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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -43.4309 0) to (21.7134 43.4309 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24117 5.24117 4.03208 Created 233 atoms create_atoms CPU = 0.000159979 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24117 5.24117 4.03208 Created 233 atoms create_atoms CPU = 5.31673e-05 secs 233 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 6 23 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 458 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 6 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 4.469 | 4.469 | 4.469 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1518.7389 0 -1518.7389 5497.3874 209 0 -1532.5652 0 -1532.5652 -3446.1971 Loop time of 0.352652 on 1 procs for 209 steps with 458 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1518.73894246 -1532.56522185 -1532.56522185 Force two-norm initial, final = 24.7256 1.58016e-05 Force max component initial, final = 7.56766 4.68288e-06 Final line search alpha, max atom move = 1 4.68288e-06 Iterations, force evaluations = 209 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34077 | 0.34077 | 0.34077 | 0.0 | 96.63 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.31 Comm | 0.0073392 | 0.0073392 | 0.0073392 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003448 | | | 0.98 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 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: 54466 ave 54466 max 54466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54466 Ave neighs/atom = 118.921 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209 0 -1532.5652 0 -1532.5652 -3446.1971 7604.7753 1209 0 -1532.5995 0 -1532.5995 -312.93449 7574.3514 Loop time of 2.49582 on 1 procs for 1000 steps with 458 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1532.56522185 -1532.59948742 -1532.59948744 Force two-norm initial, final = 23.7778 0.00711169 Force max component initial, final = 18.0753 0.00461741 Final line search alpha, max atom move = 0.201275 0.000929369 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3105 | 2.3105 | 2.3105 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043344 | 0.043344 | 0.043344 | 0.0 | 1.74 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1419 | | | 5.69 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 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: 54232 ave 54232 max 54232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54232 Ave neighs/atom = 118.41 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 6 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1532.5995 0 -1532.5995 -312.93449 Loop time of 2.14577e-06 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 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: 56600 ave 56600 max 56600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56600 Ave neighs/atom = 123.581 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) = 4.607 | 4.607 | 4.607 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 -1532.5995 -1532.5995 21.660122 86.861769 4.0258342 -312.93449 -312.93449 -0.97430687 -937.4536 -0.37556957 2.4990709 437.13013 Loop time of 1.90735e-06 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28300 ave 28300 max 28300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56600 ave 56600 max 56600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56600 Ave neighs/atom = 123.581 Neighbor list builds = 0 Dangerous builds = 0 458 -1532.59948743686 eV 2.49907091650217 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02