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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -55.7033 0) to (15.1594 55.7033 9.92417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4969 6.18881 6.61611 Created 508 atoms create_atoms CPU = 0.00039196 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4969 6.18881 6.61611 Created 508 atoms create_atoms CPU = 0.000299215 secs 508 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 29 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1000 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3295.6206 0 -3295.6206 17793.925 66 0 -3349.2171 0 -3349.2171 468.43756 Loop time of 0.364504 on 1 procs for 66 steps with 1000 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3295.62056708 -3349.21463829 -3349.21714393 Force two-norm initial, final = 90.7028 0.162304 Force max component initial, final = 20.5387 0.0303083 Final line search alpha, max atom move = 1 0.0303083 Iterations, force evaluations = 66 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35475 | 0.35475 | 0.35475 | 0.0 | 97.32 Neigh | 0.002861 | 0.002861 | 0.002861 | 0.0 | 0.78 Comm | 0.0036962 | 0.0036962 | 0.0036962 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003195 | | | 0.88 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4988 ave 4988 max 4988 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: 132432 ave 132432 max 132432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132432 Ave neighs/atom = 132.432 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -3349.2171 0 -3349.2171 468.43756 16760.544 67 0 -3349.22 0 -3349.22 743.26284 16755.915 Loop time of 0.00677204 on 1 procs for 1 steps with 1000 atoms 147.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3349.21714393 -3349.21714393 -3349.22003015 Force two-norm initial, final = 9.69876 1.78875 Force max component initial, final = 8.73149 1.61179 Final line search alpha, max atom move = 0.000114528 0.000184595 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0065081 | 0.0065081 | 0.0065081 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001915 | | | 2.83 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 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: 132528 ave 132528 max 132528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132528 Ave neighs/atom = 132.528 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 4 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3349.22 0 -3349.22 743.26284 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 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: 132536 ave 132536 max 132536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132536 Ave neighs/atom = 132.536 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) = 5.133 | 5.133 | 5.133 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 -3349.22 -3349.22 15.163336 111.40666 9.9188707 743.26284 743.26284 154.15664 2003.1698 72.462108 2.6569525 502.56607 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66268 ave 66268 max 66268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132536 ave 132536 max 132536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132536 Ave neighs/atom = 132.536 Neighbor list builds = 0 Dangerous builds = 0 1000 -3349.22003013869 eV 2.65695254376848 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00