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 -52.115361 0.0000000) to (42.549139 52.115361 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2457842 4.9970257 5.7504087 Created 1759 atoms create_atoms CPU = 0.001 seconds 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2457842 4.9970257 5.7504087 Created 1759 atoms create_atoms CPU = 0.001 seconds 1759 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 3471 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.159 | 6.159 | 6.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15329.449 0 -15329.449 2252.6122 36 0 -15376.511 0 -15376.511 -6082.4756 Loop time of 3.58871 on 1 procs for 36 steps with 3471 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 = -15329.4491767638 -15376.4975178733 -15376.5106728413 Force two-norm initial, final = 58.476767 0.48098945 Force max component initial, final = 8.9876644 0.15786187 Final line search alpha, max atom move = 0.79180281 0.12499548 Iterations, force evaluations = 36 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5815 | 3.5815 | 3.5815 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033575 | 0.0033575 | 0.0033575 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003827 | | | 0.11 Nlocal: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9686.00 ave 9686 max 9686 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: 299138.0 ave 299138 max 299138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299138 Ave neighs/atom = 86.182080 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.159 | 6.159 | 6.159 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -15376.511 0 -15376.511 -6082.4756 38253.968 39 0 -15376.733 0 -15376.733 -728.52788 38142.638 Loop time of 0.311842 on 1 procs for 3 steps with 3471 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 = -15376.5106728413 -15376.7311119625 -15376.7325343667 Force two-norm initial, final = 211.17945 0.54154305 Force max component initial, final = 161.21610 0.17247812 Final line search alpha, max atom move = 0.00010924561 1.8842478e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31054 | 0.31054 | 0.31054 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002601 | 0.0002601 | 0.0002601 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001042 | | | 0.33 Nlocal: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321.00 ave 9321 max 9321 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: 301840.0 ave 301840 max 301840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301840 Ave neighs/atom = 86.960530 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.294 | 6.294 | 6.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15376.733 0 -15376.733 -728.52788 Loop time of 2.00002e-06 on 1 procs for 0 steps with 3471 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: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9343.00 ave 9343 max 9343 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: 302076.0 ave 302076 max 302076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302076 Ave neighs/atom = 87.028522 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) = 6.294 | 6.294 | 6.294 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 -15376.733 -15376.733 42.471521 104.23072 8.6162278 -728.52788 -728.52788 -2.4621589 -2180.1499 -2.9715381 2.2405181 1667.2332 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3471 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 3471.00 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9343.00 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151038.0 ave 151038 max 151038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302076.0 ave 302076 max 302076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302076 Ave neighs/atom = 87.028522 Neighbor list builds = 0 Dangerous builds = 0 3471 -15376.7325343667 eV 2.24051808253432 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04