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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -49.770392 0.0000000) to (13.544800 49.770392 8.8671529) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8049142 5.5296414 5.9114353 Created 507 atoms create_atoms CPU = 0.000 seconds 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8049142 5.5296414 5.9114353 Created 507 atoms create_atoms CPU = 0.000 seconds 507 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 29 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 992 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.988 | 4.988 | 4.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3489.7656 0 -3489.7656 -5031.4201 59 0 -3498.5517 0 -3498.5517 -15684.844 Loop time of 2.9503 on 1 procs for 59 steps with 992 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3489.76564753465 -3498.54828158022 -3498.5516653382 Force two-norm initial, final = 4.7857997 0.15890967 Force max component initial, final = 1.5681183 0.034192837 Final line search alpha, max atom move = 1.0000000 0.034192837 Iterations, force evaluations = 59 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9443 | 2.9443 | 2.9443 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032718 | 0.0032718 | 0.0032718 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002709 | | | 0.09 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816.00 ave 4816 max 4816 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: 130066.0 ave 130066 max 130066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130066 Ave neighs/atom = 131.11492 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -3498.5517 0 -3498.5517 -15684.844 11955.228 65 0 -3499.0117 0 -3499.0117 -3690.3792 11848.543 Loop time of 0.260508 on 1 procs for 6 steps with 992 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 = -3498.5516653382 -3499.01129286099 -3499.01168181177 Force two-norm initial, final = 143.73055 0.22602075 Force max component initial, final = 106.72413 0.044505998 Final line search alpha, max atom move = 0.00047021220 2.0927264e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25928 | 0.25928 | 0.25928 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000257 | 0.000257 | 0.000257 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009755 | | | 0.37 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4964.00 ave 4964 max 4964 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: 131148.0 ave 131148 max 131148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131148 Ave neighs/atom = 132.20565 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.127 | 5.127 | 5.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3499.0117 0 -3499.0117 -3690.3792 Loop time of 2.30002e-06 on 1 procs for 0 steps with 992 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: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4964.00 ave 4964 max 4964 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: 131216.0 ave 131216 max 131216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131216 Ave neighs/atom = 132.27419 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) = 5.127 | 5.127 | 5.127 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 -3499.0117 -3499.0117 13.492505 99.540785 8.8220861 -3690.3792 -3690.3792 -2.4339751 -11069.758 1.0541513 2.3289566 406.42097 Loop time of 2.3999e-06 on 1 procs for 0 steps with 992 atoms 166.7% 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: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4964.00 ave 4964 max 4964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65608.0 ave 65608 max 65608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131216.0 ave 131216 max 131216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131216 Ave neighs/atom = 132.27419 Neighbor list builds = 0 Dangerous builds = 0 992 -3499.01168181177 eV 2.3289566275064 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03