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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -42.424700 0.0000000) to (51.954481 42.424700 9.9073307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6123884 6.1702772 6.6048871 Created 1323 atoms create_atoms CPU = 0.001 seconds 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6123884 6.1702772 6.6048871 Created 1323 atoms create_atoms CPU = 0.001 seconds 1323 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 = 15 25 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 54 atoms, new total = 2592 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 = 15 25 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) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8639.43 0 -8639.43 -957.63016 76 0 -8672.9554 0 -8672.9554 -9061.7734 Loop time of 6.1285 on 1 procs for 76 steps with 2592 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 = -8639.43001866512 -8672.94835396766 -8672.9553850901 Force two-norm initial, final = 22.086675 0.21271961 Force max component initial, final = 3.1432648 0.035824721 Final line search alpha, max atom move = 1.0000000 0.035824721 Iterations, force evaluations = 76 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1049 | 6.1049 | 6.1049 | 0.0 | 99.61 Neigh | 0.011689 | 0.011689 | 0.011689 | 0.0 | 0.19 Comm | 0.0051188 | 0.0051188 | 0.0051188 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006812 | | | 0.11 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6608.00 ave 6608 max 6608 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: 204270.0 ave 204270 max 204270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204270 Ave neighs/atom = 78.807870 Neighbor list builds = 2 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -8672.9554 0 -8672.9554 -9061.7734 43674.551 82 0 -8674.0575 0 -8674.0575 -1639.2755 43251.643 Loop time of 0.426895 on 1 procs for 6 steps with 2592 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 = -8672.95538509007 -8674.05138993161 -8674.05754497768 Force two-norm initial, final = 319.38120 7.5559706 Force max component initial, final = 239.79723 7.2851857 Final line search alpha, max atom move = 4.6700798e-05 0.00034022399 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42508 | 0.42508 | 0.42508 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003064 | 0.0003064 | 0.0003064 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001506 | | | 0.35 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6641.00 ave 6641 max 6641 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: 203926.0 ave 203926 max 203926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203926 Ave neighs/atom = 78.675154 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 = 15 25 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) = 5.680 | 5.680 | 5.680 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8674.0575 0 -8674.0575 -1639.2755 Loop time of 1.80001e-06 on 1 procs for 0 steps with 2592 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 | | 1.8e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6645.00 ave 6645 max 6645 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: 211468.0 ave 211468 max 211468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211468 Ave neighs/atom = 81.584877 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) = 5.680 | 5.680 | 5.680 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 -8674.0575 -8674.0575 51.737774 84.849401 9.8524921 -1639.2755 -1639.2755 268.74049 -5113.4817 -73.085144 2.5657183 1671.6107 Loop time of 2.29996e-06 on 1 procs for 0 steps with 2592 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6645.00 ave 6645 max 6645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105734.0 ave 105734 max 105734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211468.0 ave 211468 max 211468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211468 Ave neighs/atom = 81.584877 Neighbor list builds = 0 Dangerous builds = 0 2592 -8674.05754497768 eV 2.56571826570821 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06