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 -67.8562 0) to (23.9895 67.8562 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13685 6.31187 5.17371 Created 690 atoms create_atoms CPU = 0.000682116 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13685 6.31187 5.17371 Created 690 atoms create_atoms CPU = 0.000522137 secs 690 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 = 7 38 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 = 1374 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 = 7 38 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) = 5.127 | 5.127 | 5.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5466.0648 0 -5466.0648 4124.1374 523 0 -5538.2942 0 -5538.2942 -54980.627 Loop time of 6.29069 on 1 procs for 523 steps with 1374 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 = -5466.06479996 -5538.28874614 -5538.29415431 Force two-norm initial, final = 31.1201 0.246472 Force max component initial, final = 7.73594 0.031236 Final line search alpha, max atom move = 1 0.031236 Iterations, force evaluations = 523 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1544 | 6.1544 | 6.1544 | 0.0 | 97.83 Neigh | 0.040504 | 0.040504 | 0.040504 | 0.0 | 0.64 Comm | 0.05918 | 0.05918 | 0.05918 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03659 | | | 0.58 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8426 ave 8426 max 8426 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: 187960 ave 187960 max 187960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187960 Ave neighs/atom = 136.798 Neighbor list builds = 8 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 : 523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press Volume 523 0 -5538.2942 0 -5538.2942 -54980.627 16843.911 596 0 -5570.206 0 -5570.206 -24876.183 16697.465 Loop time of 0.437002 on 1 procs for 73 steps with 1374 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5538.29415431 -5570.20181371 -5570.20598231 Force two-norm initial, final = 1040.46 4.61732 Force max component initial, final = 1040.44 2.04293 Final line search alpha, max atom move = 0.000182869 0.000373589 Iterations, force evaluations = 73 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41597 | 0.41597 | 0.41597 | 0.0 | 95.19 Neigh | 0.0044849 | 0.0044849 | 0.0044849 | 0.0 | 1.03 Comm | 0.0036926 | 0.0036926 | 0.0036926 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01286 | | | 2.94 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8602 ave 8602 max 8602 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: 191404 ave 191404 max 191404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191404 Ave neighs/atom = 139.304 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 = 7 38 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) = 5.258 | 5.258 | 5.258 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5570.206 0 -5570.206 -24876.183 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1374 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 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: 191652 ave 191652 max 191652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191652 Ave neighs/atom = 139.485 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) = 5.258 | 5.258 | 5.258 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 -5570.206 -5570.206 22.614462 135.71244 5.4405728 -24876.183 -24876.183 114.17121 -74536.583 -206.13725 2.3956569 2047.1034 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1374 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95826 ave 95826 max 95826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191652 ave 191652 max 191652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191652 Ave neighs/atom = 139.485 Neighbor list builds = 0 Dangerous builds = 0 1374 -5570.20598230507 eV 2.39565686016733 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