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 -67.4606 0) to (33.7285 67.4606 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15847 5.15847 3.65836 Created 682 atoms create_atoms CPU = 0.000339985 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15847 5.15847 3.65836 Created 682 atoms create_atoms CPU = 0.000209808 secs 682 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 = 10 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 6 atoms, new total = 1358 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 = 10 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) = 5.096 | 5.096 | 5.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5382.5297 0 -5382.5297 8424.3713 469 0 -5439.8232 0 -5439.8232 -8667.637 Loop time of 5.68648 on 1 procs for 469 steps with 1358 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5382.5296789 -5439.81812294 -5439.82320032 Force two-norm initial, final = 27.4624 0.226951 Force max component initial, final = 6.793 0.0644603 Final line search alpha, max atom move = 1 0.0644603 Iterations, force evaluations = 469 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5755 | 5.5755 | 5.5755 | 0.0 | 98.05 Neigh | 0.032734 | 0.032734 | 0.032734 | 0.0 | 0.58 Comm | 0.050014 | 0.050014 | 0.050014 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02825 | | | 0.50 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9447 ave 9447 max 9447 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: 190278 ave 190278 max 190278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190278 Ave neighs/atom = 140.116 Neighbor list builds = 7 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press Volume 469 0 -5439.8232 0 -5439.8232 -8667.637 16648.057 520 0 -5466.1543 0 -5466.1543 -17960.455 16774.918 Loop time of 0.359966 on 1 procs for 51 steps with 1358 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 = -5439.82320032 -5466.14909041 -5466.15433847 Force two-norm initial, final = 760.693 4.3537 Force max component initial, final = 623.968 1.37331 Final line search alpha, max atom move = 0.000115482 0.000158592 Iterations, force evaluations = 51 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34135 | 0.34135 | 0.34135 | 0.0 | 94.83 Neigh | 0.0055101 | 0.0055101 | 0.0055101 | 0.0 | 1.53 Comm | 0.0029624 | 0.0029624 | 0.0029624 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01014 | | | 2.82 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9527 ave 9527 max 9527 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: 190982 ave 190982 max 190982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190982 Ave neighs/atom = 140.635 Neighbor list builds = 1 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 = 9 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) = 5.234 | 5.234 | 5.234 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5466.1543 0 -5466.1543 -17960.455 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 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: 190878 ave 190878 max 190878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190878 Ave neighs/atom = 140.558 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) = 5.234 | 5.234 | 5.234 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 -5466.1543 -5466.1543 32.344329 134.92115 3.8439898 -17960.455 -17960.455 70.898178 -53814.442 -137.82009 2.2675748 483.83484 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9552 ave 9552 max 9552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95439 ave 95439 max 95439 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190878 ave 190878 max 190878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190878 Ave neighs/atom = 140.558 Neighbor list builds = 0 Dangerous builds = 0 1358 -5466.15433847243 eV 2.26757477711167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26