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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -55.458454 0.0000000) to (33.959072 55.458454 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4772697 5.3666064 5.7504087 Created 1493 atoms create_atoms CPU = 0.001 seconds 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4772697 5.3666064 5.7504087 Created 1493 atoms create_atoms CPU = 0.001 seconds 1493 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 ghost atom cutoff = 6 binsize = 3, bins = 12 37 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 35 atoms, new total = 2951 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 ghost atom cutoff = 6 binsize = 3, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.631 | 5.631 | 5.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13041.878 0 -13041.878 1809.8914 21 0 -13091.48 0 -13091.48 -7966.0265 Loop time of 1.79062 on 1 procs for 21 steps with 2951 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13041.8782703671 -13091.4676455685 -13091.4801441698 Force two-norm initial, final = 66.412008 0.37778438 Force max component initial, final = 13.635435 0.12430098 Final line search alpha, max atom move = 1.0000000 0.12430098 Iterations, force evaluations = 21 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7866 | 1.7866 | 1.7866 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002238 | | | 0.12 Nlocal: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7668.00 ave 7668 max 7668 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: 228768.0 ave 228768 max 228768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228768 Ave neighs/atom = 77.522196 Neighbor list builds = 0 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.632 | 5.632 | 5.632 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -13091.48 0 -13091.48 -7966.0265 32489.539 24 0 -13091.706 0 -13091.706 -2113.4356 32386.255 Loop time of 0.269611 on 1 procs for 3 steps with 2951 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13091.4801441697 -13091.7060011743 -13091.7063715879 Force two-norm initial, final = 198.08941 0.41188263 Force max component initial, final = 153.10246 0.10996786 Final line search alpha, max atom move = 0.00022379728 2.4610508e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2682 | 0.2682 | 0.2682 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002614 | 0.0002614 | 0.0002614 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001154 | | | 0.43 Nlocal: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7706.00 ave 7706 max 7706 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: 229754.0 ave 229754 max 229754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229754 Ave neighs/atom = 77.856320 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 ghost atom cutoff = 6 binsize = 3, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.770 | 5.770 | 5.770 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13091.706 0 -13091.706 -2113.4356 Loop time of 2.3e-06 on 1 procs for 0 steps with 2951 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7721.00 ave 7721 max 7721 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: 229870.0 ave 229870 max 229870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229870 Ave neighs/atom = 77.895629 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) = 5.770 | 5.770 | 5.770 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 -13091.706 -13091.706 33.914727 110.91691 8.6094349 -2113.4356 -2113.4356 -3.2125941 -6335.7495 -1.3447226 2.2190963 1017.5619 Loop time of 2.2e-06 on 1 procs for 0 steps with 2951 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7721.00 ave 7721 max 7721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114935.0 ave 114935 max 114935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229870.0 ave 229870 max 229870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229870 Ave neighs/atom = 77.895629 Neighbor list builds = 0 Dangerous builds = 0 2951 -13091.7063715879 eV 2.21909633798213 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02