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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -65.003385 0.0000000) to (45.961781 65.003385 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2417233 6.0184975 5.1068645 Created 1299 atoms create_atoms CPU = 0.002 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2417233 6.0184975 5.1068645 Created 1299 atoms create_atoms CPU = 0.002 seconds 1299 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 39 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2568 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.106 | 6.106 | 6.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10822.944 0 -10822.944 -712.16193 759 0 -10950.978 0 -10950.978 -12720.839 Loop time of 127.985 on 1 procs for 759 steps with 2568 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 = -10822.9436842289 -10950.9681344485 -10950.9780012586 Force two-norm initial, final = 35.975640 0.32286439 Force max component initial, final = 7.5027063 0.081992510 Final line search alpha, max atom move = 0.55299871 0.045341753 Iterations, force evaluations = 759 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.53 | 127.53 | 127.53 | 0.0 | 99.65 Neigh | 0.26208 | 0.26208 | 0.26208 | 0.0 | 0.20 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08047 | | | 0.06 Nlocal: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10952.0 ave 10952 max 10952 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: 288238.0 ave 288238 max 288238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288238 Ave neighs/atom = 112.24221 Neighbor list builds = 29 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 : 759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.116 | 6.116 | 6.116 Mbytes Step Temp E_pair E_mol TotEng Press Volume 759 0 -10950.978 0 -10950.978 -12720.839 30515.265 784 0 -10966.286 0 -10966.286 10310.418 30072.052 Loop time of 3.25123 on 1 procs for 25 steps with 2568 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 = -10950.9780012586 -10966.2857179582 -10966.2857789522 Force two-norm initial, final = 1198.7036 2.7861718 Force max component initial, final = 1192.6211 1.8875453 Final line search alpha, max atom move = 0.0021951488 0.0041434426 Iterations, force evaluations = 25 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2418 | 3.2418 | 3.2418 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018211 | 0.0018211 | 0.0018211 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007602 | | | 0.23 Nlocal: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10957.0 ave 10957 max 10957 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: 288250.0 ave 288250 max 288250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288250 Ave neighs/atom = 112.24688 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.872 | 5.872 | 5.872 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10966.286 0 -10966.286 10310.418 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2568 atoms 272.7% 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 | | 2.2e-06 | | |100.00 Nlocal: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11058.0 ave 11058 max 11058 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: 289306.0 ave 289306 max 289306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289306 Ave neighs/atom = 112.65810 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) = 5.872 | 5.872 | 5.872 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 -10966.286 -10966.286 46.396838 130.00677 4.9854998 10310.418 10310.418 -88.269096 31117.697 -98.174578 2.2893827 4671.4621 Loop time of 2.50002e-06 on 1 procs for 0 steps with 2568 atoms 240.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11058.0 ave 11058 max 11058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144653.0 ave 144653 max 144653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289306.0 ave 289306 max 289306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289306 Ave neighs/atom = 112.65810 Neighbor list builds = 0 Dangerous builds = 0 2568 -10966.2857789522 eV 2.28938269372778 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:11