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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -40.785 0) to (28.8374 40.785 4.03804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52351 3.59843 4.03804 Created 410 atoms create_atoms CPU = 0.000353813 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52351 3.59843 4.03804 Created 410 atoms create_atoms CPU = 0.00016284 secs 410 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 = 8 23 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 812 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 = 8 23 2 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) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3303.2808 0 -3303.2808 12805.431 16 0 -3330.7632 0 -3330.7632 -1512.4591 Loop time of 0.063879 on 1 procs for 16 steps with 812 atoms 109.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3303.28080992 -3330.76114804 -3330.76323772 Force two-norm initial, final = 43.5633 0.141327 Force max component initial, final = 11.4801 0.0257347 Final line search alpha, max atom move = 1 0.0257347 Iterations, force evaluations = 16 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062465 | 0.062465 | 0.062465 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005615 | | | 0.88 Nlocal: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 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: 110008 ave 110008 max 110008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110008 Ave neighs/atom = 135.478 Neighbor list builds = 0 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -3330.7632 0 -3330.7632 -1512.4591 9498.5444 18 0 -3330.7692 0 -3330.7692 16.165988 9490.2163 Loop time of 0.01531 on 1 procs for 2 steps with 812 atoms 130.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3330.76323772 -3330.76897721 -3330.76923008 Force two-norm initial, final = 15.5776 0.141552 Force max component initial, final = 14.6094 0.0273232 Final line search alpha, max atom move = 0.000424615 1.16018e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014538 | 0.014538 | 0.014538 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005317 | | | 3.47 Nlocal: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 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: 110620 ave 110620 max 110620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110620 Ave neighs/atom = 136.232 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 23 2 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) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3330.7692 0 -3330.7692 16.165988 Loop time of 1.90735e-06 on 1 procs for 0 steps with 812 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: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 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: 110620 ave 110620 max 110620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110620 Ave neighs/atom = 136.232 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) = 5.082 | 5.082 | 5.082 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 -3330.7692 -3330.7692 28.834761 81.570097 4.0348628 16.165988 16.165988 -1.5995045 49.545997 0.5514722 2.2897109 411.76673 Loop time of 9.53674e-07 on 1 procs for 0 steps with 812 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: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55310 ave 55310 max 55310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110620 ave 110620 max 110620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110620 Ave neighs/atom = 136.232 Neighbor list builds = 0 Dangerous builds = 0 812 -3330.76923007931 eV 2.28971089072648 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00