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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -36.936190 0.0000000) to (45.233096 36.936190 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504086 Created 1323 atoms create_atoms CPU = 0.003 seconds 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504086 Created 1323 atoms create_atoms CPU = 0.002 seconds 1323 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 = 14 22 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 54 atoms, new total = 2592 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 = 14 22 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) = 6.002 | 6.002 | 6.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11422.325 0 -11422.325 -2075.287 52 0 -11463.213 0 -11463.213 -18896.97 Loop time of 7.85139 on 1 procs for 52 steps with 2592 atoms 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11422.3247059729 -11463.2033322911 -11463.2125571355 Force two-norm initial, final = 35.216117 0.37685428 Force max component initial, final = 4.8801087 0.063833865 Final line search alpha, max atom move = 1.0000000 0.063833865 Iterations, force evaluations = 52 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8308 | 7.8308 | 7.8308 | 0.0 | 99.74 Neigh | 0.011013 | 0.011013 | 0.011013 | 0.0 | 0.14 Comm | 0.0045478 | 0.0045478 | 0.0045478 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005048 | | | 0.06 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7705.00 ave 7705 max 7705 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: 340156.0 ave 340156 max 340156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340156 Ave neighs/atom = 131.23302 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.002 | 6.002 | 6.002 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -11463.213 0 -11463.213 -18896.97 28822.282 57 0 -11464.211 0 -11464.211 -5969.9247 28615.932 Loop time of 0.433443 on 1 procs for 5 steps with 2592 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 = -11463.2125571355 -11464.2060301206 -11464.2105648679 Force two-norm initial, final = 387.39540 7.0375057 Force max component initial, final = 305.26927 7.0207247 Final line search alpha, max atom move = 4.3218874e-05 0.00030342782 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43183 | 0.43183 | 0.43183 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002888 | 0.0002888 | 0.0002888 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001326 | | | 0.31 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7707.00 ave 7707 max 7707 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: 340218.0 ave 340218 max 340218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340218 Ave neighs/atom = 131.25694 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 = 14 22 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) = 6.140 | 6.140 | 6.140 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11464.211 0 -11464.211 -5969.9247 Loop time of 2.09999e-06 on 1 procs for 0 steps with 2592 atoms 95.2% 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: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7712.00 ave 7712 max 7712 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: 340404.0 ave 340404 max 340404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340404 Ave neighs/atom = 131.32870 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) = 6.140 | 6.140 | 6.140 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 -11464.211 -11464.211 45.107303 73.872379 8.587741 -5969.9247 -5969.9247 391.98998 -18301.309 -0.45555427 2.2615154 1331.9088 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2592 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7712.00 ave 7712 max 7712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170202.0 ave 170202 max 170202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340404.0 ave 340404 max 340404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340404 Ave neighs/atom = 131.32870 Neighbor list builds = 0 Dangerous builds = 0 2592 -11464.2105648679 eV 2.2615153664365 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08