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 = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -70.07 0) to (28.6043 70.07 9.90882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.86503 6.07238 6.60588 Created 1205 atoms create_atoms CPU = 0.000660181 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.86503 6.07238 6.60588 Created 1205 atoms create_atoms CPU = 0.000531912 secs 1205 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 33 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2384 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.089 | 6.089 | 6.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8102.4051 0 -8102.4051 116.26561 20 0 -8115.5542 0 -8115.5542 -1917.6409 Loop time of 0.326925 on 1 procs for 20 steps with 2384 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8102.40508435 -8115.54629502 -8115.5541885 Force two-norm initial, final = 13.7093 0.188236 Force max component initial, final = 2.44268 0.0211479 Final line search alpha, max atom move = 1 0.0211479 Iterations, force evaluations = 20 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31107 | 0.31107 | 0.31107 | 0.0 | 95.15 Neigh | 0.011639 | 0.011639 | 0.011639 | 0.0 | 3.56 Comm | 0.0021617 | 0.0021617 | 0.0021617 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002055 | | | 0.63 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 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: 335896 ave 335896 max 335896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335896 Ave neighs/atom = 140.896 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 : 20 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 20 0 -8115.5542 0 -8115.5542 -1917.6409 39720.579 22 0 -8115.6057 0 -8115.6057 -202.14643 39633.791 Loop time of 0.0380962 on 1 procs for 2 steps with 2384 atoms 105.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8115.5541885 -8115.6031282 -8115.60567474 Force two-norm initial, final = 66.1249 4.8517 Force max component initial, final = 53.1893 4.72156 Final line search alpha, max atom move = 7.56539e-05 0.000357204 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037105 | 0.037105 | 0.037105 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007741 | | | 2.03 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 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: 336052 ave 336052 max 336052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336052 Ave neighs/atom = 140.961 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.226 | 6.226 | 6.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8115.6057 0 -8115.6057 -202.14643 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 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: 336254 ave 336254 max 336254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336254 Ave neighs/atom = 141.046 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 -8115.6057 -8115.6057 28.580823 140.14 9.8952957 -202.14643 -202.14643 190.70998 -752.76326 -44.385989 2.6452944 796.77463 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168127 ave 168127 max 168127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336254 ave 336254 max 336254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336254 Ave neighs/atom = 141.046 Neighbor list builds = 0 Dangerous builds = 0 2384 -8115.6056747379 eV 2.64529440631512 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00