LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -62.3951 0) to (31.1956 62.3951 3.86934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.27925 5.27925 3.86934 Created 521 atoms create_atoms CPU = 0.000236988 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.27925 5.27925 3.86934 Created 521 atoms create_atoms CPU = 0.000101089 secs 521 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 8 31 1 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1031 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.038 | 5.038 | 5.038 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3270.9495 0 -3270.9495 3598.0489 320 0 -3293.6755 0 -3293.6755 -6118.8032 Loop time of 2.49098 on 1 procs for 320 steps with 1031 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3270.94946947 -3293.67545989 -3293.67545989 Force two-norm initial, final = 44.8641 1.77382e-05 Force max component initial, final = 12.2623 3.068e-06 Final line search alpha, max atom move = 1 3.068e-06 Iterations, force evaluations = 320 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4483 | 2.4483 | 2.4483 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02751 | 0.02751 | 0.02751 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01522 | | | 0.61 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7839 ave 7839 max 7839 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: 144288 ave 144288 max 144288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144288 Ave neighs/atom = 139.95 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.038 | 5.038 | 5.038 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -3293.6755 0 -3293.6755 -6118.8032 15062.947 1320 0 -3293.7852 0 -3293.7852 -626.8684 15005.131 Loop time of 8.14798 on 1 procs for 1000 steps with 1031 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3293.67545989 -3293.7852284 -3293.7852284 Force two-norm initial, final = 79.9823 0.00666171 Force max component initial, final = 59.2314 0.00662901 Final line search alpha, max atom move = 0.56403 0.00373896 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7892 | 7.7892 | 7.7892 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08162 | 0.08162 | 0.08162 | 0.0 | 1.00 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2771 | | | 3.40 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 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: 148430 ave 148430 max 148430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148430 Ave neighs/atom = 143.967 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.176 | 5.176 | 5.176 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3293.7852 0 -3293.7852 -626.8684 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 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: 155742 ave 155742 max 155742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155742 Ave neighs/atom = 151.059 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.176 | 5.176 | 5.176 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 -3293.7852 -3293.7852 31.127579 124.79011 3.8629073 -626.8684 -626.8684 0.70627132 -1881.2899 -0.02157922 2.449965 467.05442 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77871 ave 77871 max 77871 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155742 ave 155742 max 155742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155742 Ave neighs/atom = 151.059 Neighbor list builds = 0 Dangerous builds = 0 1031 -3293.78522840365 eV 2.44996502095557 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10