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 -43.131587 0.0000000) to (6.0992295 43.131587 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0992295 5.7504087 4.9800000 Created 122 atoms create_atoms CPU = 0.006 seconds 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0992295 5.7504087 4.9800000 Created 122 atoms create_atoms CPU = 0.000 seconds 122 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 = 3 29 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 4 atoms, new total = 240 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 = 3 29 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) = 4.442 | 4.442 | 4.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1009.1964 0 -1009.1964 81108.459 59 0 -1064.0479 0 -1064.0479 10891.791 Loop time of 0.573926 on 1 procs for 59 steps with 240 atoms 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1009.19644443311 -1064.0468686402 -1064.04786280122 Force two-norm initial, final = 85.058240 0.10274504 Force max component initial, final = 24.912692 0.017343097 Final line search alpha, max atom move = 1.0000000 0.017343097 Iterations, force evaluations = 59 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56942 | 0.56942 | 0.56942 | 0.0 | 99.21 Neigh | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 0.35 Comm | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008571 | | | 0.15 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409.00 ave 2409 max 2409 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: 18698.0 ave 18698 max 18698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18698 Ave neighs/atom = 77.908333 Neighbor list builds = 3 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) = 4.442 | 4.442 | 4.442 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1064.0479 0 -1064.0479 10891.791 2620.1717 62 0 -1064.0679 0 -1064.0679 4776.0966 2628.6777 Loop time of 0.0672988 on 1 procs for 3 steps with 240 atoms 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1064.04786280122 -1064.06774010939 -1064.06788859735 Force two-norm initial, final = 16.884114 0.10596959 Force max component initial, final = 13.601075 0.017026867 Final line search alpha, max atom move = 0.0011435915 1.9471781e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066968 | 0.066968 | 0.066968 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.36e-05 | 8.36e-05 | 8.36e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000247 | | | 0.37 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409.00 ave 2409 max 2409 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: 18690.0 ave 18690 max 18690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18690 Ave neighs/atom = 77.875000 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 = 3 29 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) = 4.579 | 4.579 | 4.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1064.0679 0 -1064.0679 4776.0966 Loop time of 2.10002e-06 on 1 procs for 0 steps with 240 atoms 95.2% 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: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409.00 ave 2409 max 2409 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: 18688.0 ave 18688 max 18688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18688 Ave neighs/atom = 77.866667 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) = 4.579 | 4.579 | 4.579 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 -1064.0679 -1064.0679 6.1059218 86.263173 4.990691 4776.0966 4776.0966 6.3570999 14325.164 -3.2313759 2.416989 139.29461 Loop time of 1.99999e-06 on 1 procs for 0 steps with 240 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: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409.00 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344.00 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18688.0 ave 18688 max 18688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18688 Ave neighs/atom = 77.866667 Neighbor list builds = 0 Dangerous builds = 0 240 -1064.06788859735 eV 2.41698900152685 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00