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 -41.3229 0) to (50.6057 41.3229 8.55393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.78351 5.3125 5.70262 Created 1694 atoms create_atoms CPU = 0.000737906 secs 1694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.78351 5.3125 5.70262 Created 1694 atoms create_atoms CPU = 0.000640869 secs 1694 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 = 13 21 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 76 atoms, new total = 3312 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 = 13 21 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) = 7.476 | 7.476 | 7.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10912.941 0 -10912.941 672.95521 58 0 -10969.737 0 -10969.737 -10920.521 Loop time of 1.35403 on 1 procs for 58 steps with 3312 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10912.9410874 -10969.7285252 -10969.7368768 Force two-norm initial, final = 36.3551 0.214952 Force max component initial, final = 4.00614 0.0296664 Final line search alpha, max atom move = 1 0.0296664 Iterations, force evaluations = 58 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3206 | 1.3206 | 1.3206 | 0.0 | 97.53 Neigh | 0.018456 | 0.018456 | 0.018456 | 0.0 | 1.36 Comm | 0.0074651 | 0.0074651 | 0.0074651 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007514 | | | 0.55 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11681 ave 11681 max 11681 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: 656614 ave 656614 max 656614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656614 Ave neighs/atom = 198.253 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.476 | 7.476 | 7.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -10969.737 0 -10969.737 -10920.521 35775.547 63 0 -10970.691 0 -10970.691 -2169.3596 35465.741 Loop time of 0.079139 on 1 procs for 5 steps with 3312 atoms 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10969.7368768 -10970.6811128 -10970.6913468 Force two-norm initial, final = 310.826 3.28145 Force max component initial, final = 222.415 2.55019 Final line search alpha, max atom move = 3.89595e-05 9.9354e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07671 | 0.07671 | 0.07671 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00202 | | | 2.55 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11405 ave 11405 max 11405 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: 656390 ave 656390 max 656390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656390 Ave neighs/atom = 198.185 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 = 13 21 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) = 7.611 | 7.611 | 7.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10970.691 0 -10970.691 -2169.3596 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11419 ave 11419 max 11419 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: 657016 ave 657016 max 657016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657016 Ave neighs/atom = 198.374 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) = 7.611 | 7.611 | 7.611 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 -10970.691 -10970.691 50.394936 82.645805 8.5153269 -2169.3596 -2169.3596 114.7256 -6530.7699 -92.034556 2.3058958 1603.5071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11419 ave 11419 max 11419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328508 ave 328508 max 328508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 657016 ave 657016 max 657016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657016 Ave neighs/atom = 198.374 Neighbor list builds = 0 Dangerous builds = 0 3312 -10830.8466772191 eV 2.30589576138131 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01