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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -60.2146 0) to (60.2105 60.2146 4.0502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72136 5.72136 4.0502 Created 885 atoms create_atoms CPU = 0.000259876 secs 885 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72136 5.72136 4.0502 Created 885 atoms create_atoms CPU = 0.000154972 secs 885 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 15 29 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1744 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.579 | 5.579 | 5.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6218.1434 0 -6218.1434 -2215.1466 132 0 -6238.1423 0 -6238.1423 -6514.4553 Loop time of 1.56947 on 1 procs for 132 steps with 1744 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6218.14343401 -6238.14231854 -6238.14231854 Force two-norm initial, final = 11.0716 0.00598218 Force max component initial, final = 2.07549 0.00121813 Final line search alpha, max atom move = 0.000244141 2.97395e-07 Iterations, force evaluations = 132 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5169 | 1.5169 | 1.5169 | 0.0 | 96.65 Neigh | 0.024965 | 0.024965 | 0.024965 | 0.0 | 1.59 Comm | 0.016986 | 0.016986 | 0.016986 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01057 | | | 0.67 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10936 ave 10936 max 10936 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: 244040 ave 244040 max 244040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244040 Ave neighs/atom = 139.931 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 : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.58 | 5.58 | 5.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132 0 -6238.1423 0 -6238.1423 -6514.4553 29368.433 145 0 -6238.5336 0 -6238.5336 -1328.1415 29167.722 Loop time of 0.372843 on 1 procs for 13 steps with 1744 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6238.14231854 -6238.533568 -6238.533568 Force two-norm initial, final = 151.746 0.107533 Force max component initial, final = 114.75 0.0667435 Final line search alpha, max atom move = 7.17986e-07 4.79209e-08 Iterations, force evaluations = 13 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35752 | 0.35752 | 0.35752 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033104 | 0.0033104 | 0.0033104 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01202 | | | 3.22 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10911 ave 10911 max 10911 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: 244168 ave 244168 max 244168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244168 Ave neighs/atom = 140.005 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.718 | 5.718 | 5.718 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6238.5336 0 -6238.5336 -1328.1415 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10931 ave 10931 max 10931 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: 244268 ave 244268 max 244268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244268 Ave neighs/atom = 140.062 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) = 5.718 | 5.718 | 5.718 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 -6238.5336 -6238.5336 60.07131 120.42919 4.0318432 -1328.1415 -1328.1415 3.6577284 -3988.9818 0.89967318 2.5975733 188.88144 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10931 ave 10931 max 10931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122134 ave 122134 max 122134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244268 ave 244268 max 244268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244268 Ave neighs/atom = 140.062 Neighbor list builds = 0 Dangerous builds = 0 1744 -6238.53356800301 eV 2.59757331132382 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02