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 = 4.032 4.032 4.032 Created orthogonal box = (0 -73.0267 0) to (36.5113 73.0267 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4526 4.4526 4.032 Created 657 atoms create_atoms CPU = 0.000308037 secs 657 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4526 4.4526 4.032 Created 657 atoms create_atoms CPU = 0.000144958 secs 657 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 9 33 1 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1299 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4347.4022 0 -4347.4022 -1067.4076 323 0 -4355.901 0 -4355.901 -5113.0132 Loop time of 3.5093 on 1 procs for 323 steps with 1299 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 = -4347.40219336 -4355.90103248 -4355.90103248 Force two-norm initial, final = 12.407 1.92943e-06 Force max component initial, final = 3.70958 3.25849e-07 Final line search alpha, max atom move = 1 3.25849e-07 Iterations, force evaluations = 323 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4501 | 3.4501 | 3.4501 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039623 | 0.039623 | 0.039623 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01961 | | | 0.56 Nlocal: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10574 ave 10574 max 10574 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: 226604 ave 226604 max 226604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226604 Ave neighs/atom = 174.445 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 : 323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 323 0 -4355.901 0 -4355.901 -5113.0132 21501.036 1323 0 -4356.0342 0 -4356.0342 -1312.9 21398.243 Loop time of 11.3101 on 1 procs for 1000 steps with 1299 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4355.90103248 -4356.03423858 -4356.03423859 Force two-norm initial, final = 78.0707 0.00767836 Force max component initial, final = 57.0194 0.00306924 Final line search alpha, max atom move = 0.0985456 0.00030246 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11281 | 0.11281 | 0.11281 | 0.0 | 1.00 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3707 | | | 3.28 Nlocal: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10536 ave 10536 max 10536 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: 228356 ave 228356 max 228356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228356 Ave neighs/atom = 175.794 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.636 | 5.636 | 5.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4356.0342 0 -4356.0342 -1312.9 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1299 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: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10563 ave 10563 max 10563 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: 228546 ave 228546 max 228546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228546 Ave neighs/atom = 175.94 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) = 5.636 | 5.636 | 5.636 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 -4356.0342 -4356.0342 36.409423 146.05331 4.0239529 -1312.9 -1312.9 0.22738214 -3939.1569 0.2293482 2.5381046 273.61273 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1299 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: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10563 ave 10563 max 10563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114273 ave 114273 max 114273 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228546 ave 228546 max 228546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228546 Ave neighs/atom = 175.94 Neighbor list builds = 0 Dangerous builds = 0 1299 -4356.03423858646 eV 2.53810457675369 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14