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 = 3.49213 3.49213 3.49213 Created orthogonal box = (0 -49.881 0) to (35.2688 49.881 4.93861) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.53235 4.40096 4.93861 Created 822 atoms create_atoms CPU = 0.000478983 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.53235 4.40096 4.93861 Created 822 atoms create_atoms CPU = 0.000344038 secs 822 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 25 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 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1616 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 5.943 | 5.943 | 5.943 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5333.3652 0 -5333.3652 1227.3444 154 0 -5355.045 0 -5355.045 -6912.0849 Loop time of 1.87907 on 1 procs for 154 steps with 1616 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5333.3652269 -5355.03980068 -5355.04500073 Force two-norm initial, final = 24.7026 0.192252 Force max component initial, final = 4.34505 0.029008 Final line search alpha, max atom move = 1 0.029008 Iterations, force evaluations = 154 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.821 | 1.821 | 1.821 | 0.0 | 96.91 Neigh | 0.029714 | 0.029714 | 0.029714 | 0.0 | 1.58 Comm | 0.017549 | 0.017549 | 0.017549 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0108 | | | 0.57 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9715 ave 9715 max 9715 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: 321666 ave 321666 max 321666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321666 Ave neighs/atom = 199.051 Neighbor list builds = 4 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 : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.952 | 5.952 | 5.952 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154 0 -5355.045 0 -5355.045 -6912.0849 17376.442 158 0 -5355.2342 0 -5355.2342 -1091.1626 17277.951 Loop time of 0.055479 on 1 procs for 4 steps with 1616 atoms 108.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5355.04500073 -5355.23423853 -5355.23424932 Force two-norm initial, final = 95.4787 0.247907 Force max component initial, final = 68.7003 0.0989961 Final line search alpha, max atom move = 0.00393837 0.000389883 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053708 | 0.053708 | 0.053708 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001364 | | | 2.46 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9555 ave 9555 max 9555 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: 321926 ave 321926 max 321926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321926 Ave neighs/atom = 199.212 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 6.091 | 6.091 | 6.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5355.2342 0 -5355.2342 -1091.1626 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1616 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 | | 1.192e-06 | | |100.00 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9891 ave 9891 max 9891 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: 322120 ave 322120 max 322120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322120 Ave neighs/atom = 199.332 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) = 6.091 | 6.091 | 6.091 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 -5355.2342 -5355.2342 35.164388 99.7621 4.9251969 -1091.1626 -1091.1626 9.1526959 -3275.0138 -7.6267749 2.3098832 695.04581 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1616 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9891 ave 9891 max 9891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161060 ave 161060 max 161060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322120 ave 322120 max 322120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322120 Ave neighs/atom = 199.332 Neighbor list builds = 0 Dangerous builds = 0 1616 -5287.00085983167 eV 2.309883161035 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02