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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -47.2312 0) to (23.6136 47.2312 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55614 5.55614 4.0497 Created 274 atoms create_atoms CPU = 0.000169039 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55614 5.55614 4.0497 Created 274 atoms create_atoms CPU = 6.60419e-05 secs 274 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 7 25 2 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 536 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 4.496 | 4.496 | 4.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1786.7884 0 -1786.7884 4364.9135 255 0 -1801.299 0 -1801.299 -6295.4471 Loop time of 0.521019 on 1 procs for 255 steps with 536 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1786.78842961 -1801.29903166 -1801.29903166 Force two-norm initial, final = 32.5201 8.31465e-06 Force max component initial, final = 9.53428 1.89031e-06 Final line search alpha, max atom move = 1 1.89031e-06 Iterations, force evaluations = 255 497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50291 | 0.50291 | 0.50291 | 0.0 | 96.52 Neigh | 0.0025427 | 0.0025427 | 0.0025427 | 0.0 | 0.49 Comm | 0.010457 | 0.010457 | 0.010457 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005108 | | | 0.98 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4579 ave 4579 max 4579 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: 62552 ave 62552 max 62552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62552 Ave neighs/atom = 116.701 Neighbor list builds = 2 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 : 255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.496 | 4.496 | 4.496 Mbytes Step Temp E_pair E_mol TotEng Press Volume 255 0 -1801.299 0 -1801.299 -6295.4471 9033.241 1255 0 -1801.4144 0 -1801.4144 -817.22179 8974.2295 Loop time of 2.92044 on 1 procs for 1000 steps with 536 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1801.29903166 -1801.4144277 -1801.41442774 Force two-norm initial, final = 47.9283 0.0109092 Force max component initial, final = 35.5313 0.00933721 Final line search alpha, max atom move = 0.0368149 0.000343748 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7113 | 2.7113 | 2.7113 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049578 | 0.049578 | 0.049578 | 0.0 | 1.70 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1595 | | | 5.46 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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: 63856 ave 63856 max 63856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63856 Ave neighs/atom = 119.134 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 4.634 | 4.634 | 4.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1801.4144 0 -1801.4144 -817.22179 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 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: 65872 ave 65872 max 65872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65872 Ave neighs/atom = 122.896 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) = 4.634 | 4.634 | 4.634 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 -1801.4144 -1801.4144 23.557155 94.462443 4.0328786 -817.22179 -817.22179 0.91029016 -2454.2357 1.6600562 2.61505 411.54914 Loop time of 2.14577e-06 on 1 procs for 0 steps with 536 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 | | 2.146e-06 | | |100.00 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32936 ave 32936 max 32936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65872 ave 65872 max 65872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65872 Ave neighs/atom = 122.896 Neighbor list builds = 0 Dangerous builds = 0 536 -1801.41442774299 eV 2.61505003653957 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03