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 -51.6823 0) to (42.1955 51.6823 8.55393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.20219 4.9555 5.70262 Created 1760 atoms create_atoms CPU = 0.000696182 secs 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.20219 4.9555 5.70262 Created 1760 atoms create_atoms CPU = 0.00057292 secs 1760 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 = 11 26 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 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 3472 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 = 11 26 3 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) = 7.911 | 7.911 | 7.911 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11458.686 0 -11458.686 1643.2499 51 0 -11500.807 0 -11500.807 -5125.4943 Loop time of 1.26007 on 1 procs for 51 steps with 3472 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 = -11458.6857118 -11500.797283 -11500.806866 Force two-norm initial, final = 39.962 0.251329 Force max component initial, final = 5.95601 0.0237881 Final line search alpha, max atom move = 1 0.0237881 Iterations, force evaluations = 51 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2255 | 1.2255 | 1.2255 | 0.0 | 97.26 Neigh | 0.020392 | 0.020392 | 0.020392 | 0.0 | 1.62 Comm | 0.0073788 | 0.0073788 | 0.0073788 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006789 | | | 0.54 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12655 ave 12655 max 12655 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: 690288 ave 690288 max 690288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690288 Ave neighs/atom = 198.816 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.912 | 7.912 | 7.912 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -11500.807 0 -11500.807 -5125.4943 37308.153 54 0 -11501.056 0 -11501.056 -685.33482 37143.125 Loop time of 0.0658751 on 1 procs for 3 steps with 3472 atoms 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11500.806866 -11501.0482271 -11501.0556234 Force two-norm initial, final = 160.207 7.50783 Force max component initial, final = 119.284 6.7718 Final line search alpha, max atom move = 4.15082e-05 0.000281086 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064065 | 0.064065 | 0.064065 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001446 | | | 2.20 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12549 ave 12549 max 12549 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: 690272 ave 690272 max 690272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690272 Ave neighs/atom = 198.811 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 = 11 26 3 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) = 8.049 | 8.049 | 8.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11501.056 0 -11501.056 -685.33482 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12610 ave 12610 max 12610 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: 690576 ave 690576 max 690576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690576 Ave neighs/atom = 198.899 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) = 8.049 | 8.049 | 8.049 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 -11501.056 -11501.056 42.089581 103.36452 8.5375319 -685.33482 -685.33482 -139.02525 -2208.5224 291.54319 2.2173494 1469.737 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12610 ave 12610 max 12610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345288 ave 345288 max 345288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690576 ave 690576 max 690576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690576 Ave neighs/atom = 198.899 Neighbor list builds = 0 Dangerous builds = 0 3472 -11354.4551727114 eV 2.21734937935442 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01