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 -63.7569 0) to (63.7528 63.7569 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61025 5.61025 4.03208 Created 1001 atoms create_atoms CPU = 0.00027895 secs 1001 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61025 5.61025 4.03208 Created 1001 atoms create_atoms CPU = 0.000183105 secs 1001 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 = 17 34 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 21 atoms, new total = 1981 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 = 17 34 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) = 5.605 | 5.605 | 5.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6606.4526 0 -6606.4526 2362.9378 240 0 -6641.0018 0 -6641.0018 -4234.0937 Loop time of 2.57827 on 1 procs for 240 steps with 1981 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6606.45255875 -6641.00178459 -6641.00178459 Force two-norm initial, final = 35.9233 2.46734e-05 Force max component initial, final = 7.5598 6.72529e-06 Final line search alpha, max atom move = 1 6.72529e-06 Iterations, force evaluations = 240 471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.528 | 2.528 | 2.528 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030551 | 0.030551 | 0.030551 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01968 | | | 0.76 Nlocal: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11704 ave 11704 max 11704 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: 260378 ave 260378 max 260378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260378 Ave neighs/atom = 131.438 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 : 240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.605 | 5.605 | 5.605 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240 0 -6641.0018 0 -6641.0018 -4234.0937 32778.255 1240 0 -6641.201 0 -6641.201 -725.43339 32633.456 Loop time of 10.5023 on 1 procs for 1000 steps with 1981 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 = -6641.00178459 -6641.20102924 -6641.2010295 Force two-norm initial, final = 118.892 0.0843646 Force max component initial, final = 97.2695 0.0823705 Final line search alpha, max atom move = 0.0682187 0.00561921 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9635 | 9.9635 | 9.9635 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 1.12 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4207 | | | 4.01 Nlocal: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11704 ave 11704 max 11704 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: 231376 ave 231376 max 231376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231376 Ave neighs/atom = 116.798 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 = 17 34 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) = 5.743 | 5.743 | 5.743 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6641.201 0 -6641.201 -725.43339 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1981 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 | | 1.192e-06 | | |100.00 Nlocal: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11714 ave 11714 max 11714 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: 241026 ave 241026 max 241026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241026 Ave neighs/atom = 121.669 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) = 5.743 | 5.743 | 5.743 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 -6641.201 -6641.201 63.543686 127.51372 4.0274833 -725.43339 -725.43339 0.20160932 -2180.5412 4.0394574 2.5242922 903.33826 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1981 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: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11714 ave 11714 max 11714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120513 ave 120513 max 120513 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241026 ave 241026 max 241026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241026 Ave neighs/atom = 121.669 Neighbor list builds = 0 Dangerous builds = 0 1981 -6641.20102950306 eV 2.52429217222642 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13