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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -47.362725 0.0000000) to (33.487950 47.362725 5.1068646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2303163 6.0575610 5.1068646 Created 696 atoms create_atoms CPU = 0.001 seconds 696 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2303163 6.0575610 5.1068646 Created 696 atoms create_atoms CPU = 0.001 seconds 696 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 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1360 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 32 2 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5733.5251 0 -5733.5251 -5295.1401 704 0 -5799.5542 0 -5799.5542 -16934.298 Loop time of 23.211 on 1 procs for 704 steps with 1360 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5733.52509325691 -5799.54864198851 -5799.55415851624 Force two-norm initial, final = 10.019685 0.24688041 Force max component initial, final = 1.4901035 0.063967947 Final line search alpha, max atom move = 1.0000000 0.063967947 Iterations, force evaluations = 704 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.057 | 23.057 | 23.057 | 0.0 | 99.34 Neigh | 0.072468 | 0.072468 | 0.072468 | 0.0 | 0.31 Comm | 0.044905 | 0.044905 | 0.044905 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03631 | | | 0.16 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5595.00 ave 5595 max 5595 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: 88642.0 ave 88642 max 88642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88642 Ave neighs/atom = 65.177941 Neighbor list builds = 25 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 : 704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 704 0 -5799.5542 0 -5799.5542 -16934.298 16199.797 729 0 -5807.6591 0 -5807.6591 8335.4931 15944.61 Loop time of 0.397107 on 1 procs for 25 steps with 1360 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 = -5799.55415851625 -5807.65900763657 -5807.65913818845 Force two-norm initial, final = 645.78191 1.3332106 Force max component initial, final = 645.47009 0.72604356 Final line search alpha, max atom move = 0.00053585251 0.00038905227 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39343 | 0.39343 | 0.39343 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007398 | 0.0007398 | 0.0007398 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002942 | | | 0.74 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609.00 ave 5609 max 5609 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: 88496.0 ave 88496 max 88496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88496 Ave neighs/atom = 65.070588 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 32 2 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) = 4.808 | 4.808 | 4.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5807.6591 0 -5807.6591 8335.4931 Loop time of 2.10013e-06 on 1 procs for 0 steps with 1360 atoms 142.8% 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: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5700.00 ave 5700 max 5700 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: 88778.0 ave 88778 max 88778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88778 Ave neighs/atom = 65.277941 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) = 4.808 | 4.808 | 4.808 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 -5807.6591 -5807.6591 33.767794 94.725449 4.9847633 8335.4931 8335.4931 -73.565341 25124.081 -44.036127 2.316825 2025.9463 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1360 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5700.00 ave 5700 max 5700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44389.0 ave 44389 max 44389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88778.0 ave 88778 max 88778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88778 Ave neighs/atom = 65.277941 Neighbor list builds = 0 Dangerous builds = 0 1360 -5807.65913818845 eV 2.31682501419464 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23