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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -43.552456 0.0000000) to (53.336234 43.552456 8.8282762) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1144334 5.3690366 5.8855175 Created 1754 atoms create_atoms CPU = 0.001 seconds 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1144334 5.3690366 5.8855175 Created 1754 atoms create_atoms CPU = 0.001 seconds 1754 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 27 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3450 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.088 | 6.088 | 6.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14165.734 0 -14165.734 8804.4257 339 0 -14490.854 0 -14490.854 -21242.346 Loop time of 33.4108 on 1 procs for 339 steps with 3450 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 = -14165.7337206443 -14490.8407094703 -14490.8535236341 Force two-norm initial, final = 157.46291 0.43529890 Force max component initial, final = 18.407715 0.14782160 Final line search alpha, max atom move = 0.91917797 0.13587436 Iterations, force evaluations = 339 647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.282 | 33.282 | 33.282 | 0.0 | 99.61 Neigh | 0.053084 | 0.053084 | 0.053084 | 0.0 | 0.16 Comm | 0.033507 | 0.033507 | 0.033507 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04245 | | | 0.13 Nlocal: 3450.00 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718.00 ave 8718 max 8718 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: 326658.0 ave 326658 max 326658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326658 Ave neighs/atom = 94.683478 Neighbor list builds = 5 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 : 339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.097 | 6.097 | 6.097 Mbytes Step Temp E_pair E_mol TotEng Press Volume 339 0 -14490.854 0 -14490.854 -21242.346 41014.829 354 0 -14497.1 0 -14497.1 -2044.1851 40531.598 Loop time of 0.914357 on 1 procs for 15 steps with 3450 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 = -14490.8535236342 -14497.1003012723 -14497.1004171473 Force two-norm initial, final = 938.96474 3.7707856 Force max component initial, final = 915.55381 2.2812769 Final line search alpha, max atom move = 0.00069016022 0.0015744465 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90902 | 0.90902 | 0.90902 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008598 | 0.0008598 | 0.0008598 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004472 | | | 0.49 Nlocal: 3450.00 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8738.00 ave 8738 max 8738 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: 327398.0 ave 327398 max 327398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327398 Ave neighs/atom = 94.897971 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.235 | 6.235 | 6.235 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14497.1 0 -14497.1 -2044.1851 Loop time of 2.10002e-06 on 1 procs for 0 steps with 3450 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: 3450.00 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8759.00 ave 8759 max 8759 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: 332344.0 ave 332344 max 332344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332344 Ave neighs/atom = 96.331594 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) = 6.235 | 6.235 | 6.235 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 -14497.1 -14497.1 52.601837 87.104913 8.8460657 -2044.1851 -2044.1851 88.935099 -6295.2753 73.78501 2.3060466 9643.8986 Loop time of 2.7999e-06 on 1 procs for 0 steps with 3450 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 | | 2.8e-06 | | |100.00 Nlocal: 3450.00 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8759.00 ave 8759 max 8759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166172.0 ave 166172 max 166172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332344.0 ave 332344 max 332344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332344 Ave neighs/atom = 96.331594 Neighbor list builds = 0 Dangerous builds = 0 3450 -14497.1004171473 eV 2.30604657164194 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34