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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -63.4849 0) to (38.8739 63.4849 9.87398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26998 6.14331 6.58265 Created 1492 atoms create_atoms CPU = 0.000743151 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26998 6.14331 6.58265 Created 1492 atoms create_atoms CPU = 0.00063014 secs 1492 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 34 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2962 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.089 | 6.089 | 6.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9870.3109 0 -9870.3109 4555.5968 52 0 -9933.5883 0 -9933.5883 -1194.7456 Loop time of 0.676823 on 1 procs for 52 steps with 2962 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9870.31094291 -9933.57897247 -9933.58832973 Force two-norm initial, final = 52.1866 0.262365 Force max component initial, final = 8.8693 0.0943846 Final line search alpha, max atom move = 0.952191 0.0898722 Iterations, force evaluations = 52 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65316 | 0.65316 | 0.65316 | 0.0 | 96.50 Neigh | 0.011635 | 0.011635 | 0.011635 | 0.0 | 1.72 Comm | 0.005487 | 0.005487 | 0.005487 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006546 | | | 0.97 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8977 ave 8977 max 8977 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: 390278 ave 390278 max 390278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390278 Ave neighs/atom = 131.762 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.089 | 6.089 | 6.089 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -9933.5883 0 -9933.5883 -1194.7456 48736.078 54 0 -9933.6234 0 -9933.6234 -335.43436 48679.952 Loop time of 0.0320461 on 1 procs for 2 steps with 2962 atoms 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9933.58832973 -9933.61785072 -9933.62342463 Force two-norm initial, final = 51.4471 3.49028 Force max component initial, final = 49.177 2.78904 Final line search alpha, max atom move = 8.36175e-05 0.000233213 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03094 | 0.03094 | 0.03094 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008652 | | | 2.70 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8945 ave 8945 max 8945 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: 390214 ave 390214 max 390214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390214 Ave neighs/atom = 131.74 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.226 | 6.226 | 6.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9933.6234 0 -9933.6234 -335.43436 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8945 ave 8945 max 8945 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: 390266 ave 390266 max 390266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390266 Ave neighs/atom = 131.758 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) = 6.226 | 6.226 | 6.226 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 -9933.6234 -9933.6234 38.885367 126.9697 9.859703 -335.43436 -335.43436 -68.531044 -846.11064 -91.661406 2.5691839 1569.2155 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8945 ave 8945 max 8945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195133 ave 195133 max 195133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390266 ave 390266 max 390266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390266 Ave neighs/atom = 131.758 Neighbor list builds = 0 Dangerous builds = 0 2962 -9933.6234246339 eV 2.56918387567723 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00