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 -41.3933 0) to (17.9223 41.3933 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97408 5.17371 6.33647 Created 396 atoms create_atoms CPU = 0.000282764 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97408 5.17371 6.33647 Created 396 atoms create_atoms CPU = 0.000139952 secs 396 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 = 5 23 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 = 761 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 = 5 23 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) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2975.3107 0 -2975.3107 19733.968 587 0 -3071.7575 0 -3071.7575 -66248.44 Loop time of 3.95724 on 1 procs for 587 steps with 761 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 = -2975.31068614 -3071.75448414 -3071.75749787 Force two-norm initial, final = 63.3618 0.189077 Force max component initial, final = 11.4488 0.0751405 Final line search alpha, max atom move = 1 0.0751405 Iterations, force evaluations = 587 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8677 | 3.8677 | 3.8677 | 0.0 | 97.74 Neigh | 0.027909 | 0.027909 | 0.027909 | 0.0 | 0.71 Comm | 0.037495 | 0.037495 | 0.037495 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02412 | | | 0.61 Nlocal: 761 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4630 ave 4630 max 4630 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: 103202 ave 103202 max 103202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103202 Ave neighs/atom = 135.614 Neighbor list builds = 10 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 : 587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 587 0 -3071.7575 0 -3071.7575 -66248.44 9401.5768 614 0 -3078.5634 0 -3078.5634 -16495.871 9062.9672 Loop time of 0.114132 on 1 procs for 27 steps with 761 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3071.75749787 -3078.56041588 -3078.56339795 Force two-norm initial, final = 492.354 3.14803 Force max component initial, final = 399.903 1.81476 Final line search alpha, max atom move = 0.000218635 0.000396771 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11013 | 0.11013 | 0.11013 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003179 | | | 2.79 Nlocal: 761 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4645 ave 4645 max 4645 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: 103270 ave 103270 max 103270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103270 Ave neighs/atom = 135.703 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 = 5 23 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3078.5634 0 -3078.5634 -16495.871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 761 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: 761 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 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: 107388 ave 107388 max 107388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107388 Ave neighs/atom = 141.114 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) = 5.107 | 5.107 | 5.107 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 -3078.5634 -3078.5634 17.446794 82.786666 6.2747206 -16495.871 -16495.871 -99.891788 -49070.03 -317.69167 2.246477 2625.6041 Loop time of 2.14577e-06 on 1 procs for 0 steps with 761 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: 761 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4773 ave 4773 max 4773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53694 ave 53694 max 53694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107388 ave 107388 max 107388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107388 Ave neighs/atom = 141.114 Neighbor list builds = 0 Dangerous builds = 0 761 -3078.56339794765 eV 2.24647701057123 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26