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 = 3.6203867 3.6203867 3.6203867 Created orthogonal box = (0.0000000 -40.480774 0.0000000) to (8.0954308 40.480774 3.6203867) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8572585 4.8572585 3.6203867 Created 102 atoms create_atoms CPU = 0.000 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8572585 4.8572585 3.6203867 Created 102 atoms create_atoms CPU = 0.000 seconds 102 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 ghost atom cutoff = 6 binsize = 3, bins = 3 27 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 200 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 ghost atom cutoff = 6 binsize = 3, bins = 3 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -689.05393 0 -689.05393 30020.688 43 0 -704.98489 0 -704.98489 10419.997 Loop time of 0.322377 on 1 procs for 43 steps with 200 atoms 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -689.053929590679 -704.984514048741 -704.984891109803 Force two-norm initial, final = 44.548065 0.060467622 Force max component initial, final = 16.960602 0.021272944 Final line search alpha, max atom move = 1.0000000 0.021272944 Iterations, force evaluations = 43 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32089 | 0.32089 | 0.32089 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009772 | 0.0009772 | 0.0009772 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005056 | | | 0.16 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2100.00 ave 2100 max 2100 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: 15468.0 ave 15468 max 15468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15468 Ave neighs/atom = 77.340000 Neighbor list builds = 0 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -704.98489 0 -704.98489 10419.997 2372.8688 48 0 -705.00503 0 -705.00503 4681.6514 2382.3313 Loop time of 0.0167824 on 1 procs for 5 steps with 200 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -704.984891109803 -705.005023753534 -705.00503462825 Force two-norm initial, final = 12.940042 0.071879806 Force max component initial, final = 10.312679 0.021150156 Final line search alpha, max atom move = 0.0029639934 6.2688923e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016305 | 0.016305 | 0.016305 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001408 | 0.0001408 | 0.0001408 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003364 | | | 2.00 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2060.00 ave 2060 max 2060 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: 15448.0 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 77.240000 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 ghost atom cutoff = 6 binsize = 3, bins = 3 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.541 | 4.541 | 4.541 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -705.00503 0 -705.00503 4681.6514 Loop time of 1.7e-06 on 1 procs for 0 steps with 200 atoms 117.6% 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 | | 1.7e-06 | | |100.00 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2060.00 ave 2060 max 2060 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: 15448.0 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 77.240000 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) = 4.541 | 4.541 | 4.541 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 -705.00503 -705.00503 8.0975768 80.961548 3.6338607 4681.6514 4681.6514 -1.7375959 14058.094 -11.402206 2.3040053 126.16448 Loop time of 1.8e-06 on 1 procs for 0 steps with 200 atoms 111.1% 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: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2060.00 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7724.00 ave 7724 max 7724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15448.0 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 77.240000 Neighbor list builds = 0 Dangerous builds = 0 200 -705.00503462825 eV 2.30400525342584 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00