LAMMPS (19 Mar 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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -41.9885 0) to (51.4208 41.9885 8.69171) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87667 5.39806 5.79447 Created 1681 atoms create_atoms CPU = 0.000941038 secs 1681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87667 5.39806 5.79447 Created 1681 atoms create_atoms CPU = 0.000823021 secs 1681 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 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 atoms, new total = 3312 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.463 | 7.463 | 7.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13212.929 0 -13212.929 8429.4654 66 0 -13357.068 0 -13357.068 -9517.8401 Loop time of 1.53622 on 1 procs for 66 steps with 3312 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13212.9289438 -13357.056906 -13357.0679137 Force two-norm initial, final = 111.175 0.310406 Force max component initial, final = 9.4131 0.0315376 Final line search alpha, max atom move = 1 0.0315376 Iterations, force evaluations = 66 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5071 | 1.5071 | 1.5071 | 0.0 | 98.10 Neigh | 0.012977 | 0.012977 | 0.012977 | 0.0 | 0.84 Comm | 0.0083523 | 0.0083523 | 0.0083523 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007799 | | | 0.51 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11578 ave 11578 max 11578 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: 646272 ave 646272 max 646272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646272 Ave neighs/atom = 195.13 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.463 | 7.463 | 7.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -13357.068 0 -13357.068 -9517.8401 37532.214 69 0 -13357.227 0 -13357.227 -5470.8506 37475.54 Loop time of 0.0940769 on 1 procs for 3 steps with 3312 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13357.0679137 -13357.2232655 -13357.2270202 Force two-norm initial, final = 187.804 0.552423 Force max component initial, final = 183.185 0.245702 Final line search alpha, max atom move = 3.32191e-05 8.16199e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092075 | 0.092075 | 0.092075 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001562 | | | 1.66 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11314 ave 11314 max 11314 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: 646574 ave 646574 max 646574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646574 Ave neighs/atom = 195.222 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 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.597 | 7.597 | 7.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13357.227 0 -13357.227 -5470.8506 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3312 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11319 ave 11319 max 11319 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: 647048 ave 647048 max 647048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647048 Ave neighs/atom = 195.365 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) = 7.597 | 7.597 | 7.597 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 -13357.227 -13357.227 51.328828 83.976953 8.6941361 -5470.8506 -5470.8506 -10.485585 -16394.044 -8.0219281 2.3721394 2074.8923 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 atoms 157.3% 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11319 ave 11319 max 11319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323524 ave 323524 max 323524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 647048 ave 647048 max 647048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647048 Ave neighs/atom = 195.365 Neighbor list builds = 0 Dangerous builds = 0 3312 -13357.2270202478 eV 2.37213943887671 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01