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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -43.663472 0.0000000) to (53.472188 43.663472 8.8507796) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1274701 5.3827223 5.9005197 Created 1756 atoms create_atoms CPU = 0.001 seconds 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1274701 5.3827223 5.9005197 Created 1756 atoms create_atoms CPU = 0.001 seconds 1756 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 3456 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.546 | 6.546 | 6.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12123.399 0 -12123.399 67.82602 74 0 -12192.802 0 -12192.802 -13530.129 Loop time of 8.68259 on 1 procs for 74 steps with 3456 atoms 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12123.3988387982 -12192.791327773 -12192.8021217908 Force two-norm initial, final = 57.429425 0.37771559 Force max component initial, final = 9.6901417 0.14307196 Final line search alpha, max atom move = 1.0000000 0.14307196 Iterations, force evaluations = 74 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6536 | 8.6536 | 8.6536 | 0.0 | 99.67 Neigh | 0.011226 | 0.011226 | 0.011226 | 0.0 | 0.13 Comm | 0.0079421 | 0.0079421 | 0.0079421 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009872 | | | 0.11 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9461.00 ave 9461 max 9461 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: 418604.0 ave 418604 max 418604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418604 Ave neighs/atom = 121.12384 Neighbor list builds = 1 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.546 | 6.546 | 6.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -12192.802 0 -12192.802 -13530.129 41329.272 80 0 -12194.295 0 -12194.295 -1773.0169 40976.162 Loop time of 0.556944 on 1 procs for 6 steps with 3456 atoms 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12192.8021217908 -12194.2909068421 -12194.2946834519 Force two-norm initial, final = 482.47705 0.55110645 Force max component initial, final = 365.52395 0.098788088 Final line search alpha, max atom move = 7.4816354e-05 7.3909646e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55416 | 0.55416 | 0.55416 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004835 | 0.0004835 | 0.0004835 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002297 | | | 0.41 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384.00 ave 9384 max 9384 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: 420916.0 ave 420916 max 420916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420916 Ave neighs/atom = 121.79282 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.683 | 6.683 | 6.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12194.295 0 -12194.295 -1773.0169 Loop time of 2.4999e-06 on 1 procs for 0 steps with 3456 atoms 160.0% 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: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389.00 ave 9389 max 9389 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: 432230.0 ave 432230 max 432230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432230 Ave neighs/atom = 125.06655 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) = 6.683 | 6.683 | 6.683 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 -12194.295 -12194.295 53.191008 87.326945 8.8215478 -1773.0169 -1773.0169 2.411387 -5321.7857 0.32349572 2.2680278 1770.4178 Loop time of 2.80002e-06 on 1 procs for 0 steps with 3456 atoms 178.6% 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 | | 2.8e-06 | | |100.00 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9389.00 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216115.0 ave 216115 max 216115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432230.0 ave 432230 max 432230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432230 Ave neighs/atom = 125.06655 Neighbor list builds = 0 Dangerous builds = 0 3456 -12194.2946834519 eV 2.26802778138146 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09