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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -38.5993 0) to (27.2912 38.5993 5.11212) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26673 6.09405 5.11212 Created 458 atoms create_atoms CPU = 0.000413895 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26673 6.09405 5.11212 Created 458 atoms create_atoms CPU = 0.000253916 secs 458 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 5 14 1 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 906 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 5 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 6.24 | 6.24 | 6.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3171.6457 0 -3171.6457 7976.6686 35 0 -3193.0581 0 -3193.0581 -3610.9035 Loop time of 0.712426 on 1 procs for 35 steps with 906 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 = -3171.6456649 -3193.05495866 -3193.05806367 Force two-norm initial, final = 30.8346 0.164045 Force max component initial, final = 8.17693 0.0427329 Final line search alpha, max atom move = 1 0.0427329 Iterations, force evaluations = 35 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69562 | 0.69562 | 0.69562 | 0.0 | 97.64 Neigh | 0.010945 | 0.010945 | 0.010945 | 0.0 | 1.54 Comm | 0.0042303 | 0.0042303 | 0.0042303 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001635 | | | 0.23 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10677 ave 10677 max 10677 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: 415992 ave 415992 max 415992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415992 Ave neighs/atom = 459.152 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.24 | 6.24 | 6.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -3193.0581 0 -3193.0581 -3610.9035 10770.432 38 0 -3193.0868 0 -3193.0868 -775.4521 10747.538 Loop time of 0.073719 on 1 procs for 3 steps with 906 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3193.05806367 -3193.08528343 -3193.08677733 Force two-norm initial, final = 31.5749 0.173306 Force max component initial, final = 27.309 0.0418216 Final line search alpha, max atom move = 0.000184123 7.70032e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072369 | 0.072369 | 0.072369 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009856 | | | 1.34 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10677 ave 10677 max 10677 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: 416676 ave 416676 max 416676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416676 Ave neighs/atom = 459.907 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 5 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 6.378 | 6.378 | 6.378 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3193.0868 0 -3193.0868 -775.4521 Loop time of 2.14577e-06 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10677 ave 10677 max 10677 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: 417168 ave 417168 max 417168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417168 Ave neighs/atom = 460.45 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) = 6.378 | 6.378 | 6.378 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 -3193.0868 -3193.0868 27.234932 77.198517 5.1117984 -775.4521 -775.4521 -1.2284398 -2322.2493 -2.8785497 2.2847077 658.03607 Loop time of 2.14577e-06 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10677 ave 10677 max 10677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208584 ave 208584 max 208584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417168 ave 417168 max 417168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417168 Ave neighs/atom = 460.45 Neighbor list builds = 0 Dangerous builds = 0 906 -3193.08677732516 eV 2.28470765453402 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00