LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -58.9729 0) to (29.4844 58.9729 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00679 5.00679 4.05 Created 426 atoms create_atoms CPU = 0.000267982 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00679 5.00679 4.05 Created 426 atoms create_atoms CPU = 0.00012207 secs 426 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 7 28 1 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 840 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2809.315 0 -2809.315 -797.83763 21 0 -2814.864 0 -2814.864 -4234.5165 Loop time of 0.128008 on 1 procs for 21 steps with 840 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2809.31504751 -2814.8622359 -2814.86395362 Force two-norm initial, final = 9.19381 0.0947849 Force max component initial, final = 2.49686 0.0182611 Final line search alpha, max atom move = 1 0.0182611 Iterations, force evaluations = 21 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12565 | 0.12565 | 0.12565 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008478 | | | 0.66 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6755 ave 6755 max 6755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117208 ave 117208 max 117208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117208 Ave neighs/atom = 139.533 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -2814.864 0 -2814.864 -4234.5165 14084.155 24 0 -2814.9327 0 -2814.9327 -882.22645 14024.361 Loop time of 0.017684 on 1 procs for 3 steps with 840 atoms 113.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2814.86395362 -2814.9303562 -2814.93271227 Force two-norm initial, final = 45.6059 2.63163 Force max component initial, final = 35.6383 2.49958 Final line search alpha, max atom move = 0.000132973 0.000332377 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016987 | 0.016987 | 0.016987 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005157 | | | 2.92 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6740 ave 6740 max 6740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118280 ave 118280 max 118280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118280 Ave neighs/atom = 140.81 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.13 | 5.13 | 5.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2814.9327 0 -2814.9327 -882.22645 Loop time of 1.90735e-06 on 1 procs for 0 steps with 840 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6755 ave 6755 max 6755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118456 ave 118456 max 118456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118456 Ave neighs/atom = 141.019 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) = 5.13 | 5.13 | 5.13 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 -2814.9327 -2814.9327 29.434806 117.94588 4.039607 -882.22645 -882.22645 285.07719 -2838.8274 -92.929112 2.5889111 441.29646 Loop time of 2.14577e-06 on 1 procs for 0 steps with 840 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6755 ave 6755 max 6755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59228 ave 59228 max 59228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118456 ave 118456 max 118456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118456 Ave neighs/atom = 141.019 Neighbor list builds = 0 Dangerous builds = 0 840 -2814.93271227235 eV 2.5889110636269 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00