LAMMPS (24 Jan 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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -34.1109 0) to (41.7736 34.1109 7.06102) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.77412 4.38531 4.70735 Created 844 atoms create_atoms CPU = 0.00123501 secs 844 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.77412 4.38531 4.70735 Created 844 atoms create_atoms CPU = 0.00101995 secs 844 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 10 16 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1656 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.337 | 6.337 | 6.337 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6166.8453 0 -6166.8453 17728.52 100 0 -6379.475 0 -6379.475 -11637.731 Loop time of 2.08914 on 1 procs for 100 steps with 1656 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 = -6166.84525226 -6379.46875748 -6379.47499552 Force two-norm initial, final = 208.753 0.327995 Force max component initial, final = 42.1051 0.0298302 Final line search alpha, max atom move = 1 0.0298302 Iterations, force evaluations = 100 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0372 | 2.0372 | 2.0372 | 0.0 | 97.51 Neigh | 0.027386 | 0.027386 | 0.027386 | 0.0 | 1.31 Comm | 0.014578 | 0.014578 | 0.014578 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009974 | | | 0.48 Nlocal: 1656 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8371 ave 8371 max 8371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380082 ave 380082 max 380082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380082 Ave neighs/atom = 229.518 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.34 | 6.34 | 6.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -6379.475 0 -6379.475 -11637.731 20122.959 106 0 -6380.1542 0 -6380.1542 -1242.8439 19991.474 Loop time of 0.0932989 on 1 procs for 6 steps with 1656 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 = -6379.47499552 -6380.15045788 -6380.15418995 Force two-norm initial, final = 248.586 3.17711 Force max component initial, final = 232.179 2.89174 Final line search alpha, max atom move = 6.94999e-05 0.000200975 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090661 | 0.090661 | 0.090661 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002068 | | | 2.22 Nlocal: 1656 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376828 ave 376828 max 376828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376828 Ave neighs/atom = 227.553 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.097 | 6.097 | 6.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6380.1542 0 -6380.1542 -1242.8439 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1656 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1656 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8524 ave 8524 max 8524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382100 ave 382100 max 382100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382100 Ave neighs/atom = 230.737 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) = 6.097 | 6.097 | 6.097 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 -6380.1542 -6380.1542 41.547602 68.221721 7.0530372 -1242.8439 -1242.8439 92.383506 -4052.4054 231.49025 2.3418017 2998.2249 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1656 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 1656 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8524 ave 8524 max 8524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191050 ave 191050 max 191050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382100 ave 382100 max 382100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382100 Ave neighs/atom = 230.737 Neighbor list builds = 0 Dangerous builds = 0 1656 -6380.1541899499 eV 2.34180169200102 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02