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 -46.473544 0.0000000) to (32.858898 46.473544 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9786209 6.3367499 5.7200000 Created 532 atoms create_atoms CPU = 0.001 seconds 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9786209 6.3367499 5.7200000 Created 532 atoms create_atoms CPU = 0.001 seconds 532 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 = 11 29 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1048 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 = 11 29 2 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) = 4.597 | 4.597 | 4.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3482.8493 0 -3482.8493 5499.4814 45 0 -3509.8825 0 -3509.8825 -1255.299 Loop time of 1.34197 on 1 procs for 45 steps with 1048 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3482.84927649914 -3509.87943937058 -3509.8825006689 Force two-norm initial, final = 32.678900 0.12835892 Force max component initial, final = 7.1941832 0.014138970 Final line search alpha, max atom move = 1.0000000 0.014138970 Iterations, force evaluations = 45 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 99.51 Neigh | 0.0019245 | 0.0019245 | 0.0019245 | 0.0 | 0.14 Comm | 0.0025034 | 0.0025034 | 0.0025034 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002126 | | | 0.16 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353.00 ave 4353 max 4353 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: 79992.0 ave 79992 max 79992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79992 Ave neighs/atom = 76.328244 Neighbor list builds = 1 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3509.8825 0 -3509.8825 -1255.299 17469.674 47 0 -3509.8969 0 -3509.8969 -81.394989 17443.577 Loop time of 0.0794466 on 1 procs for 2 steps with 1048 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3509.8825006689 -3509.89549639544 -3509.89694956633 Force two-norm initial, final = 21.867219 0.15245841 Force max component initial, final = 19.348944 0.054792120 Final line search alpha, max atom move = 0.00032898762 1.8025930e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078948 | 0.078948 | 0.078948 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001102 | 0.0001102 | 0.0001102 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003886 | | | 0.49 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353.00 ave 4353 max 4353 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: 80192.0 ave 80192 max 80192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80192 Ave neighs/atom = 76.519084 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 = 11 29 2 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) = 4.735 | 4.735 | 4.735 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3509.8969 0 -3509.8969 -81.394989 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1048 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353.00 ave 4353 max 4353 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: 80256.0 ave 80256 max 80256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80256 Ave neighs/atom = 76.580153 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) = 4.735 | 4.735 | 4.735 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 -3509.8969 -3509.8969 32.858307 92.947088 5.7115578 -81.394989 -81.394989 -4.7353698 -234.42442 -5.0251781 2.583137 633.48438 Loop time of 2.49999e-06 on 1 procs for 0 steps with 1048 atoms 160.0% 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: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353.00 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128.0 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80256.0 ave 80256 max 80256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80256 Ave neighs/atom = 76.580153 Neighbor list builds = 0 Dangerous builds = 0 1048 -3509.89694956633 eV 2.58313696376093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01