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 -42.6672 0) to (21.3318 42.6672 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.01924 5.01924 3.65836 Created 274 atoms create_atoms CPU = 0.000225067 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.01924 5.01924 3.65836 Created 274 atoms create_atoms CPU = 0.000102043 secs 274 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 = 6 24 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 5 atoms, new total = 543 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 = 6 24 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2131.464 0 -2131.464 20524.595 156 0 -2167.4977 0 -2167.4977 1254.1703 Loop time of 0.76261 on 1 procs for 156 steps with 543 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2131.46396972 -2167.49557491 -2167.49766202 Force two-norm initial, final = 38.4465 0.138059 Force max component initial, final = 10.7228 0.0252078 Final line search alpha, max atom move = 1 0.0252078 Iterations, force evaluations = 156 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74666 | 0.74666 | 0.74666 | 0.0 | 97.91 Neigh | 0.0036831 | 0.0036831 | 0.0036831 | 0.0 | 0.48 Comm | 0.0079632 | 0.0079632 | 0.0079632 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004306 | | | 0.56 Nlocal: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 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: 74250 ave 74250 max 74250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74250 Ave neighs/atom = 136.74 Neighbor list builds = 2 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 : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156 0 -2167.4977 0 -2167.4977 1254.1703 6659.4326 193 0 -2170.2998 0 -2170.2998 -13880.076 6770.0765 Loop time of 0.117356 on 1 procs for 37 steps with 543 atoms 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.49766202 -2170.29845916 -2170.2997579 Force two-norm initial, final = 155.859 4.6717 Force max component initial, final = 154.091 3.27432 Final line search alpha, max atom move = 0.00514848 0.0168578 Iterations, force evaluations = 37 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11232 | 0.11232 | 0.11232 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003901 | | | 3.32 Nlocal: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 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: 74676 ave 74676 max 74676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74676 Ave neighs/atom = 137.525 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 = 6 24 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) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2170.2998 0 -2170.2998 -13880.076 Loop time of 1.19209e-06 on 1 procs for 0 steps with 543 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 | | 1.192e-06 | | |100.00 Nlocal: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4882 ave 4882 max 4882 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: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 137.956 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) = 4.643 | 4.643 | 4.643 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 -2170.2998 -2170.2998 21.000702 85.334317 3.7777746 -13880.076 -13880.076 -735.37534 -40104.675 -800.17846 2.2950402 413.78739 Loop time of 9.53674e-07 on 1 procs for 0 steps with 543 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: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4882 ave 4882 max 4882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37455 ave 37455 max 37455 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74910 ave 74910 max 74910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74910 Ave neighs/atom = 137.956 Neighbor list builds = 0 Dangerous builds = 0 543 -2170.29975789781 eV 2.29504015105625 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