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 -69.087994 0.0000000) to (39.885887 69.087994 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8848030 5.2851440 6.2546061 Created 1465 atoms create_atoms CPU = 0.001 seconds 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8848030 5.2851440 6.2546061 Created 1465 atoms create_atoms CPU = 0.001 seconds 1465 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 44 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 2901 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.795 | 5.795 | 5.795 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12225.085 0 -12225.085 -836.41397 677 0 -12335.234 0 -12335.234 -9245.7056 Loop time of 88.496 on 1 procs for 677 steps with 2901 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 = -12225.0850476315 -12335.2225953747 -12335.2344479281 Force two-norm initial, final = 41.144007 0.40491412 Force max component initial, final = 7.8838480 0.091393207 Final line search alpha, max atom move = 0.88027984 0.080451598 Iterations, force evaluations = 677 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.196 | 88.196 | 88.196 | 0.0 | 99.66 Neigh | 0.15623 | 0.15623 | 0.15623 | 0.0 | 0.18 Comm | 0.076105 | 0.076105 | 0.076105 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06802 | | | 0.08 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9770.00 ave 9770 max 9770 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: 274120.0 ave 274120 max 274120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274120 Ave neighs/atom = 94.491555 Neighbor list builds = 22 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 : 677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.796 | 5.796 | 5.796 Mbytes Step Temp E_pair E_mol TotEng Press Volume 677 0 -12335.234 0 -12335.234 -9245.7056 34470.834 686 0 -12337.086 0 -12337.086 -4873.045 34379.595 Loop time of 1.09455 on 1 procs for 9 steps with 2901 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 = -12335.2344479281 -12337.0855605299 -12337.0858891482 Force two-norm initial, final = 389.32880 7.2894591 Force max component initial, final = 355.01478 5.1597366 Final line search alpha, max atom move = 0.010294566 0.053117251 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0911 | 1.0911 | 1.0911 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000635 | 0.000635 | 0.000635 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002767 | | | 0.25 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9757.00 ave 9757 max 9757 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: 274428.0 ave 274428 max 274428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274428 Ave neighs/atom = 94.597725 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.933 | 5.933 | 5.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12337.086 0 -12337.086 -4873.045 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2901 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742.00 ave 9742 max 9742 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: 276010.0 ave 276010 max 276010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276010 Ave neighs/atom = 95.143054 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) = 5.933 | 5.933 | 5.933 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 -12337.086 -12337.086 39.567846 138.17599 6.2881918 -4873.045 -4873.045 238.53948 -15094.467 236.79295 2.2528639 4832.8973 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2901 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742.00 ave 9742 max 9742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138005.0 ave 138005 max 138005 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276010.0 ave 276010 max 276010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276010 Ave neighs/atom = 95.143054 Neighbor list builds = 0 Dangerous builds = 0 2901 -12337.0858891482 eV 2.25286387122299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:29