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 = 3.51623 3.51623 3.51623 Created orthogonal box = (0 -51.6814 0) to (18.2709 51.6814 4.9727) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7369 5.74198 4.9727 Created 434 atoms create_atoms CPU = 0.000462055 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7369 5.74198 4.9727 Created 434 atoms create_atoms CPU = 0.000307798 secs 434 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 5 24 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 5.435 | 5.435 | 5.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4142.6112 0 -4142.6112 8406.4942 30 0 -4157.1116 0 -4157.1116 -7945.1131 Loop time of 0.323755 on 1 procs for 30 steps with 856 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4142.61122965 -4157.10793104 -4157.11156719 Force two-norm initial, final = 41.2394 0.209403 Force max component initial, final = 12.1614 0.0440582 Final line search alpha, max atom move = 1 0.0440582 Iterations, force evaluations = 30 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31951 | 0.31951 | 0.31951 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028245 | 0.0028245 | 0.0028245 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001419 | | | 0.44 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 211864 ave 211864 max 211864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211864 Ave neighs/atom = 247.505 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -4157.1116 0 -4157.1116 -7945.1131 9391.0934 35 0 -4157.2449 0 -4157.2449 -1406.9837 9355.8216 Loop time of 0.044086 on 1 procs for 5 steps with 856 atoms 113.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4157.11156719 -4157.2422757 -4157.2449427 Force two-norm initial, final = 66.4057 2.08388 Force max component initial, final = 61.6104 1.50931 Final line search alpha, max atom move = 0.000202857 0.000306173 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0427 | 0.0427 | 0.0427 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001059 | | | 2.40 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 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: 214664 ave 214664 max 214664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214664 Ave neighs/atom = 250.776 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4157.2449 0 -4157.2449 -1406.9837 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 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: 215348 ave 215348 max 215348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215348 Ave neighs/atom = 251.575 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) = 5.573 | 5.573 | 5.573 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 -4157.2449 -4157.2449 18.187937 103.36275 4.9766197 -1406.9837 -1406.9837 -257.29433 -3722.0157 -241.64111 2.2386494 440.23145 Loop time of 2.14577e-06 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107674 ave 107674 max 107674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215348 ave 215348 max 215348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215348 Ave neighs/atom = 251.575 Neighbor list builds = 0 Dangerous builds = 0 856 -4157.24494270023 eV 2.23864944946518 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00