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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -52.010236 0.0000000) to (31.847612 52.010236 8.0893016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1367117 5.0329290 5.3928677 Created 748 atoms create_atoms CPU = 0.001 seconds 748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1367117 5.0329290 5.3928677 Created 748 atoms create_atoms CPU = 0.001 seconds 748 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 32 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1474 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10856.009 0 -10856.009 5063.2976 115 0 -10962.888 0 -10962.888 -11540.242 Loop time of 4.76452 on 1 procs for 115 steps with 1474 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10856.0093369217 -10962.8775255854 -10962.887752945 Force two-norm initial, final = 88.139222 0.35483070 Force max component initial, final = 16.250819 0.068618169 Final line search alpha, max atom move = 1.0000000 0.068618169 Iterations, force evaluations = 115 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7427 | 4.7427 | 4.7427 | 0.0 | 99.54 Neigh | 0.0078341 | 0.0078341 | 0.0078341 | 0.0 | 0.16 Comm | 0.0064613 | 0.0064613 | 0.0064613 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007557 | | | 0.16 Nlocal: 1474.00 ave 1474 max 1474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4403.00 ave 4403 max 4403 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: 88324.0 ave 88324 max 88324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88324 Ave neighs/atom = 59.921303 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115 0 -10962.888 0 -10962.888 -11540.242 26798.268 119 0 -10963.431 0 -10963.431 -1268.0702 26655.226 Loop time of 0.12325 on 1 procs for 4 steps with 1474 atoms 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10962.887752945 -10963.4246538638 -10963.4305308818 Force two-norm initial, final = 280.78326 8.6707512 Force max component initial, final = 228.48353 8.6597925 Final line search alpha, max atom move = 3.9099428e-05 0.00033859293 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12237 | 0.12237 | 0.12237 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001581 | 0.0001581 | 0.0001581 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007205 | | | 0.58 Nlocal: 1474.00 ave 1474 max 1474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760.00 ave 4760 max 4760 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: 87642.0 ave 87642 max 87642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87642 Ave neighs/atom = 59.458616 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.754 | 4.754 | 4.754 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10963.431 0 -10963.431 -1268.0702 Loop time of 1.99996e-06 on 1 procs for 0 steps with 1474 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1474.00 ave 1474 max 1474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760.00 ave 4760 max 4760 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: 91042.0 ave 91042 max 91042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91042 Ave neighs/atom = 61.765265 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) = 4.754 | 4.754 | 4.754 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 -10963.431 -10963.431 31.737476 104.02047 8.0740449 -1268.0702 -1268.0702 8.5330842 -4332.2797 519.53596 2.6013751 1419.7384 Loop time of 2.69996e-06 on 1 procs for 0 steps with 1474 atoms 148.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 1474.00 ave 1474 max 1474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760.00 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45521.0 ave 45521 max 45521 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91042.0 ave 91042 max 91042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91042 Ave neighs/atom = 61.765265 Neighbor list builds = 0 Dangerous builds = 0 1474 -10963.4305308818 eV 2.6013751025486 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05