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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -39.6035 0) to (8.08329 39.6035 8.8548) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84998 5.27999 5.9032 Created 242 atoms create_atoms CPU = 0.000268936 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84998 5.27999 5.9032 Created 242 atoms create_atoms CPU = 0.000142097 secs 242 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 3 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 472 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 3 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1657.2316 0 -1657.2316 -4005.7749 19 0 -1664.4716 0 -1664.4716 -10131.535 Loop time of 0.062639 on 1 procs for 19 steps with 472 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1657.23157063 -1664.47001763 -1664.47155366 Force two-norm initial, final = 13.4939 0.123896 Force max component initial, final = 4.6371 0.0331283 Final line search alpha, max atom move = 1 0.0331283 Iterations, force evaluations = 19 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06125 | 0.06125 | 0.06125 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000546 | | | 0.87 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001 ave 4001 max 4001 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: 81264 ave 81264 max 81264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81264 Ave neighs/atom = 172.169 Neighbor list builds = 0 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -1664.4716 0 -1664.4716 -10131.535 5669.3204 24 0 -1664.6165 0 -1664.6165 -150.76729 5628.5521 Loop time of 0.0166421 on 1 procs for 5 steps with 472 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1664.47155366 -1664.61634148 -1664.61650319 Force two-norm initial, final = 55.6366 0.213946 Force max component initial, final = 39.7373 0.0653064 Final line search alpha, max atom move = 0.00113299 7.39917e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015792 | 0.015792 | 0.015792 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006537 | | | 3.93 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001 ave 4001 max 4001 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: 80068 ave 80068 max 80068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80068 Ave neighs/atom = 169.636 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 3 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 4.68 | 4.68 | 4.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1664.6165 0 -1664.6165 -150.76729 Loop time of 1.90735e-06 on 1 procs for 0 steps with 472 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 | | 1.907e-06 | | |100.00 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001 ave 4001 max 4001 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: 80404 ave 80404 max 80404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80404 Ave neighs/atom = 170.347 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) = 4.68 | 4.68 | 4.68 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 -1664.6165 -1664.6165 8.0511203 79.207013 8.8262605 -150.76729 -150.76729 5.5811569 -448.4594 -9.4236159 2.3006306 319.2933 Loop time of 9.53674e-07 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001 ave 4001 max 4001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40202 ave 40202 max 40202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80404 ave 80404 max 80404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80404 Ave neighs/atom = 170.347 Neighbor list builds = 0 Dangerous builds = 0 472 -1664.61650318547 eV 2.30063056095584 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00