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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -62.5185 0) to (31.2574 62.5185 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.71002 4.71002 3.6584 Created 586 atoms create_atoms CPU = 0.00019598 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.71002 4.71002 3.6584 Created 586 atoms create_atoms CPU = 0.000181913 secs 586 atoms in group lower Displacing atoms ... 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 = 9 35 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 = 1167 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 = 9 35 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) = 5.053 | 5.053 | 5.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4479.8239 0 -4479.8239 16326.2 193 0 -4534.4181 0 -4534.4181 -3364.45 Loop time of 1.43575 on 1 procs for 193 steps with 1167 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4479.82386017 -4534.41435526 -4534.41806591 Force two-norm initial, final = 50.4405 0.185671 Force max component initial, final = 11.7839 0.0602944 Final line search alpha, max atom move = 1 0.0602944 Iterations, force evaluations = 193 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 97.34 Neigh | 0.0088971 | 0.0088971 | 0.0088971 | 0.0 | 0.62 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01033 | | | 0.72 Nlocal: 1167 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8438 ave 8438 max 8438 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: 158896 ave 158896 max 158896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158896 Ave neighs/atom = 136.158 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 : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.053 | 5.053 | 5.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193 0 -4534.4181 0 -4534.4181 -3364.45 14298.257 239 0 -4543.77 0 -4543.77 -11213.339 14356.957 Loop time of 0.167126 on 1 procs for 46 steps with 1167 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4534.41806591 -4543.76622582 -4543.76996078 Force two-norm initial, final = 369.421 4.27981 Force max component initial, final = 332.684 3.55672 Final line search alpha, max atom move = 0.000245669 0.000873778 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15466 | 0.15466 | 0.15466 | 0.0 | 92.54 Neigh | 0.003165 | 0.003165 | 0.003165 | 0.0 | 1.89 Comm | 0.0021999 | 0.0021999 | 0.0021999 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007105 | | | 4.25 Nlocal: 1167 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8523 ave 8523 max 8523 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: 161994 ave 161994 max 161994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161994 Ave neighs/atom = 138.812 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 35 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) = 5.192 | 5.192 | 5.192 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4543.77 0 -4543.77 -11213.339 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1167 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: 1167 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8523 ave 8523 max 8523 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: 161962 ave 161962 max 161962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161962 Ave neighs/atom = 138.785 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) = 5.192 | 5.192 | 5.192 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 -4543.77 -4543.77 30.271956 125.03697 3.7930054 -11213.339 -11213.339 -384.40182 -33244.919 -10.695945 2.2813366 689.13422 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1167 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: 1167 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80981 ave 80981 max 80981 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161962 ave 161962 max 161962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161962 Ave neighs/atom = 138.785 Neighbor list builds = 0 Dangerous builds = 0 1167 -4543.7699607826 eV 2.28133660282166 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01