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 -38.3729 0) to (46.9925 38.3729 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98087 5.58098 5.97408 Created 1322 atoms create_atoms CPU = 0.00063014 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98087 5.58098 5.97408 Created 1322 atoms create_atoms CPU = 0.000524044 secs 1322 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 22 3 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 44 atoms, new total = 2600 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 22 3 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) = 6.019 | 6.019 | 6.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10306.37 0 -10306.37 -3747.076 648 0 -10485.94 0 -10485.94 -63341.854 Loop time of 13.2586 on 1 procs for 648 steps with 2600 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 = -10306.3703665 -10485.9302608 -10485.9398371 Force two-norm initial, final = 33.3596 0.268429 Force max component initial, final = 7.34302 0.0275081 Final line search alpha, max atom move = 0.883756 0.0243104 Iterations, force evaluations = 648 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.968 | 12.968 | 12.968 | 0.0 | 97.81 Neigh | 0.16017 | 0.16017 | 0.16017 | 0.0 | 1.21 Comm | 0.063906 | 0.063906 | 0.063906 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0669 | | | 0.50 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 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: 357474 ave 357474 max 357474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357474 Ave neighs/atom = 137.49 Neighbor list builds = 16 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 : 648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.022 | 6.022 | 6.022 Mbytes Step Temp E_pair E_mol TotEng Press Volume 648 0 -10485.94 0 -10485.94 -63341.854 32318.145 700 0 -10539.54 0 -10539.54 -18681.228 31379.272 Loop time of 0.617824 on 1 procs for 52 steps with 2600 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10485.9398371 -10539.530016 -10539.5397863 Force two-norm initial, final = 2179.61 18.8599 Force max component initial, final = 2178.38 12.0931 Final line search alpha, max atom move = 0.000195457 0.00236368 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58285 | 0.58285 | 0.58285 | 0.0 | 94.34 Neigh | 0.019252 | 0.019252 | 0.019252 | 0.0 | 3.12 Comm | 0.002898 | 0.002898 | 0.002898 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01282 | | | 2.08 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8113 ave 8113 max 8113 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: 366868 ave 366868 max 366868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366868 Ave neighs/atom = 141.103 Neighbor list builds = 2 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 22 3 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) = 6.159 | 6.159 | 6.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10539.54 0 -10539.54 -18681.228 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2600 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: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8068 ave 8068 max 8068 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: 368470 ave 368470 max 368470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368470 Ave neighs/atom = 141.719 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) = 6.159 | 6.159 | 6.159 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 -10539.54 -10539.54 44.611278 76.745827 9.1652314 -18681.228 -18681.228 492.7571 -55904.923 -631.51699 2.3032386 7113.3271 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2600 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 | | 2.146e-06 | | |100.00 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8068 ave 8068 max 8068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184235 ave 184235 max 184235 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368470 ave 368470 max 368470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368470 Ave neighs/atom = 141.719 Neighbor list builds = 0 Dangerous builds = 0 2600 -10539.5397862743 eV 2.30323861758241 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26