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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -42.1542 0) to (9.93506 42.1542 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51948 4.68343 4.68343 Created 218 atoms create_atoms CPU = 0.000117064 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51948 4.68343 4.68343 Created 218 atoms create_atoms CPU = 8.10623e-05 secs 218 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 3 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 430 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1585.3544 0 -1585.3544 93993.08 282 0 -1676.3526 0 -1676.3526 189772.79 Loop time of 1.19252 on 1 procs for 282 steps with 430 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.35439652 -1676.35105235 -1676.35263411 Force two-norm initial, final = 172.007 0.272773 Force max component initial, final = 56.645 0.0362496 Final line search alpha, max atom move = 0.950681 0.0344618 Iterations, force evaluations = 282 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.163 | 1.163 | 1.163 | 0.0 | 97.52 Neigh | 0.0043933 | 0.0043933 | 0.0043933 | 0.0 | 0.37 Comm | 0.017029 | 0.017029 | 0.017029 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00813 | | | 0.68 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4912 ave 4912 max 4912 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: 83192 ave 83192 max 83192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83192 Ave neighs/atom = 193.47 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 : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282 0 -1676.3526 0 -1676.3526 189772.79 3922.8887 962 0 -1719.54 0 -1719.54 -11699.857 4961.9134 Loop time of 1.46444 on 1 procs for 680 steps with 430 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 = -1676.35263411 -1719.53833791 -1719.53998424 Force two-norm initial, final = 575.189 3.96013 Force max component initial, final = 447.845 2.24832 Final line search alpha, max atom move = 0.000532758 0.00119781 Iterations, force evaluations = 680 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.388 | 1.388 | 1.388 | 0.0 | 94.78 Neigh | 0.002296 | 0.002296 | 0.002296 | 0.0 | 0.16 Comm | 0.017761 | 0.017761 | 0.017761 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05635 | | | 3.85 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 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: 71408 ave 71408 max 71408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71408 Ave neighs/atom = 166.065 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 3 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.661 | 4.661 | 4.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1719.54 0 -1719.54 -11699.857 Loop time of 2.14577e-06 on 1 procs for 0 steps with 430 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: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4013 ave 4013 max 4013 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: 65340 ave 65340 max 65340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65340 Ave neighs/atom = 151.953 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) = 4.661 | 4.661 | 4.661 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 -1719.54 -1719.54 11.10913 84.308428 5.2978316 -11699.857 -11699.857 811.76349 -36728.882 817.54651 2.2973583 907.26245 Loop time of 1.90735e-06 on 1 procs for 0 steps with 430 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: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4013 ave 4013 max 4013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32670 ave 32670 max 32670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65340 ave 65340 max 65340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65340 Ave neighs/atom = 151.953 Neighbor list builds = 0 Dangerous builds = 0 430 -1719.53998423536 eV 2.2973582699362 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02