LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -47.362724 0.0000000) to (33.487950 47.362724 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2303163 6.0575610 5.1068645 Created 695 atoms create_atoms CPU = 0.004 seconds 695 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2303163 6.0575610 5.1068645 Created 695 atoms create_atoms CPU = 0.002 seconds 695 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 30 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 1360 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.068 | 5.068 | 5.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5729.2865 0 -5729.2865 -3906.0039 457 0 -5794.9427 0 -5794.9427 -15975.579 Loop time of 40.3513 on 1 procs for 457 steps with 1360 atoms 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5729.28649285299 -5794.93833727351 -5794.94266091686 Force two-norm initial, final = 18.064820 0.19561464 Force max component initial, final = 3.1506257 0.033118448 Final line search alpha, max atom move = 1.0000000 0.033118448 Iterations, force evaluations = 457 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.171 | 40.171 | 40.171 | 0.0 | 99.55 Neigh | 0.087835 | 0.087835 | 0.087835 | 0.0 | 0.22 Comm | 0.061651 | 0.061651 | 0.061651 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03047 | | | 0.08 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6285.00 ave 6285 max 6285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140270.0 ave 140270 max 140270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140270 Ave neighs/atom = 103.13971 Neighbor list builds = 15 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.068 | 5.068 | 5.068 Mbytes Step Temp E_pair E_mol TotEng Press Volume 457 0 -5794.9427 0 -5794.9427 -15975.579 16199.797 484 0 -5804.895 0 -5804.895 842.87749 16016.05 Loop time of 1.62729 on 1 procs for 27 steps with 1360 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5794.94266091688 -5804.89479174307 -5804.89499647278 Force two-norm initial, final = 668.91272 3.9239078 Force max component initial, final = 633.55500 3.0106201 Final line search alpha, max atom move = 0.0035543751 0.010700873 Iterations, force evaluations = 27 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6214 | 1.6214 | 1.6214 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011739 | 0.0011739 | 0.0011739 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004731 | | | 0.29 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6290.00 ave 6290 max 6290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140892.0 ave 140892 max 140892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140892 Ave neighs/atom = 103.59706 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.204 | 5.204 | 5.204 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5804.895 0 -5804.895 842.87749 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1360 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6429.00 ave 6429 max 6429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140126.0 ave 140126 max 140126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140126 Ave neighs/atom = 103.03382 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) = 5.204 | 5.204 | 5.204 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 -5804.895 -5804.895 33.974572 94.725448 4.976623 842.87749 842.87749 227.40632 2007.7375 293.48866 2.3601338 1785.4496 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1360 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6429.00 ave 6429 max 6429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70063.0 ave 70063 max 70063 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140126.0 ave 140126 max 140126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140126 Ave neighs/atom = 103.03382 Neighbor list builds = 0 Dangerous builds = 0 1360 -5804.89499647278 eV 2.36013380413608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:42