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 -57.6163 0) to (35.2804 57.6163 8.96123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69038 5.57541 5.97415 Created 1489 atoms create_atoms CPU = 0.000711918 secs 1489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69038 5.57541 5.97415 Created 1489 atoms create_atoms CPU = 0.000580788 secs 1489 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 = 10 32 3 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 44 atoms, new total = 2934 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 = 10 32 3 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) = 6.11 | 6.11 | 6.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11325.299 0 -11325.299 -2217.9634 677 0 -11533.974 0 -11533.974 -74689.798 Loop time of 11.7375 on 1 procs for 677 steps with 2934 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 = -11325.2992205 -11533.9635318 -11533.9736416 Force two-norm initial, final = 34.3799 0.338911 Force max component initial, final = 7.78738 0.034588 Final line search alpha, max atom move = 0.747676 0.0258606 Iterations, force evaluations = 677 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.389 | 11.389 | 11.389 | 0.0 | 97.03 Neigh | 0.19657 | 0.19657 | 0.19657 | 0.0 | 1.67 Comm | 0.075758 | 0.075758 | 0.075758 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07576 | | | 0.65 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 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: 402944 ave 402944 max 402944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402944 Ave neighs/atom = 137.336 Neighbor list builds = 17 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 : 677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.494 | 6.494 | 6.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 677 0 -11533.974 0 -11533.974 -74689.798 36431.395 741 0 -11604.696 0 -11604.696 -21034.483 35162.212 Loop time of 0.563236 on 1 procs for 64 steps with 2934 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11533.9736416 -11604.6911824 -11604.695566 Force two-norm initial, final = 2684.59 4.75687 Force max component initial, final = 2664.5 1.05664 Final line search alpha, max atom move = 8.75939e-05 9.25553e-05 Iterations, force evaluations = 64 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53477 | 0.53477 | 0.53477 | 0.0 | 94.95 Neigh | 0.0085568 | 0.0085568 | 0.0085568 | 0.0 | 1.52 Comm | 0.0037127 | 0.0037127 | 0.0037127 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0162 | | | 2.88 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9496 ave 9496 max 9496 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: 410560 ave 410560 max 410560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410560 Ave neighs/atom = 139.932 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 = 10 32 3 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) = 6.632 | 6.632 | 6.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11604.696 0 -11604.696 -21034.483 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2934 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: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9444 ave 9444 max 9444 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: 414624 ave 414624 max 414624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414624 Ave neighs/atom = 141.317 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) = 6.632 | 6.632 | 6.632 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 -11604.696 -11604.696 33.389524 115.23255 9.1388341 -21034.483 -21034.483 -41.240399 -63111.309 49.100425 2.2744018 4537.7323 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2934 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: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207312 ave 207312 max 207312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414624 ave 414624 max 414624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414624 Ave neighs/atom = 141.317 Neighbor list builds = 0 Dangerous builds = 0 2934 -11604.6955659647 eV 2.27440178176331 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12