056.0866 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2567 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: 2567 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12259 ave 12259 max 12259 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: 356764 ave 356764 max 356764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356764 Ave neighs/atom = 138.981 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) = 6.277 | 6.277 | 6.277 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 -10457.806 -10457.806 46.135446 131.70845 4.9718879 -7056.0866 -7056.0866 -92.425228 -20840.893 -234.94146 2.2584444 7126.7771 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2567 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: 2567 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12259 ave 12259 max 12259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178382 ave 178382 max 178382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356764 ave 356764 max 356764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356764 Ave neighs/atom = 138.981 Neighbor list builds = 0 Dangerous builds = 0 2567 -10457.8064700818 eV 2.25844439684949 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26