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 -64.6233 0) to (37.3081 64.6233 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73972 5.7992 6.33647 Created 1252 atoms create_atoms CPU = 0.000809908 secs 1252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73972 5.7992 6.33647 Created 1252 atoms create_atoms CPU = 0.00071907 secs 1252 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 2475 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.133 | 6.133 | 6.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9820.751 0 -9820.751 2307.4954 482 0 -9999.1786 0 -9999.1786 -61253.508 Loop time of 7.40381 on 1 procs for 482 steps with 2475 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 = -9820.75099994 -9999.16911982 -9999.17863206 Force two-norm initial, final = 50.6598 0.263476 Force max component initial, final = 12.6852 0.0563773 Final line search alpha, max atom move = 1 0.0563773 Iterations, force evaluations = 482 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1652 | 7.1652 | 7.1652 | 0.0 | 96.78 Neigh | 0.12526 | 0.12526 | 0.12526 | 0.0 | 1.69 Comm | 0.066719 | 0.066719 | 0.066719 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04666 | | | 0.63 Nlocal: 2475 ave 2475 max 2475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10739 ave 10739 max 10739 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: 380176 ave 380176 max 380176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380176 Ave neighs/atom = 153.606 Neighbor list builds = 12 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 : 482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press Volume 482 0 -9999.1786 0 -9999.1786 -61253.508 30554.151 516 0 -10025.771 0 -10025.771 -11634.932 29450.725 Loop time of 0.338316 on 1 procs for 34 steps with 2475 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9999.17863206 -10025.7615324 -10025.7707426 Force two-norm initial, final = 1652.31 5.97943 Force max component initial, final = 1476.1 1.60472 Final line search alpha, max atom move = 6.68742e-05 0.000107314 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31418 | 0.31418 | 0.31418 | 0.0 | 92.87 Neigh | 0.011913 | 0.011913 | 0.011913 | 0.0 | 3.52 Comm | 0.0026209 | 0.0026209 | 0.0026209 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009603 | | | 2.84 Nlocal: 2475 ave 2475 max 2475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10925 ave 10925 max 10925 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: 390032 ave 390032 max 390032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390032 Ave neighs/atom = 157.589 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.274 | 6.274 | 6.274 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10025.771 0 -10025.771 -11634.932 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2475 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: 2475 ave 2475 max 2475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10900 ave 10900 max 10900 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: 390930 ave 390930 max 390930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390930 Ave neighs/atom = 157.952 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) = 6.274 | 6.274 | 6.274 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 -10025.771 -10025.771 36.057297 129.24653 6.3195175 -11634.932 -11634.932 32.355481 -34850.086 -87.066264 2.2378064 6293.7625 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2475 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: 2475 ave 2475 max 2475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10900 ave 10900 max 10900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195465 ave 195465 max 195465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390930 ave 390930 max 390930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390930 Ave neighs/atom = 157.952 Neighbor list builds = 0 Dangerous builds = 0 2475 -10025.7707426115 eV 2.23780641493215 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07