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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -34.5039 0) to (42.2549 34.5039 6.99409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05184 4.25355 4.66273 Created 881 atoms create_atoms CPU = 0.000298977 secs 881 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05184 4.25355 4.66273 Created 881 atoms create_atoms CPU = 0.000184774 secs 881 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 = 12 19 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 23 atoms, new total = 1739 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 = 12 19 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) = 5.553 | 5.553 | 5.553 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6959.9373 0 -6959.9373 29027.825 168 0 -7125.1868 0 -7125.1868 -1835.8786 Loop time of 2.55696 on 1 procs for 168 steps with 1739 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 = -6959.93734266 -7125.18070752 -7125.18680011 Force two-norm initial, final = 293.531 0.292491 Force max component initial, final = 58.2456 0.0552103 Final line search alpha, max atom move = 1 0.0552103 Iterations, force evaluations = 168 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5203 | 2.5203 | 2.5203 | 0.0 | 98.57 Neigh | 0.0074849 | 0.0074849 | 0.0074849 | 0.0 | 0.29 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01275 | | | 0.50 Nlocal: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 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: 236614 ave 236614 max 236614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236614 Ave neighs/atom = 136.063 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.553 | 5.553 | 5.553 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168 0 -7125.1868 0 -7125.1868 -1835.8786 20394.193 170 0 -7125.2451 0 -7125.2451 1829.9129 20351.022 Loop time of 0.030849 on 1 procs for 2 steps with 1739 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7125.18680011 -7125.23861538 -7125.24513274 Force two-norm initial, final = 72.7824 8.11755 Force max component initial, final = 64.7003 8.11164 Final line search alpha, max atom move = 4.60708e-05 0.00037371 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030171 | 0.030171 | 0.030171 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005264 | | | 1.71 Nlocal: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6745 ave 6745 max 6745 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: 235972 ave 235972 max 235972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235972 Ave neighs/atom = 135.694 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 = 12 19 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) = 5.688 | 5.688 | 5.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7125.2451 0 -7125.2451 1829.9129 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1739 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: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6748 ave 6748 max 6748 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: 236088 ave 236088 max 236088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236088 Ave neighs/atom = 135.761 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) = 5.688 | 5.688 | 5.688 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 -7125.2451 -7125.2451 42.187327 69.007749 6.9904697 1829.9129 1829.9129 -2.2657353 4853.7289 638.2754 2.2356684 1521.7737 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1739 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: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6748 ave 6748 max 6748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118044 ave 118044 max 118044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236088 ave 236088 max 236088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236088 Ave neighs/atom = 135.761 Neighbor list builds = 0 Dangerous builds = 0 1739 -7125.24513274045 eV 2.23566838732958 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26