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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -50.646371 0.0000000) to (41.349179 50.646371 10.231268) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9070255 5.8565803 6.8208456 Created 1184 atoms create_atoms CPU = 0.001 seconds 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9070255 5.8565803 6.8208456 Created 1184 atoms create_atoms CPU = 0.001 seconds 1184 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 31 4 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 31 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.087 | 5.087 | 5.087 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16972.299 0 -16972.299 -5576.8379 68 0 -17066.924 0 -17066.924 -19552.322 Loop time of 3.79035 on 1 procs for 68 steps with 2320 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 = -16972.2986578705 -17066.9113435671 -17066.9242345192 Force two-norm initial, final = 38.827232 0.55819334 Force max component initial, final = 6.1304027 0.10175190 Final line search alpha, max atom move = 1.0000000 0.10175190 Iterations, force evaluations = 68 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7688 | 3.7688 | 3.7688 | 0.0 | 99.43 Neigh | 0.011447 | 0.011447 | 0.011447 | 0.0 | 0.30 Comm | 0.0043021 | 0.0043021 | 0.0043021 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00576 | | | 0.15 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5562.00 ave 5562 max 5562 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: 138992.0 ave 138992 max 138992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138992 Ave neighs/atom = 59.910345 Neighbor list builds = 2 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -17066.924 0 -17066.924 -19552.322 42852.355 80 0 -17070.364 0 -17070.364 -3600.6706 42480.658 Loop time of 0.436818 on 1 procs for 12 steps with 2320 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 = -17066.9242345192 -17070.3643181152 -17070.3643541494 Force two-norm initial, final = 704.27925 2.1879845 Force max component initial, final = 667.10264 1.2024737 Final line search alpha, max atom move = 0.0012600344 0.0015151582 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43415 | 0.43415 | 0.43415 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004374 | 0.0004374 | 0.0004374 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002229 | | | 0.51 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590.00 ave 5590 max 5590 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: 138496.0 ave 138496 max 138496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138496 Ave neighs/atom = 59.696552 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 31 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.226 | 5.226 | 5.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17070.364 0 -17070.364 -3600.6706 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2320 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: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5588.00 ave 5588 max 5588 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: 149392.0 ave 149392 max 149392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149392 Ave neighs/atom = 64.393103 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) = 5.226 | 5.226 | 5.226 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 -17070.364 -17070.364 40.893953 101.29274 10.255428 -3600.6706 -3600.6706 44.575986 -10892.047 45.458912 2.5622588 3134.9667 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2320 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5588.00 ave 5588 max 5588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74696.0 ave 74696 max 74696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149392.0 ave 149392 max 149392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149392 Ave neighs/atom = 64.393103 Neighbor list builds = 0 Dangerous builds = 0 2320 -17070.3643541494 eV 2.56225879166763 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04