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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -39.078342 0.0000000) to (47.856954 39.078342 8.0893016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4693661 5.0239336 5.3928677 Created 842 atoms create_atoms CPU = 0.001 seconds 842 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4693661 5.0239336 5.3928677 Created 842 atoms create_atoms CPU = 0.001 seconds 842 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 15 24 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1664 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.623 | 4.623 | 4.623 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12138.23 0 -12138.23 13881.012 94 0 -12354.077 0 -12354.077 -7727.411 Loop time of 4.89556 on 1 procs for 94 steps with 1664 atoms 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12138.2304931651 -12354.0662053387 -12354.07682204 Force two-norm initial, final = 170.01633 0.35603595 Force max component initial, final = 27.556458 0.064552426 Final line search alpha, max atom move = 1.0000000 0.064552426 Iterations, force evaluations = 94 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8588 | 4.8588 | 4.8588 | 0.0 | 99.25 Neigh | 0.023829 | 0.023829 | 0.023829 | 0.0 | 0.49 Comm | 0.0063381 | 0.0063381 | 0.0063381 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006609 | | | 0.14 Nlocal: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4914.00 ave 4914 max 4914 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: 99552.0 ave 99552 max 99552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99552 Ave neighs/atom = 59.826923 Neighbor list builds = 4 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.008 | 5.008 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -12354.077 0 -12354.077 -7727.411 30256.745 97 0 -12354.314 0 -12354.314 -1595.7889 30160.138 Loop time of 0.175589 on 1 procs for 3 steps with 1664 atoms 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12354.0768220401 -12354.3079771262 -12354.3139468957 Force two-norm initial, final = 193.24707 6.7740299 Force max component initial, final = 169.07294 6.1953396 Final line search alpha, max atom move = 4.5312118e-05 0.00028072396 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17477 | 0.17477 | 0.17477 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001479 | 0.0001479 | 0.0001479 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006673 | | | 0.38 Nlocal: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4918.00 ave 4918 max 4918 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: 99516.0 ave 99516 max 99516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99516 Ave neighs/atom = 59.805288 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.146 | 5.146 | 5.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12354.314 0 -12354.314 -1595.7889 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1664 atoms 142.9% 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: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923.00 ave 4923 max 4923 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: 101224.0 ave 101224 max 101224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101224 Ave neighs/atom = 60.831731 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) = 5.146 | 5.146 | 5.146 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 -12354.314 -12354.314 47.821376 78.156683 8.0694724 -1595.7889 -1595.7889 328.86614 -5259.9787 143.74579 2.6176498 2237.5357 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1664 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: 1664.00 ave 1664 max 1664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4923.00 ave 4923 max 4923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50612.0 ave 50612 max 50612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101224.0 ave 101224 max 101224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101224 Ave neighs/atom = 60.831731 Neighbor list builds = 0 Dangerous builds = 0 1664 -12354.3139468957 eV 2.61764984850632 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05